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=FULL/3-21G

	hartrees
Energy at 0K	-309.180070
Energy at 298.15K	-309.195690
HF Energy	-308.498151
Nuclear repulsion energy	310.440768

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=FULL/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3017	38.78
2	A₁	3112	2971	25.55
3	A₁	3082	2943	10.56
4	A₁	3022	2885	61.79
5	A₁	1634	1560	0.00
6	A₁	1607	1534	6.92
7	A₁	1595	1523	2.37
8	A₁	1502	1434	1.34
9	A₁	1482	1415	3.11
10	A₁	1394	1331	0.01
11	A₁	1193	1139	0.04
12	A₁	1045	998	0.35
13	A₁	943	901	3.34
14	A₁	937	895	16.57
15	A₁	429	410	0.89
16	A₁	317	303	0.09
17	A₁	100	96	0.22
18	A₂	3167	3024	0.00
19	A₂	3142	3000	0.00
20	A₂	3053	2915	0.00
21	A₂	1605	1533	0.00
22	A₂	1381	1319	0.00
23	A₂	1321	1261	0.00
24	A₂	1213	1159	0.00
25	A₂	955	912	0.00
26	A₂	807	770	0.00
27	A₂	251	240	0.00
28	A₂	138	132	0.00
29	A₂	80	76	0.00
30	B₁	3168	3025	93.16
31	B₁	3142	3000	4.42
32	B₁	3054	2916	95.42
33	B₁	1605	1533	15.05
34	B₁	1381	1318	0.08
35	B₁	1321	1261	0.49
36	B₁	1238	1182	3.78
37	B₁	968	924	3.50
38	B₁	808	771	5.13
39	B₁	250	239	0.09
40	B₁	162	154	7.08
41	B₁	49	47	0.51
42	B₂	3160	3017	15.12
43	B₂	3111	2971	2.92
44	B₂	3082	2943	28.52
45	B₂	3017	2881	7.14
46	B₂	1620	1546	9.53
47	B₂	1606	1533	0.58
48	B₂	1594	1522	2.70
49	B₂	1496	1429	9.79
50	B₂	1436	1371	37.87
51	B₂	1377	1315	21.34
52	B₂	1160	1108	6.07
53	B₂	1110	1060	145.50
54	B₂	1035	989	0.01
55	B₂	906	866	3.94
56	B₂	505	482	7.71
57	B₂	249	238	2.09

Unscaled Zero Point Vibrational Energy (zpe) 43639.9 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 41667.4 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=FULL/3-21G

A	B	C
0.44167	0.02584	0.02510

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

Geometric Data calculated at MP2=FULL/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.386
C2	0.000	1.218	-0.436
C3	0.000	-1.218	-0.436
C4	0.000	2.400	0.542
C5	0.000	-2.400	0.542
C6	0.000	3.758	-0.202
C7	0.000	-3.758	-0.202
H8	0.891	1.254	-1.083
H9	-0.891	1.254	-1.083
H10	-0.891	-1.254	-1.083
H11	0.891	-1.254	-1.083
H12	0.884	2.312	1.181
H13	-0.884	2.312	1.181
H14	-0.884	-2.312	1.181
H15	0.884	-2.312	1.181
H16	0.000	4.590	0.509
H17	-0.888	3.849	-0.837
H18	0.888	3.849	-0.837
H19	0.000	-4.590	0.509
H20	0.888	-3.849	-0.837
H21	-0.888	-3.849	-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		1.4692	1.4692	2.4055	2.4055	3.8039	3.8039	2.1270	2.1270	2.1270	2.1270	2.6001	2.6001	2.6001	2.6001	4.5920	4.1349	4.1349	4.5920	4.1349	4.1349
C2	1.4692		2.4352	1.5349	3.7479	2.5514	4.9814	1.1015	1.1015	2.7057	2.7057	2.1438	2.1438	3.9822	3.9822	3.5028	2.8059	2.8059	5.8844	5.1593	5.1593
C3	1.4692	2.4352		3.7479	1.5349	4.9814	2.5514	2.7057	2.7057	1.1015	1.1015	3.9822	3.9822	2.1438	2.1438	5.8844	5.1593	5.1593	3.5028	2.8059	2.8059
C4	2.4055	1.5349	3.7479		4.8009	1.5481	6.2034	2.1791	2.1791	4.0975	4.0975	1.0946	1.0946	4.8374	4.8374	2.1901	2.1880	2.1880	6.9908	6.4609	6.4609
C5	2.4055	3.7479	1.5349	4.8009		6.2034	1.5481	4.0975	4.0975	2.1791	2.1791	4.8374	4.8374	1.0946	1.0946	6.9908	6.4609	6.4609	2.1901	2.1880	2.1880
C6	3.8039	2.5514	4.9814	1.5481	6.2034		7.5165	2.8003	2.8003	5.1665	5.1665	2.1875	2.1875	6.2885	6.2885	1.0946	1.0957	1.0957	8.3788	7.6850	7.6850
C7	3.8039	4.9814	2.5514	6.2034	1.5481	7.5165		5.1665	5.1665	2.8003	2.8003	6.2885	6.2885	2.1875	2.1875	8.3788	7.6850	7.6850	1.0946	1.0957	1.0957
H8	2.1270	1.1015	2.7057	2.1791	4.0975	2.8003	5.1665		1.7815	3.0764	2.5080	2.4994	3.0655	4.5821	4.2244	3.8027	3.1559	2.6065	6.1226	5.1088	5.4097
H9	2.1270	1.1015	2.7057	2.1791	4.0975	2.8003	5.1665	1.7815		2.5080	3.0764	3.0655	2.4994	4.2244	4.5821	3.8027	2.6065	3.1559	6.1226	5.4097	5.1088
H10	2.1270	2.7057	1.1015	4.0975	2.1791	5.1665	2.8003	3.0764	2.5080		1.7815	4.5821	4.2244	2.4994	3.0655	6.1226	5.1088	5.4097	3.8027	3.1559	2.6065
H11	2.1270	2.7057	1.1015	4.0975	2.1791	5.1665	2.8003	2.5080	3.0764	1.7815		4.2244	4.5821	3.0655	2.4994	6.1226	5.4097	5.1088	3.8027	2.6065	3.1559
H12	2.6001	2.1438	3.9822	1.0946	4.8374	2.1875	6.2885	2.4994	3.0655	4.5821	4.2244		1.7684	4.9511	4.6245	2.5343	3.0943	2.5362	6.9913	6.4831	6.7210
H13	2.6001	2.1438	3.9822	1.0946	4.8374	2.1875	6.2885	3.0655	2.4994	4.2244	4.5821	1.7684		4.6245	4.9511	2.5343	2.5362	3.0943	6.9913	6.7210	6.4831
H14	2.6001	3.9822	2.1438	4.8374	1.0946	6.2885	2.1875	4.5821	4.2244	2.4994	3.0655	4.9511	4.6245		1.7684	6.9913	6.4831	6.7210	2.5343	3.0943	2.5362
H15	2.6001	3.9822	2.1438	4.8374	1.0946	6.2885	2.1875	4.2244	4.5821	3.0655	2.4994	4.6245	4.9511	1.7684		6.9913	6.7210	6.4831	2.5343	2.5362	3.0943
H16	4.5920	3.5028	5.8844	2.1901	6.9908	1.0946	8.3788	3.8027	3.8027	6.1226	6.1226	2.5343	2.5343	6.9913	6.9913		1.7751	1.7751	9.1806	8.5919	8.5919
H17	4.1349	2.8059	5.1593	2.1880	6.4609	1.0957	7.6850	3.1559	2.6065	5.1088	5.4097	3.0943	2.5362	6.4831	6.7210	1.7751		1.7770	8.5919	7.9001	7.6976
H18	4.1349	2.8059	5.1593	2.1880	6.4609	1.0957	7.6850	2.6065	3.1559	5.4097	5.1088	2.5362	3.0943	6.7210	6.4831	1.7751	1.7770		8.5919	7.6976	7.9001
H19	4.5920	5.8844	3.5028	6.9908	2.1901	8.3788	1.0946	6.1226	6.1226	3.8027	3.8027	6.9913	6.9913	2.5343	2.5343	9.1806	8.5919	8.5919		1.7751	1.7751
H20	4.1349	5.1593	2.8059	6.4609	2.1880	7.6850	1.0957	5.1088	5.4097	3.1559	2.6065	6.4831	6.7210	3.0943	2.5362	8.5919	7.9001	7.6976	1.7751		1.7770
H21	4.1349	5.1593	2.8059	6.4609	2.1880	7.6850	1.0957	5.4097	5.1088	2.6065	3.1559	6.7210	6.4831	2.5362	3.0943	8.5919	7.6976	7.9001	1.7751	1.7770

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	106.384	O1	C2	H8	110.858
O1	C2	H9	110.858	O1	C3	C5	106.384
O1	C3	H10	110.858	O1	C3	H11	110.858
C2	O1	C3	111.945	C2	C4	C6	111.704
C2	C4	H12	108.065	C2	C4	H13	108.065
C3	C5	C7	111.704	C3	C5	H14	108.065
C3	C5	H15	108.065	C4	C2	H8	110.413
C4	C2	H9	110.413	C4	C6	H16	110.770
C4	C6	H17	110.536	C4	C6	H18	110.536
C5	C3	H10	110.413	C5	C3	H11	110.413
C5	C7	H19	110.770	C5	C7	H20	110.536
C5	C7	H21	110.536	C6	C4	H12	110.560
C6	C4	H13	110.560	C7	C5	H14	110.560
C7	C5	H15	110.560	H8	C2	H9	107.936
H10	C3	H11	107.936	H12	C4	H13	107.749
H14	C5	H15	107.749	H16	C6	H17	108.277
H16	C6	H18	108.277	H17	C6	H18	108.360
H19	C7	H20	108.277	H19	C7	H21	108.277
H20	C7	H21	108.360

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at MP2=FULL/3-21G

	hartrees
Energy at 0K	-309.183510
Energy at 298.15K	-309.199445
HF Energy	-308.500151
Nuclear repulsion energy	323.649775

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=FULL/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3052	2.81
2	A	3158	3016	53.48
3	A	3141	2999	0.05
4	A	3097	2957	3.12
5	A	3088	2949	4.43
6	A	3062	2924	0.76
7	A	3027	2890	70.48
8	A	1629	1555	0.72
9	A	1618	1545	5.04
10	A	1597	1525	9.40
11	A	1578	1507	0.77
12	A	1497	1429	6.37
13	A	1470	1404	1.42
14	A	1439	1374	0.05
15	A	1371	1309	0.25
16	A	1304	1245	0.12
17	A	1215	1160	1.14
18	A	1169	1116	6.70
19	A	1068	1020	1.75
20	A	983	938	2.23
21	A	928	886	8.83
22	A	896	856	0.64
23	A	772	737	2.13
24	A	484	462	0.30
25	A	352	336	0.93
26	A	281	268	1.12
27	A	171	163	0.06
28	A	125	120	0.00
29	A	51	49	0.00
30	B	3197	3052	28.42
31	B	3159	3016	27.19
32	B	3141	2999	21.88
33	B	3097	2957	51.37
34	B	3088	2949	41.53
35	B	3063	2924	85.08
36	B	3023	2886	4.74
37	B	1617	1544	5.55
38	B	1612	1540	8.37
39	B	1597	1525	4.14
40	B	1578	1507	5.74
41	B	1483	1416	16.62
42	B	1438	1373	2.86
43	B	1425	1360	53.03
44	B	1361	1300	0.52
45	B	1302	1243	2.91
46	B	1222	1167	3.85
47	B	1162	1109	2.96
48	B	1103	1053	119.49
49	B	1036	989	42.67
50	B	983	938	0.28
51	B	877	837	0.58
52	B	821	784	6.29
53	B	504	481	1.30
54	B	330	315	1.83
55	B	252	241	6.49
56	B	184	175	4.97
57	B	67	64	1.95

Unscaled Zero Point Vibrational Energy (zpe) 43744.2 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 41767.0 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=FULL/3-21G

A	B	C
0.16735	0.03826	0.03622

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

Geometric Data calculated at MP2=FULL/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.123
C2	0.040	1.222	0.942
C3	-0.040	-1.222	0.942
C4	0.000	2.393	-0.052
C5	0.000	-2.393	-0.052
C6	-1.287	2.337	-0.910
C7	1.287	-2.337	-0.910
H8	-0.829	1.263	1.616
H9	0.954	1.247	1.554
H10	0.829	-1.263	1.616
H11	-0.954	-1.247	1.554
H12	0.880	2.316	-0.699
H13	0.060	3.338	0.500
H14	-0.880	-2.316	-0.699
H15	-0.060	-3.338	0.500
H16	-1.285	3.116	-1.679
H17	-1.344	1.354	-1.382
H18	-2.171	2.475	-0.277
H19	1.285	-3.116	-1.679
H20	1.344	-1.354	-1.382
H21	2.171	-2.475	-0.277

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		1.4716	1.4716	2.3992	2.3992	2.8606	2.8606	2.1248	2.1246	2.1248	2.1246	2.6103	3.3600	2.6103	3.3600	3.8216	2.4298	3.3165	3.8216	2.4298	3.3165
C2	1.4716		2.4452	1.5364	3.7491	2.5361	4.2011	1.1012	1.1005	2.6934	2.7311	2.1437	2.1619	4.0069	4.5825	3.4943	2.7077	2.8185	5.2187	3.7064	4.4378
C3	1.4716	2.4452		3.7491	1.5364	4.2011	2.5361	2.6934	2.7311	1.1012	1.1005	4.0069	4.5825	2.1437	2.1619	5.2187	3.7064	4.4378	3.4943	2.7077	2.8185
C4	2.3992	1.5364	3.7491		4.7856	1.5474	4.9761	2.1790	2.1914	4.1035	4.0912	1.0951	1.0967	4.8338	5.7579	2.1953	2.1569	2.1842	5.8857	4.1971	5.3347
C5	2.3992	3.7491	1.5364	4.7856		4.9761	1.5474	4.1035	4.0912	2.1790	2.1914	4.8338	5.7579	1.0951	1.0967	5.8857	4.1971	5.3347	2.1953	2.1569	2.1842
C6	2.8606	2.5361	4.2011	1.5474	4.9761		5.3356	2.7827	3.5041	4.8807	4.3617	2.1775	2.1922	4.6754	5.9750	1.0947	1.0916	1.0962	6.0776	4.5573	5.9592
C7	2.8606	4.2011	2.5361	4.9761	1.5474	5.3356		4.8807	4.3617	2.7827	3.5041	4.6754	5.9750	2.1775	2.1922	6.0776	4.5573	5.9592	1.0947	1.0916	1.0962
H8	2.1248	1.1012	2.6934	2.1790	4.1035	2.7827	4.8807		1.7850	3.0225	2.5142	3.0647	2.5184	4.2631	4.7969	3.8077	3.0433	2.6177	5.8741	4.5348	5.1539
H9	2.1246	1.1005	2.7311	2.1914	4.0912	3.5041	4.3617	1.7850		2.5142	3.1406	2.4944	2.5063	4.5973	4.8128	4.3538	3.7296	3.8245	5.4401	3.9416	4.3227
H10	2.1248	2.6934	1.1012	4.1035	2.1790	4.8807	2.7827	3.0225	2.5142		1.7850	4.2631	4.7969	3.0647	2.5184	5.8741	4.5348	5.1539	3.8077	3.0433	2.6177
H11	2.1246	2.7311	1.1005	4.0912	2.1914	4.3617	3.5041	2.5142	3.1406	1.7850		4.5973	4.8128	2.4944	2.5063	5.4401	3.9416	4.3227	4.3538	3.7296	3.8245
H12	2.6103	2.1437	4.0069	1.0951	4.8338	2.1775	4.6754	3.0647	2.4944	4.2631	4.5973		1.7765	4.9553	5.8560	2.5076	2.5176	3.0846	5.5343	3.7620	4.9797
H13	3.3600	2.1619	4.5825	1.0967	5.7579	2.1922	5.9750	2.5184	2.5063	4.7969	4.8128	1.7765		5.8560	6.6774	2.5706	3.0741	2.5156	6.9213	5.2164	6.2332
H14	2.6103	4.0069	2.1437	4.8338	1.0951	4.6754	2.1775	4.2631	4.5973	3.0647	2.4944	4.9553	5.8560		1.7765	5.5343	3.7620	4.9797	2.5076	2.5176	3.0846
H15	3.3600	4.5825	2.1619	5.7579	1.0967	5.9750	2.1922	4.7969	4.8128	2.5184	2.5063	5.8560	6.6774	1.7765		6.9213	5.2164	6.2332	2.5706	3.0741	2.5156
H16	3.8216	3.4943	5.2187	2.1953	5.8857	1.0947	6.0776	3.8077	4.3538	5.8741	5.4401	2.5076	2.5706	5.5343	6.9213		1.7873	1.7783	6.7406	5.1943	6.7206
H17	2.4298	2.7077	3.7064	2.1569	4.1971	1.0916	4.5573	3.0433	3.7296	4.5348	3.9416	2.5176	3.0741	3.7620	5.2164	1.7873		1.7779	5.1943	3.8160	5.3141
H18	3.3165	2.8185	4.4378	2.1842	5.3347	1.0962	5.9592	2.6177	3.8245	5.1539	4.3227	3.0846	2.5156	4.9797	6.2332	1.7783	1.7779		6.7206	5.3141	6.5846
H19	3.8216	5.2187	3.4943	5.8857	2.1953	6.0776	1.0947	5.8741	5.4401	3.8077	4.3538	5.5343	6.9213	2.5076	2.5706	6.7406	5.1943	6.7206		1.7873	1.7783
H20	2.4298	3.7064	2.7077	4.1971	2.1569	4.5573	1.0916	4.5348	3.9416	3.0433	3.7296	3.7620	5.2164	2.5176	3.0741	5.1943	3.8160	5.3141	1.7873		1.7779
H21	3.3165	4.4378	2.8185	5.3347	2.1842	5.9592	1.0962	5.1539	4.3227	2.6177	3.8245	4.9797	6.2332	3.0846	2.5156	6.7206	5.3141	6.5846	1.7783	1.7779

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	105.779	O1	C2	H8	110.532
O1	C2	H9	110.547	O1	C3	C5	105.779
O1	C3	H10	110.532	O1	C3	H11	110.547
C2	O1	C3	112.353	C2	C4	C6	110.652
C2	C4	H12	107.921	C2	C4	H13	109.237
C3	C5	C7	110.652	C3	C5	H14	107.921
C3	C5	H15	109.237	C4	C2	H8	110.317
C4	C2	H9	111.338	C4	C6	H16	111.234
C4	C6	H17	108.399	C4	C6	H18	110.261
C5	C3	H10	110.317	C5	C3	H11	111.338
C5	C7	H19	111.234	C5	C7	H20	108.399
C5	C7	H21	110.261	C6	C4	H12	109.799
C6	C4	H13	110.859	C7	C5	H14	109.799
C7	C5	H15	110.859	H8	C2	H9	108.336
H10	C3	H11	108.336	H12	C4	H13	108.293
H14	C5	H15	108.293	H16	C6	H17	109.680
H16	C6	H18	108.520	H17	C6	H18	108.713
H19	C7	H20	109.680	H19	C7	H21	108.520
H20	C7	H21	108.713

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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
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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: MP2=FULL/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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