CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at CCD/3-21G

	hartrees
Energy at 0K	-309.240808
Energy at 298.15K	-309.256366
HF Energy	-308.497446
Nuclear repulsion energy	309.988415

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CCD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3106	3020	42.78
2	A₁	3063	2978	25.65
3	A₁	3034	2950	13.00
4	A₁	2984	2902	55.46
5	A₁	1616	1572	0.10
6	A₁	1586	1542	7.71
7	A₁	1576	1533	1.70
8	A₁	1490	1448	0.73
9	A₁	1473	1432	3.56
10	A₁	1385	1347	0.06
11	A₁	1184	1151	0.01
12	A₁	1038	1010	0.95
13	A₁	955	928	13.29
14	A₁	930	905	5.95
15	A₁	432	420	0.92
16	A₁	315	306	0.09
17	A₁	101	98	0.22
18	A₂	3113	3026	0.00
19	A₂	3086	3001	0.00
20	A₂	3008	2924	0.00
21	A₂	1584	1540	0.00
22	A₂	1366	1328	0.00
23	A₂	1308	1272	0.00
24	A₂	1205	1172	0.00
25	A₂	945	918	0.00
26	A₂	796	774	0.00
27	A₂	244	237	0.00
28	A₂	135	131	0.00
29	A₂	77	75	0.00
30	B₁	3113	3027	100.85
31	B₁	3086	3001	5.84
32	B₁	3010	2926	86.54
33	B₁	1584	1540	14.48
34	B₁	1366	1328	0.07
35	B₁	1309	1273	0.84
36	B₁	1230	1196	4.18
37	B₁	958	931	3.53
38	B₁	797	775	4.42
39	B₁	243	236	0.12
40	B₁	160	155	7.62
41	B₁	49	48	0.49
42	B₂	3106	3020	17.03
43	B₂	3063	2978	3.25
44	B₂	3034	2950	28.68
45	B₂	2979	2896	5.72
46	B₂	1603	1558	9.13
47	B₂	1585	1541	0.72
48	B₂	1575	1531	2.72
49	B₂	1482	1441	10.73
50	B₂	1429	1389	36.44
51	B₂	1367	1329	18.95
52	B₂	1150	1118	18.32
53	B₂	1131	1100	119.30
54	B₂	1025	996	0.00
55	B₂	897	872	4.13
56	B₂	502	489	7.52
57	B₂	249	242	2.16

Unscaled Zero Point Vibrational Energy (zpe) 43105.2 cm^-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 41911.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at CCD/3-21G

A	B	C
0.44031	0.02577	0.02503

See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.377
C2	0.000	1.217	-0.437
C3	0.000	-1.217	-0.437
C4	0.000	2.403	0.545
C5	0.000	-2.403	0.545
C6	0.000	3.764	-0.200
C7	0.000	-3.764	-0.200
H8	0.893	1.255	-1.086
H9	-0.893	1.255	-1.086
H10	-0.893	-1.255	-1.086
H11	0.893	-1.255	-1.086
H12	0.887	2.314	1.187
H13	-0.887	2.314	1.187
H14	-0.887	-2.314	1.187
H15	0.887	-2.314	1.187
H16	0.000	4.599	0.514
H17	-0.892	3.856	-0.837
H18	0.892	3.856	-0.837
H19	0.000	-4.599	0.514
H20	0.892	-3.856	-0.837
H21	-0.892	-3.856	-0.837

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4640	1.4640	2.4085	2.4085	3.8084	3.8084	2.1247	2.1247	2.1247	2.1247	2.6070	2.6070	2.6070	2.6070	4.6009	4.1398	4.1398	4.6009	4.1398	4.1398
C2	1.4640		2.4333	1.5396	3.7501	2.5588	4.9867	1.1047	1.1047	2.7074	2.7074	2.1511	2.1511	3.9860	3.9860	3.5134	2.8144	2.8144	5.8928	5.1658	5.1658
C3	1.4640	2.4333		3.7501	1.5396	4.9867	2.5588	2.7074	2.7074	1.1047	1.1047	3.9860	3.9860	2.1511	2.1511	5.8928	5.1658	5.1658	3.5134	2.8144	2.8144
C4	2.4085	1.5396	3.7501		4.8054	1.5521	6.2119	2.1845	2.1845	4.1034	4.1034	1.0984	1.0984	4.8421	4.8421	2.1964	2.1947	2.1947	7.0016	6.4710	6.4710
C5	2.4085	3.7501	1.5396	4.8054		6.2119	1.5521	4.1034	4.1034	2.1845	2.1845	4.8421	4.8421	1.0984	1.0984	7.0016	6.4710	6.4710	2.1964	2.1947	2.1947
C6	3.8084	2.5588	4.9867	1.5521	6.2119		7.5288	2.8066	2.8066	5.1751	5.1751	2.1939	2.1939	6.2974	6.2974	1.0983	1.0997	1.0997	8.3937	7.6987	7.6987
C7	3.8084	4.9867	2.5588	6.2119	1.5521	7.5288		5.1751	5.1751	2.8066	2.8066	6.2974	6.2974	2.1939	2.1939	8.3937	7.6987	7.6987	1.0983	1.0997	1.0997
H8	2.1247	1.1047	2.7074	2.1845	4.1034	2.8066	5.1751		1.7867	3.0817	2.5109	2.5069	3.0746	4.5906	4.2314	3.8126	3.1639	2.6123	6.1343	5.1174	5.4197
H9	2.1247	1.1047	2.7074	2.1845	4.1034	2.8066	5.1751	1.7867		2.5109	3.0817	3.0746	2.5069	4.2314	4.5906	3.8126	2.6123	3.1639	6.1343	5.4197	5.1174
H10	2.1247	2.7074	1.1047	4.1034	2.1845	5.1751	2.8066	3.0817	2.5109		1.7867	4.5906	4.2314	2.5069	3.0746	6.1343	5.1174	5.4197	3.8126	3.1639	2.6123
H11	2.1247	2.7074	1.1047	4.1034	2.1845	5.1751	2.8066	2.5109	3.0817	1.7867		4.2314	4.5906	3.0746	2.5069	6.1343	5.4197	5.1174	3.8126	2.6123	3.1639
H12	2.6070	2.1511	3.9860	1.0984	4.8421	2.1939	6.2974	2.5069	3.0746	4.5906	4.2314		1.7736	4.9563	4.6281	2.5416	3.1043	2.5444	7.0020	6.4934	6.7326
H13	2.6070	2.1511	3.9860	1.0984	4.8421	2.1939	6.2974	3.0746	2.5069	4.2314	4.5906	1.7736		4.6281	4.9563	2.5416	2.5444	3.1043	7.0020	6.7326	6.4934
H14	2.6070	3.9860	2.1511	4.8421	1.0984	6.2974	2.1939	4.5906	4.2314	2.5069	3.0746	4.9563	4.6281		1.7736	7.0020	6.4934	6.7326	2.5416	3.1043	2.5444
H15	2.6070	3.9860	2.1511	4.8421	1.0984	6.2974	2.1939	4.2314	4.5906	3.0746	2.5069	4.6281	4.9563	1.7736		7.0020	6.7326	6.4934	2.5416	2.5444	3.1043
H16	4.6009	3.5134	5.8928	2.1964	7.0016	1.0983	8.3937	3.8126	3.8126	6.1343	6.1343	2.5416	2.5416	7.0020	7.0020		1.7813	1.7813	9.1978	8.6084	8.6084
H17	4.1398	2.8144	5.1658	2.1947	6.4710	1.0997	7.6987	3.1639	2.6123	5.1174	5.4197	3.1043	2.5444	6.4934	6.7326	1.7813		1.7832	8.6084	7.9152	7.7118
H18	4.1398	2.8144	5.1658	2.1947	6.4710	1.0997	7.6987	2.6123	3.1639	5.4197	5.1174	2.5444	3.1043	6.7326	6.4934	1.7813	1.7832		8.6084	7.7118	7.9152
H19	4.6009	5.8928	3.5134	7.0016	2.1964	8.3937	1.0983	6.1343	6.1343	3.8126	3.8126	7.0020	7.0020	2.5416	2.5416	9.1978	8.6084	8.6084		1.7813	1.7813
H20	4.1398	5.1658	2.8144	6.4710	2.1947	7.6987	1.0997	5.1174	5.4197	3.1639	2.6123	6.4934	6.7326	3.1043	2.5444	8.6084	7.9152	7.7118	1.7813		1.7832
H21	4.1398	5.1658	2.8144	6.4710	2.1947	7.6987	1.0997	5.4197	5.1174	2.6123	3.1639	6.7326	6.4934	2.5444	3.1043	8.6084	7.7118	7.9152	1.7813	1.7832

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	106.593	O1	C2	H8	110.842
O1	C2	H9	110.842	O1	C3	C5	106.593
O1	C3	H10	110.842	O1	C3	H11	110.842
C2	O1	C3	112.412	C2	C4	C6	111.713
C2	C4	H12	108.092	C2	C4	H13	108.092
C3	C5	C7	111.713	C3	C5	H14	108.092
C3	C5	H15	108.092	C4	C2	H8	110.324
C4	C2	H9	110.324	C4	C6	H16	110.771
C4	C6	H17	110.550	C4	C6	H18	110.550
C5	C3	H10	110.324	C5	C3	H11	110.324
C5	C7	H19	110.771	C5	C7	H20	110.550
C5	C7	H21	110.550	C6	C4	H12	110.565
C6	C4	H13	110.565	C7	C5	H14	110.565
C7	C5	H15	110.565	H8	C2	H9	107.937
H10	C3	H11	107.937	H12	C4	H13	107.675
H14	C5	H15	107.675	H16	C6	H17	108.273
H16	C6	H18	108.273	H17	C6	H18	108.338
H19	C7	H20	108.273	H19	C7	H21	108.273
H20	C7	H21	108.338

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at CCD/3-21G

	hartrees
Energy at 0K	-309.243767
Energy at 298.15K	-309.259631
HF Energy	-308.499532
Nuclear repulsion energy	322.947922

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CCD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3056	3.73
2	A	3104	3018	57.60
3	A	3088	3002	0.09
4	A	3051	2966	3.35
5	A	3040	2956	3.89
6	A	3017	2933	1.19
7	A	2990	2907	63.90
8	A	1612	1567	0.88
9	A	1596	1551	4.94
10	A	1577	1533	8.33
11	A	1560	1517	0.66
12	A	1485	1444	5.42
13	A	1460	1420	1.83
14	A	1426	1387	0.01
15	A	1358	1320	0.43
16	A	1294	1258	0.13
17	A	1208	1175	1.67
18	A	1162	1130	6.78
19	A	1060	1030	1.79
20	A	973	946	1.27
21	A	936	910	9.84
22	A	886	862	0.49
23	A	769	748	1.40
24	A	483	470	0.17
25	A	351	341	0.93
26	A	275	267	0.96
27	A	167	162	0.06
28	A	123	119	0.00
29	A	50	48	0.00
30	B	3143	3056	33.64
31	B	3104	3018	29.96
32	B	3088	3002	24.18
33	B	3051	2966	51.47
34	B	3040	2956	44.86
35	B	3018	2935	77.03
36	B	2984	2902	3.55
37	B	1596	1552	7.65
38	B	1595	1551	6.65
39	B	1577	1533	3.57
40	B	1560	1517	5.41
41	B	1470	1429	16.19
42	B	1426	1386	3.83
43	B	1416	1376	48.71
44	B	1348	1311	0.16
45	B	1295	1259	3.60
46	B	1212	1179	3.90
47	B	1160	1128	17.45
48	B	1112	1081	111.06
49	B	1028	1000	22.28
50	B	973	946	0.38
51	B	866	842	0.57
52	B	813	791	5.53
53	B	501	487	1.56
54	B	326	317	1.88
55	B	246	239	6.20
56	B	179	174	5.47
57	B	67	65	2.02

Unscaled Zero Point Vibrational Energy (zpe) 43214.9 cm^-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 42017.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at CCD/3-21G

A	B	C
0.16666	0.03804	0.03601

See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.131
C2	0.038	1.220	0.942
C3	-0.038	-1.220	0.942
C4	0.000	2.396	-0.054
C5	0.000	-2.396	-0.054
C6	-1.292	2.348	-0.913
C7	1.292	-2.348	-0.913
H8	-0.835	1.264	1.617
H9	0.954	1.248	1.557
H10	0.835	-1.264	1.617
H11	-0.954	-1.248	1.557
H12	0.882	2.317	-0.705
H13	0.065	3.344	0.501
H14	-0.882	-2.317	-0.705
H15	-0.065	-3.344	0.501
H16	-1.288	3.135	-1.679
H17	-1.355	1.367	-1.394
H18	-2.178	2.486	-0.276
H19	1.288	-3.135	-1.679
H20	1.355	-1.367	-1.394
H21	2.178	-2.486	-0.276

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4661	1.4661	2.4032	2.4032	2.8761	2.8761	2.1222	2.1221	2.1222	2.1221	2.6160	3.3650	2.6160	3.3650	3.8422	2.4551	3.3300	3.8422	2.4551	3.3300
C2	1.4661		2.4421	1.5412	3.7514	2.5456	4.2129	1.1044	1.1037	2.6947	2.7308	2.1508	2.1689	4.0088	4.5868	3.5064	2.7236	2.8276	5.2349	3.7261	4.4498
C3	1.4661	2.4421		3.7514	1.5412	4.2129	2.5456	2.6947	2.7308	1.1044	1.1037	4.0088	4.5868	2.1508	2.1689	5.2349	3.7261	4.4498	3.5064	2.7236	2.8276
C4	2.4032	1.5412	3.7514		4.7923	1.5519	4.9917	2.1846	2.1960	4.1089	4.0972	1.0989	1.1002	4.8388	5.7672	2.2016	2.1660	2.1914	5.9072	4.2178	5.3505
C5	2.4032	3.7514	1.5412	4.7923		4.9917	1.5519	4.1089	4.0972	2.1846	2.1960	4.8388	5.7672	1.0989	1.1002	5.9072	4.2178	5.3505	2.2016	2.1660	2.1914
C6	2.8761	2.5456	4.2129	1.5519	4.9917		5.3604	2.7903	3.5146	4.8958	4.3761	2.1837	2.1977	4.6879	5.9922	1.0985	1.0953	1.1002	6.1081	4.5865	5.9846
C7	2.8761	4.2129	2.5456	4.9917	1.5519	5.3604		4.8958	4.3761	2.7903	3.5146	4.6879	5.9922	2.1837	2.1977	6.1081	4.5865	5.9846	1.0985	1.0953	1.1002
H8	2.1222	1.1044	2.6947	2.1846	4.1089	2.7903	4.8958		1.7899	3.0289	2.5154	3.0738	2.5265	4.2677	4.8029	3.8178	3.0577	2.6234	5.8924	4.5585	5.1692
H9	2.1221	1.1037	2.7308	2.1960	4.0972	3.5146	4.3761	1.7899		2.5154	3.1422	2.5025	2.5094	4.6040	4.8210	4.3657	3.7488	3.8342	5.4590	3.9634	4.3362
H10	2.1222	2.6947	1.1044	4.1089	2.1846	4.8958	2.7903	3.0289	2.5154		1.7899	4.2677	4.8029	3.0738	2.5265	5.8924	4.5585	5.1692	3.8178	3.0577	2.6234
H11	2.1221	2.7308	1.1037	4.0972	2.1960	4.3761	3.5146	2.5154	3.1422	1.7899		4.6040	4.8210	2.5025	2.5094	5.4590	3.9634	4.3362	4.3657	3.7488	3.8342
H12	2.6160	2.1508	4.0088	1.0989	4.8388	2.1837	4.6879	3.0738	2.5025	4.2677	4.6040		1.7822	4.9581	5.8647	2.5153	2.5259	3.0946	5.5532	3.7772	4.9931
H13	3.3650	2.1689	4.5868	1.1002	5.7672	2.1977	5.9922	2.5265	2.5094	4.8029	4.8210	1.7822		5.8647	6.6891	2.5745	3.0849	2.5242	6.9445	5.2387	6.2495
H14	2.6160	4.0088	2.1508	4.8388	1.0989	4.6879	2.1837	4.2677	4.6040	3.0738	2.5025	4.9581	5.8647		1.7822	5.5532	3.7772	4.9931	2.5153	2.5259	3.0946
H15	3.3650	4.5868	2.1689	5.7672	1.1002	5.9922	2.1977	4.8029	4.8210	2.5265	2.5094	5.8647	6.6891	1.7822		6.9445	5.2387	6.2495	2.5745	3.0849	2.5242
H16	3.8422	3.5064	5.2349	2.2016	5.9072	1.0985	6.1081	3.8178	4.3657	5.8924	5.4590	2.5153	2.5745	5.5532	6.9445		1.7925	1.7845	6.7784	5.2276	6.7511
H17	2.4551	2.7236	3.7261	2.1660	4.2178	1.0953	4.5865	3.0577	3.7488	4.5585	3.9634	2.5259	3.0849	3.7772	5.2387	1.7925		1.7838	5.2276	3.8483	5.3453
H18	3.3300	2.8276	4.4498	2.1914	5.3505	1.1002	5.9846	2.6234	3.8342	5.1692	4.3362	3.0946	2.5242	4.9931	6.2495	1.7845	1.7838		6.7511	5.3453	6.6103
H19	3.8422	5.2349	3.5064	5.9072	2.2016	6.1081	1.0985	5.8924	5.4590	3.8178	4.3657	5.5532	6.9445	2.5153	2.5745	6.7784	5.2276	6.7511		1.7925	1.7845
H20	2.4551	3.7261	2.7236	4.2178	2.1660	4.5865	1.0953	4.5585	3.9634	3.0577	3.7488	3.7772	5.2387	2.5259	3.0849	5.2276	3.8483	5.3453	1.7925		1.7838
H21	3.3300	4.4498	2.8276	5.3505	2.1914	5.9846	1.1002	5.1692	4.3362	2.6234	3.8342	4.9931	6.2495	3.0946	2.5242	6.7511	5.3453	6.6103	1.7845	1.7838

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	106.068	O1	C2	H8	110.516
O1	C2	H9	110.547	O1	C3	C5	106.068
O1	C3	H10	110.516	O1	C3	H11	110.547
C2	O1	C3	112.787	C2	C4	C6	110.767
C2	C4	H12	107.935	C2	C4	H13	109.258
C3	C5	C7	110.767	C3	C5	H14	107.935
C3	C5	H15	109.258	C4	C2	H8	110.234
C4	C2	H9	111.174	C4	C6	H16	111.178
C4	C6	H17	108.581	C4	C6	H18	110.276
C5	C3	H10	110.234	C5	C3	H11	111.174
C5	C7	H19	111.178	C5	C7	H20	108.581
C5	C7	H21	110.276	C6	C4	H12	109.752
C6	C4	H13	110.776	C7	C5	H14	109.752
C7	C5	H15	110.776	H8	C2	H9	108.312
H10	C3	H11	108.312	H12	C4	H13	108.273
H14	C5	H15	108.273	H16	C6	H17	109.583
H16	C6	H18	108.510	H17	C6	H18	108.675
H19	C7	H20	109.583	H19	C7	H21	108.510
H20	C7	H21	108.675

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: CCD/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: CCD/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)