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 MP2/SDD

	hartrees
Energy at 0K	-310.767130
Energy at 298.15K	-310.782428
HF Energy	-310.118339
Nuclear repulsion energy	307.247242

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 MP2/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3122	3014	67.77
2	A₁	3055	2949	52.07
3	A₁	3015	2911	26.26
4	A₁	2981	2877	104.47
5	A₁	1555	1501	4.06
6	A₁	1545	1491	7.55
7	A₁	1535	1482	1.91
8	A₁	1468	1417	2.38
9	A₁	1452	1402	2.85
10	A₁	1373	1325	0.85
11	A₁	1180	1139	0.55
12	A₁	1060	1023	0.58
13	A₁	936	904	0.22
14	A₁	903	872	21.34
15	A₁	417	403	0.98
16	A₁	304	293	0.24
17	A₁	100	96	0.38
18	A₂	3127	3018	0.00
19	A₂	3102	2995	0.00
20	A₂	3034	2929	0.00
21	A₂	1543	1490	0.00
22	A₂	1328	1282	0.00
23	A₂	1281	1237	0.00
24	A₂	1179	1138	0.00
25	A₂	924	892	0.00
26	A₂	797	769	0.00
27	A₂	225	217	0.00
28	A₂	121	117	0.00
29	A₂	58	56	0.00
30	B₁	3127	3019	173.63
31	B₁	3103	2995	5.63
32	B₁	3033	2928	102.12
33	B₁	1543	1490	18.39
34	B₁	1331	1285	0.03
35	B₁	1284	1239	0.74
36	B₁	1201	1160	5.75
37	B₁	936	903	2.38
38	B₁	800	772	5.41
39	B₁	228	220	0.32
40	B₁	138	133	10.37
41	B₁	50	48	0.60
42	B₂	3122	3014	28.26
43	B₂	3054	2948	0.64
44	B₂	3015	2910	59.28
45	B₂	2976	2873	13.40
46	B₂	1549	1495	7.90
47	B₂	1541	1487	0.01
48	B₂	1534	1481	1.64
49	B₂	1459	1408	15.41
50	B₂	1424	1374	23.12
51	B₂	1358	1311	14.65
52	B₂	1147	1107	0.06
53	B₂	1069	1032	137.65
54	B₂	1047	1011	31.78
55	B₂	901	870	1.00
56	B₂	494	477	7.52
57	B₂	246	237	1.80

Unscaled Zero Point Vibrational Energy (zpe) 42713.6 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 41231.5 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 MP2/SDD

A	B	C
0.43474	0.02522	0.02451

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

Geometric Data calculated at MP2/SDD

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.398
C2	0.000	1.237	-0.423
C3	0.000	-1.237	-0.423
C4	0.000	2.438	0.547
C5	0.000	-2.438	0.547
C6	0.000	3.797	-0.223
C7	0.000	-3.797	-0.223
H8	0.902	1.251	-1.072
H9	-0.902	1.251	-1.072
H10	-0.902	-1.251	-1.072
H11	0.902	-1.251	-1.072
H12	0.893	2.367	1.195
H13	-0.893	2.367	1.195
H14	-0.893	-2.367	1.195
H15	0.893	-2.367	1.195
H16	0.000	4.646	0.484
H17	-0.896	3.888	-0.866
H18	0.896	3.888	-0.866
H19	0.000	-4.646	0.484
H20	0.896	-3.888	-0.866
H21	-0.896	-3.888	-0.866

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		1.4843	1.4843	2.4426	2.4426	3.8477	3.8477	2.1303	2.1303	2.1303	2.1303	2.6519	2.6519	2.6519	2.6519	4.6467	4.1847	4.1847	4.6467	4.1847	4.1847
C2	1.4843		2.4732	1.5443	3.8006	2.5684	5.0378	1.1115	1.1115	2.7242	2.7242	2.1659	2.1659	4.0493	4.0493	3.5278	2.8329	2.8329	5.9520	5.2206	5.2206
C3	1.4843	2.4732		3.8006	1.5443	5.0378	2.5684	2.7242	2.7242	1.1115	1.1115	4.0493	4.0493	2.1659	2.1659	5.9520	5.2206	5.2206	3.5278	2.8329	2.8329
C4	2.4426	1.5443	3.8006		4.8761	1.5623	6.2827	2.2013	2.2013	4.1281	4.1281	1.1051	1.1051	4.9296	4.9296	2.2088	2.2135	2.2135	7.0843	6.5430	6.5430
C5	2.4426	3.8006	1.5443	4.8761		6.2827	1.5623	4.1281	4.1281	2.2013	2.2013	4.9296	4.9296	1.1051	1.1051	7.0843	6.5430	6.5430	2.2088	2.2135	2.2135
C6	3.8477	2.5684	5.0378	1.5623	6.2827		7.5944	2.8320	2.8320	5.1975	5.1975	2.2032	2.2032	6.3875	6.3875	1.1045	1.1060	1.1060	8.4727	7.7634	7.7634
C7	3.8477	5.0378	2.5684	6.2827	1.5623	7.5944		5.1975	5.1975	2.8320	2.8320	6.3875	6.3875	2.2032	2.2032	8.4727	7.7634	7.7634	1.1045	1.1060	1.1060
H8	2.1303	1.1115	2.7242	2.2013	4.1281	2.8320	5.1975		1.8047	3.0842	2.5011	2.5265	3.0992	4.6307	4.2687	3.8422	3.1983	2.6450	6.1646	5.1422	5.4475
H9	2.1303	1.1115	2.7242	2.2013	4.1281	2.8320	5.1975	1.8047		2.5011	3.0842	3.0992	2.5265	4.2687	4.6307	3.8422	2.6450	3.1983	6.1646	5.4475	5.1422
H10	2.1303	2.7242	1.1115	4.1281	2.2013	5.1975	2.8320	3.0842	2.5011		1.8047	4.6307	4.2687	2.5265	3.0992	6.1646	5.1422	5.4475	3.8422	3.1983	2.6450
H11	2.1303	2.7242	1.1115	4.1281	2.2013	5.1975	2.8320	2.5011	3.0842	1.8047		4.2687	4.6307	3.0992	2.5265	6.1646	5.4475	5.1422	3.8422	2.6450	3.1983
H12	2.6519	2.1659	4.0493	1.1051	4.9296	2.2032	6.3875	2.5265	3.0992	4.6307	4.2687		1.7852	5.0586	4.7332	2.5491	3.1236	2.5611	7.1048	6.5848	6.8233
H13	2.6519	2.1659	4.0493	1.1051	4.9296	2.2032	6.3875	3.0992	2.5265	4.2687	4.6307	1.7852		4.7332	5.0586	2.5491	2.5611	3.1236	7.1048	6.8233	6.5848
H14	2.6519	4.0493	2.1659	4.9296	1.1051	6.3875	2.2032	4.6307	4.2687	2.5265	3.0992	5.0586	4.7332		1.7852	7.1048	6.5848	6.8233	2.5491	3.1236	2.5611
H15	2.6519	4.0493	2.1659	4.9296	1.1051	6.3875	2.2032	4.2687	4.6307	3.0992	2.5265	4.7332	5.0586	1.7852		7.1048	6.8233	6.5848	2.5491	2.5611	3.1236
H16	4.6467	3.5278	5.9520	2.2088	7.0843	1.1045	8.4727	3.8422	3.8422	6.1646	6.1646	2.5491	2.5491	7.1048	7.1048		1.7884	1.7884	9.2918	8.6858	8.6858
H17	4.1847	2.8329	5.2206	2.2135	6.5430	1.1060	7.7634	3.1983	2.6450	5.1422	5.4475	3.1236	2.5611	6.5848	6.8233	1.7884		1.7913	8.6858	7.9787	7.7750
H18	4.1847	2.8329	5.2206	2.2135	6.5430	1.1060	7.7634	2.6450	3.1983	5.4475	5.1422	2.5611	3.1236	6.8233	6.5848	1.7884	1.7913		8.6858	7.7750	7.9787
H19	4.6467	5.9520	3.5278	7.0843	2.2088	8.4727	1.1045	6.1646	6.1646	3.8422	3.8422	7.1048	7.1048	2.5491	2.5491	9.2918	8.6858	8.6858		1.7884	1.7884
H20	4.1847	5.2206	2.8329	6.5430	2.2135	7.7634	1.1060	5.1422	5.4475	3.1983	2.6450	6.5848	6.8233	3.1236	2.5611	8.6858	7.9787	7.7750	1.7884		1.7913
H21	4.1847	5.2206	2.8329	6.5430	2.2135	7.7634	1.1060	5.4475	5.1422	2.6450	3.1983	6.8233	6.5848	2.5611	3.1236	8.6858	7.7750	7.9787	1.7884	1.7913

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	107.503	O1	C2	H8	109.469
O1	C2	H9	109.469	O1	C3	C5	107.503
O1	C3	H10	109.469	O1	C3	H11	109.469
C2	O1	C3	112.847	C2	C4	C6	111.536
C2	C4	H12	108.534	C2	C4	H13	108.534
C3	C5	C7	111.536	C3	C5	H14	108.534
C3	C5	H15	108.534	C4	C2	H8	110.914
C4	C2	H9	110.914	C4	C6	H16	110.666
C4	C6	H17	110.948	C4	C6	H18	110.948
C5	C3	H10	110.914	C5	C3	H11	110.914
C5	C7	H19	110.666	C5	C7	H20	110.948
C5	C7	H21	110.948	C6	C4	H12	110.196
C6	C4	H13	110.196	C7	C5	H14	110.196
C7	C5	H15	110.196	H8	C2	H9	108.552
H10	C3	H11	108.552	H12	C4	H13	107.741
H14	C5	H15	107.741	H16	C6	H17	108.005
H16	C6	H18	108.005	H17	C6	H18	108.151
H19	C7	H20	108.005	H19	C7	H21	108.005
H20	C7	H21	108.151

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-310.767492
Energy at 298.15K	-310.782987
HF Energy	-310.117930
Nuclear repulsion energy	317.982083

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 MP2/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3035	12.52
2	A	3116	3007	85.17
3	A	3093	2986	5.90
4	A	3044	2938	8.67
5	A	3030	2925	2.06
6	A	3019	2914	12.21
7	A	2984	2880	116.78
8	A	1551	1497	4.68
9	A	1549	1495	7.03
10	A	1533	1479	4.17
11	A	1512	1459	0.41
12	A	1463	1413	3.82
13	A	1440	1390	1.20
14	A	1417	1368	0.02
15	A	1322	1277	0.27
16	A	1265	1221	0.07
17	A	1186	1145	0.61
18	A	1145	1105	3.83
19	A	1091	1053	5.12
20	A	951	918	1.33
21	A	904	873	3.39
22	A	887	856	10.62
23	A	752	726	1.31
24	A	465	448	0.02
25	A	324	312	0.46
26	A	256	247	0.67
27	A	147	142	0.21
28	A	105	101	0.06
29	A	37	36	0.00
30	B	3144	3035	62.24
31	B	3116	3007	52.17
32	B	3093	2986	35.55
33	B	3043	2937	154.38
34	B	3029	2924	55.70
35	B	3019	2914	58.78
36	B	2980	2876	8.10
37	B	1551	1497	8.25
38	B	1540	1486	1.14
39	B	1530	1477	10.50
40	B	1512	1459	8.70
41	B	1452	1402	17.20
42	B	1416	1367	0.59
43	B	1403	1355	43.01
44	B	1317	1271	0.38
45	B	1268	1224	5.10
46	B	1191	1150	4.80
47	B	1132	1092	0.42
48	B	1103	1065	56.61
49	B	1011	975	112.15
50	B	955	922	0.57
51	B	877	847	0.67
52	B	805	777	2.88
53	B	485	468	2.28
54	B	318	307	1.42
55	B	215	208	3.35
56	B	145	139	8.23
57	B	65	63	2.95

Unscaled Zero Point Vibrational Energy (zpe) 42721.2 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 41238.8 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 MP2/SDD

A	B	C
0.17087	0.03552	0.03386

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

Geometric Data calculated at MP2/SDD

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.103
C2	0.020	1.237	0.925
C3	-0.020	-1.237	0.925
C4	0.000	2.438	-0.048
C5	0.000	-2.438	-0.048
C6	-1.311	2.500	-0.891
C7	1.311	-2.500	-0.891
H8	-0.869	1.252	1.591
H9	0.938	1.244	1.550
H10	0.869	-1.252	1.591
H11	-0.938	-1.244	1.550
H12	0.878	2.358	-0.717
H13	0.112	3.367	0.547
H14	-0.878	-2.358	-0.717
H15	-0.112	-3.367	0.547
H16	-1.294	3.365	-1.579
H17	-1.423	1.577	-1.483
H18	-2.193	2.602	-0.231
H19	1.294	-3.365	-1.579
H20	1.423	-1.577	-1.483
H21	2.193	-2.602	-0.231

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		1.4859	1.4859	2.4429	2.4429	2.9928	2.9928	2.1306	2.1268	2.1306	2.1268	2.6457	3.3977	2.6457	3.3977	3.9783	2.6508	3.4196	3.9783	2.6508	3.4196
C2	1.4859		2.4753	1.5457	3.8024	2.5815	4.3513	1.1117	1.1105	2.7132	2.7326	2.1643	2.1643	4.0528	4.6214	3.5388	2.8278	2.8457	5.3922	3.9608	4.5610
C3	1.4859	2.4753		3.8024	1.5457	4.3513	2.5815	2.7132	2.7326	1.1117	1.1105	4.0528	4.6214	2.1643	2.1643	5.3922	3.9608	4.5610	3.5388	2.8278	2.8457
C4	2.4429	1.5457	3.8024		4.8764	1.5598	5.1784	2.2029	2.2046	4.1303	4.1225	1.1060	1.1087	4.9211	5.8363	2.2084	2.1968	2.2070	6.1397	4.4951	5.5000
C5	2.4429	3.8024	1.5457	4.8764		5.1784	1.5598	4.1303	4.1225	2.2029	2.2046	4.9211	5.8363	1.1060	1.1087	6.1397	4.4951	5.5000	2.2084	2.1968	2.2070
C6	2.9928	2.5815	4.3513	1.5598	5.1784		5.6459	2.8138	3.5489	4.9993	4.4856	2.2000	2.2011	4.8803	6.1584	1.1051	1.1023	1.1065	6.4546	4.9445	6.2248
C7	2.9928	4.3513	2.5815	5.1784	1.5598	5.6459		4.9993	4.4856	2.8138	3.5489	4.8803	6.1584	2.2000	2.2011	6.4546	4.9445	6.2248	1.1051	1.1023	1.1065
H8	2.1306	1.1117	2.7132	2.2029	4.1303	2.8138	4.9993		1.8076	3.0479	2.4971	3.0988	2.5547	4.2842	4.7950	3.8338	3.1410	2.6267	6.0039	4.7655	5.2493
H9	2.1268	1.1105	2.7326	2.2046	4.1225	3.5489	4.4856	1.8076		2.4971	3.1159	2.5263	2.4884	4.6268	4.8340	4.3900	3.8582	3.8498	5.5825	4.1709	4.4211
H10	2.1306	2.7132	1.1117	4.1303	2.2029	4.9993	2.8138	3.0479	2.4971		1.8076	4.2842	4.7950	3.0988	2.5547	6.0039	4.7655	5.2493	3.8338	3.1410	2.6267
H11	2.1268	2.7326	1.1105	4.1225	2.2046	4.4856	3.5489	2.4971	3.1159	1.8076		4.6268	4.8340	2.5263	2.4884	5.5825	4.1709	4.4211	4.3900	3.8582	3.8498
H12	2.6457	2.1643	4.0528	1.1060	4.9211	2.2000	4.8803	3.0988	2.5263	4.2842	4.6268		1.7892	5.0315	5.9451	2.5447	2.5476	3.1185	5.8024	4.0457	5.1544
H13	3.3977	2.1643	4.6214	1.1087	5.8363	2.2011	6.1584	2.5547	2.4884	4.7950	4.8340	1.7892		5.9451	6.7369	2.5492	3.1116	2.5504	7.1578	5.5028	6.3691
H14	2.6457	4.0528	2.1643	4.9211	1.1060	4.8803	2.2000	4.2842	4.6268	3.0988	2.5263	5.0315	5.9451		1.7892	5.8024	4.0457	5.1544	2.5447	2.5476	3.1185
H15	3.3977	4.6214	2.1643	5.8363	1.1087	6.1584	2.2011	4.7950	4.8340	2.5547	2.4884	5.9451	6.7369	1.7892		7.1578	5.5028	6.3691	2.5492	3.1116	2.5504
H16	3.9783	3.5388	5.3922	2.2084	6.1397	1.1051	6.4546	3.8338	4.3900	6.0039	5.5825	2.5447	2.5492	5.8024	7.1578		1.7953	1.7904	7.2109	5.6408	7.0419
H17	2.6508	2.8278	3.9608	2.1968	4.4951	1.1023	4.9445	3.1410	3.8582	4.7655	4.1709	2.5476	3.1116	4.0457	5.5028	1.7953		1.7919	5.6408	4.2485	5.6667
H18	3.4196	2.8457	4.5610	2.2070	5.5000	1.1065	6.2248	2.6267	3.8498	5.2493	4.4211	3.1185	2.5504	5.1544	6.3691	1.7904	1.7919		7.0419	5.6667	6.8064
H19	3.9783	5.3922	3.5388	6.1397	2.2084	6.4546	1.1051	6.0039	5.5825	3.8338	4.3900	5.8024	7.1578	2.5447	2.5492	7.2109	5.6408	7.0419		1.7953	1.7904
H20	2.6508	3.9608	2.8278	4.4951	2.1968	4.9445	1.1023	4.7655	4.1709	3.1410	3.8582	4.0457	5.5028	2.5476	3.1116	5.6408	4.2485	5.6667	1.7953		1.7919
H21	3.4196	4.5610	2.8457	5.5000	2.2070	6.2248	1.1065	5.2493	4.4211	2.6267	3.8498	5.1544	6.3691	3.1185	2.5504	7.0419	5.6667	6.8064	1.7904	1.7919

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	107.360	O1	C2	H8	109.368
O1	C2	H9	109.141	O1	C3	C5	107.360
O1	C3	H10	109.368	O1	C3	H11	109.141
C2	O1	C3	112.801	C2	C4	C6	112.459
C2	C4	H12	108.274	C2	C4	H13	108.117
C3	C5	C7	112.459	C3	C5	H14	108.274
C3	C5	H15	108.117	C4	C2	H8	110.932
C4	C2	H9	111.139	C4	C6	H16	110.779
C4	C6	H17	110.031	C4	C6	H18	110.582
C5	C3	H10	110.932	C5	C3	H11	111.139
C5	C7	H19	110.779	C5	C7	H20	110.031
C5	C7	H21	110.582	C6	C4	H12	110.073
C6	C4	H13	109.998	C7	C5	H14	110.073
C7	C5	H15	109.998	H8	C2	H9	108.864
H10	C3	H11	108.864	H12	C4	H13	107.781
H14	C5	H15	107.781	H16	C6	H17	108.839
H16	C6	H18	108.104	H17	C6	H18	108.439
H19	C7	H20	108.839	H19	C7	H21	108.104
H20	C7	H21	108.439

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/SDD

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: MP2/SDD

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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