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/6-31G**

	hartrees
Energy at 0K	-311.366958
Energy at 298.15K	-311.382623
HF Energy	-310.234976
Nuclear repulsion energy	315.026251

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3204	3004	45.66
2	A₁	3131	2935	42.84
3	A₁	3114	2920	16.75
4	A₁	3049	2859	78.08
5	A₁	1602	1502	0.00
6	A₁	1572	1473	4.74
7	A₁	1556	1459	0.04
8	A₁	1516	1421	0.78
9	A₁	1477	1385	0.99
10	A₁	1387	1300	1.87
11	A₁	1215	1140	3.34
12	A₁	1109	1040	6.73
13	A₁	1047	981	15.97
14	A₁	954	894	5.63
15	A₁	449	421	0.94
16	A₁	326	306	0.26
17	A₁	107	100	0.15
18	A₂	3197	2998	0.00
19	A₂	3175	2976	0.00
20	A₂	3082	2889	0.00
21	A₂	1563	1466	0.00
22	A₂	1357	1272	0.00
23	A₂	1309	1227	0.00
24	A₂	1221	1144	0.00
25	A₂	924	867	0.00
26	A₂	783	734	0.00
27	A₂	243	228	0.00
28	A₂	136	127	0.00
29	A₂	69	65	0.00
30	B₁	3198	2998	123.05
31	B₁	3175	2977	6.33
32	B₁	3082	2889	102.23
33	B₁	1563	1466	10.20
34	B₁	1359	1275	0.29
35	B₁	1317	1234	2.39
36	B₁	1247	1169	6.50
37	B₁	938	879	2.99
38	B₁	786	737	1.24
39	B₁	247	231	0.42
40	B₁	164	154	5.92
41	B₁	56	52	0.25
42	B₂	3204	3004	20.89
43	B₂	3130	2935	1.68
44	B₂	3114	2919	36.88
45	B₂	3039	2849	9.63
46	B₂	1585	1486	9.26
47	B₂	1570	1472	0.85
48	B₂	1556	1459	1.14
49	B₂	1478	1386	3.21
50	B₂	1469	1377	47.78
51	B₂	1369	1284	29.61
52	B₂	1217	1141	197.39
53	B₂	1164	1092	1.09
54	B₂	1092	1024	0.48
55	B₂	929	871	0.77
56	B₂	525	493	5.04
57	B₂	259	243	0.84

Unscaled Zero Point Vibrational Energy (zpe) 43849.3 cm^-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 41113.1 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/6-31G**

A	B	C
0.45400	0.02661	0.02586

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

Geometric Data calculated at CCD/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.390
C2	0.000	1.177	-0.397
C3	0.000	-1.177	-0.397
C4	0.000	2.376	0.533
C5	0.000	-2.376	0.533
C6	0.000	3.701	-0.228
C7	0.000	-3.701	-0.228
H8	0.884	1.200	-1.050
H9	-0.884	1.200	-1.050
H10	-0.884	-1.200	-1.050
H11	0.884	-1.200	-1.050
H12	0.877	2.309	1.180
H13	-0.877	2.309	1.180
H14	-0.877	-2.309	1.180
H15	0.877	-2.309	1.180
H16	0.000	4.546	0.459
H17	-0.882	3.788	-0.864
H18	0.882	3.788	-0.864
H19	0.000	-4.546	0.459
H20	0.882	-3.788	-0.864
H21	-0.882	-3.788	-0.864

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		1.4159	1.4159	2.3807	2.3807	3.7516	3.7516	2.0723	2.0723	2.0723	2.0723	2.5934	2.5934	2.5934	2.5934	4.5468	4.0864	4.0864	4.5468	4.0864	4.0864
C2	1.4159		2.3538	1.5183	3.6731	2.5293	4.8803	1.0990	1.0990	2.6187	2.6187	2.1306	2.1306	3.9256	3.9256	3.4765	2.7952	2.7952	5.7869	5.0641	5.0641
C3	1.4159	2.3538		3.6731	1.5183	4.8803	2.5293	2.6187	2.6187	1.0990	1.0990	3.9256	3.9256	2.1306	2.1306	5.7869	5.0641	5.0641	3.4765	2.7952	2.7952
C4	2.3807	1.5183	3.6731		4.7527	1.5272	6.1243	2.1614	2.1614	4.0099	4.0099	1.0915	1.0915	4.8105	4.8105	2.1712	2.1734	2.1734	6.9230	6.3820	6.3820
C5	2.3807	3.6731	1.5183	4.7527		6.1243	1.5272	4.0099	4.0099	2.1614	2.1614	4.8105	4.8105	1.0915	1.0915	6.9230	6.3820	6.3820	2.1712	2.1734	2.1734
C6	3.7516	2.5293	4.8803	1.5272	6.1243		7.4010	2.7766	2.7766	5.0472	5.0472	2.1648	2.1648	6.2343	6.2343	1.0895	1.0912	1.0912	8.2753	7.5670	7.5670
C7	3.7516	4.8803	2.5293	6.1243	1.5272	7.4010		5.0472	5.0472	2.7766	2.7766	6.2343	6.2343	2.1648	2.1648	8.2753	7.5670	7.5670	1.0895	1.0912	1.0912
H8	2.0723	1.0990	2.6187	2.1614	4.0099	2.7766	5.0472		1.7684	2.9814	2.4003	2.4905	3.0501	4.5154	4.1579	3.7756	3.1383	2.5944	6.0066	4.9915	5.2947
H9	2.0723	1.0990	2.6187	2.1614	4.0099	2.7766	5.0472	1.7684		2.4003	2.9814	3.0501	2.4905	4.1579	4.5154	3.7756	2.5944	3.1383	6.0066	5.2947	4.9915
H10	2.0723	2.6187	1.0990	4.0099	2.1614	5.0472	2.7766	2.9814	2.4003		1.7684	4.5154	4.1579	2.4905	3.0501	6.0066	4.9915	5.2947	3.7756	3.1383	2.5944
H11	2.0723	2.6187	1.0990	4.0099	2.1614	5.0472	2.7766	2.4003	2.9814	1.7684		4.1579	4.5154	3.0501	2.4905	6.0066	5.2947	4.9915	3.7756	2.5944	3.1383
H12	2.5934	2.1306	3.9256	1.0915	4.8105	2.1648	6.2343	2.4905	3.0501	4.5154	4.1579		1.7533	4.9400	4.6184	2.5085	3.0755	2.5233	6.9488	6.4308	6.6669
H13	2.5934	2.1306	3.9256	1.0915	4.8105	2.1648	6.2343	3.0501	2.4905	4.1579	4.5154	1.7533		4.6184	4.9400	2.5085	2.5233	3.0755	6.9488	6.6669	6.4308
H14	2.5934	3.9256	2.1306	4.8105	1.0915	6.2343	2.1648	4.5154	4.1579	2.4905	3.0501	4.9400	4.6184		1.7533	6.9488	6.4308	6.6669	2.5085	3.0755	2.5233
H15	2.5934	3.9256	2.1306	4.8105	1.0915	6.2343	2.1648	4.1579	4.5154	3.0501	2.4905	4.6184	4.9400	1.7533		6.9488	6.6669	6.4308	2.5085	2.5233	3.0755
H16	4.5468	3.4765	5.7869	2.1712	6.9230	1.0895	8.2753	3.7756	3.7756	6.0066	6.0066	2.5085	2.5085	6.9488	6.9488		1.7619	1.7619	9.0925	8.4845	8.4845
H17	4.0864	2.7952	5.0641	2.1734	6.3820	1.0912	7.5670	3.1383	2.5944	4.9915	5.2947	3.0755	2.5233	6.4308	6.6669	1.7619		1.7634	8.4845	7.7783	7.5758
H18	4.0864	2.7952	5.0641	2.1734	6.3820	1.0912	7.5670	2.5944	3.1383	5.2947	4.9915	2.5233	3.0755	6.6669	6.4308	1.7619	1.7634		8.4845	7.5758	7.7783
H19	4.5468	5.7869	3.4765	6.9230	2.1712	8.2753	1.0895	6.0066	6.0066	3.7756	3.7756	6.9488	6.9488	2.5085	2.5085	9.0925	8.4845	8.4845		1.7619	1.7619
H20	4.0864	5.0641	2.7952	6.3820	2.1734	7.5670	1.0912	4.9915	5.2947	3.1383	2.5944	6.4308	6.6669	3.0755	2.5233	8.4845	7.7783	7.5758	1.7619		1.7634
H21	4.0864	5.0641	2.7952	6.3820	2.1734	7.5670	1.0912	5.2947	4.9915	2.5944	3.1383	6.6669	6.4308	2.5233	3.0755	8.4845	7.5758	7.7783	1.7619	1.7634

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	108.410	O1	C2	H8	110.340
O1	C2	H9	110.340	O1	C3	C5	108.410
O1	C3	H10	110.340	O1	C3	H11	110.340
C2	O1	C3	112.445	C2	C4	C6	112.302
C2	C4	H12	108.342	C2	C4	H13	108.342
C3	C5	C7	112.302	C3	C5	H14	108.342
C3	C5	H15	108.342	C4	C2	H8	110.313
C4	C2	H9	110.313	C4	C6	H16	111.037
C4	C6	H17	111.117	C4	C6	H18	111.117
C5	C3	H10	110.313	C5	C3	H11	110.313
C5	C7	H19	111.037	C5	C7	H20	111.117
C5	C7	H21	111.117	C6	C4	H12	110.404
C6	C4	H13	110.404	C7	C5	H14	110.404
C7	C5	H15	110.404	H8	C2	H9	107.130
H10	C3	H11	107.130	H12	C4	H13	106.863
H14	C5	H15	106.863	H16	C6	H17	107.802
H16	C6	H18	107.802	H17	C6	H18	107.810
H19	C7	H20	107.802	H19	C7	H21	107.802
H20	C7	H21	107.810

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at CCD/6-31G**

	hartrees
Energy at 0K	-311.368387
Energy at 298.15K	-311.384283
HF Energy	-310.235342
Nuclear repulsion energy	325.991309

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3023	7.06
2	A	3196	2997	55.88
3	A	3167	2969	12.39
4	A	3120	2925	0.82
5	A	3117	2923	11.00
6	A	3088	2896	2.43
7	A	3053	2862	86.36
8	A	1597	1498	0.25
9	A	1573	1475	3.58
10	A	1558	1461	5.21
11	A	1544	1448	0.55
12	A	1505	1411	2.47
13	A	1475	1383	0.91
14	A	1431	1342	0.81
15	A	1355	1271	1.99
16	A	1306	1224	0.00
17	A	1226	1150	7.69
18	A	1186	1112	9.01
19	A	1127	1056	5.40
20	A	989	927	7.91
21	A	950	891	5.36
22	A	934	876	0.61
23	A	777	728	0.60
24	A	494	463	0.01
25	A	344	322	0.41
26	A	280	263	0.49
27	A	166	156	0.05
28	A	117	109	0.01
29	A	45	42	0.00
30	B	3223	3022	48.57
31	B	3196	2997	32.87
32	B	3167	2969	31.06
33	B	3120	2925	47.30
34	B	3118	2923	75.28
35	B	3088	2895	89.86
36	B	3043	2853	8.02
37	B	1579	1481	4.75
38	B	1571	1473	8.08
39	B	1558	1461	4.65
40	B	1544	1448	2.10
41	B	1476	1384	9.02
42	B	1453	1363	44.58
43	B	1423	1334	34.96
44	B	1347	1263	0.97
45	B	1316	1234	5.83
46	B	1230	1153	33.31
47	B	1216	1141	119.17
48	B	1150	1079	15.66
49	B	1062	995	26.03
50	B	965	905	1.15
51	B	912	855	0.06
52	B	809	759	1.09
53	B	513	481	1.43
54	B	330	309	0.50
55	B	237	222	2.77
56	B	170	159	4.83
57	B	77	73	1.47

Unscaled Zero Point Vibrational Energy (zpe) 43917.1 cm^-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 41176.6 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/6-31G**

A	B	C
0.17745	0.03765	0.03574

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

Geometric Data calculated at CCD/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.115
C2	0.025	1.179	0.900
C3	-0.025	-1.179	0.900
C4	0.000	2.377	-0.034
C5	0.000	-2.377	-0.034
C6	-1.263	2.431	-0.890
C7	1.263	-2.431	-0.890
H8	-0.845	1.203	1.572
H9	0.925	1.197	1.527
H10	0.845	-1.203	1.572
H11	-0.925	-1.197	1.527
H12	0.884	2.332	-0.673
H13	0.087	3.284	0.570
H14	-0.884	-2.332	-0.673
H15	-0.087	-3.284	0.570
H16	-1.254	3.301	-1.547
H17	-1.346	1.535	-1.502
H18	-2.153	2.494	-0.261
H19	1.254	-3.301	-1.547
H20	1.346	-1.535	-1.502
H21	2.153	-2.494	-0.261

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		1.4169	1.4169	2.3816	2.3816	2.9180	2.9180	2.0700	2.0697	2.0700	2.0697	2.6158	3.3166	2.6158	3.3166	3.9024	2.6045	3.3165	3.9024	2.6045	3.3165
C2	1.4169		2.3588	1.5191	3.6768	2.5356	4.2156	1.0991	1.0979	2.6074	2.6344	2.1318	2.1316	3.9536	4.4768	3.4819	2.7885	2.7965	5.2506	3.8582	4.4016
C3	1.4169	2.3588		3.6768	1.5191	4.2156	2.5356	2.6074	2.6344	1.0991	1.0979	3.9536	4.4768	2.1318	2.1316	5.2506	3.8582	4.4016	3.4819	2.7885	2.7965
C4	2.3816	1.5191	3.6768		4.7538	1.5268	5.0443	2.1616	2.1650	4.0136	4.0081	1.0920	1.0932	4.8339	5.6937	2.1715	2.1622	2.1683	6.0080	4.3902	5.3307
C5	2.3816	3.6768	1.5191	4.7538		5.0443	1.5268	4.0136	4.0081	2.1616	2.1650	4.8339	5.6937	1.0920	1.0932	6.0080	4.3902	5.3307	2.1715	2.1622	2.1683
C6	2.9180	2.5356	4.2156	1.5268	5.0443		5.4792	2.7833	3.4866	4.8694	4.3724	2.1604	2.1637	4.7833	6.0146	1.0900	1.0881	1.0916	6.2945	4.7869	6.0271
C7	2.9180	4.2156	2.5356	5.0443	1.5268	5.4792		4.8694	4.3724	2.7833	3.4866	4.7833	6.0146	2.1604	2.1637	6.2945	4.7869	6.0271	1.0900	1.0881	1.0916
H8	2.0700	1.0991	2.6074	2.1616	4.0136	2.7833	4.8694		1.7706	2.9396	2.4013	3.0509	2.4910	4.1884	4.6595	3.7815	3.1330	2.5965	5.8666	4.6637	5.1008
H9	2.0697	1.0979	2.6344	2.1650	4.0081	3.4866	4.3724	1.7706		2.4013	3.0254	2.4769	2.4447	4.5355	4.6924	4.3161	3.8016	3.7895	5.4577	4.1012	4.2813
H10	2.0700	2.6074	1.0991	4.0136	2.1616	4.8694	2.7833	2.9396	2.4013		1.7706	4.1884	4.6595	3.0509	2.4910	5.8666	4.6637	5.1008	3.7815	3.1330	2.5965
H11	2.0697	2.6344	1.0979	4.0081	2.1650	4.3724	3.4866	2.4013	3.0254	1.7706		4.5355	4.6924	2.4769	2.4447	5.4577	4.1012	4.2813	4.3161	3.8016	3.7895
H12	2.6158	2.1318	3.9536	1.0920	4.8339	2.1604	4.7833	3.0509	2.4769	4.1884	4.5355		1.7569	4.9884	5.8337	2.5045	2.5089	3.0694	5.7122	3.9824	5.0076
H13	3.3166	2.1316	4.4768	1.0932	5.6937	2.1637	6.0146	2.4910	2.4447	4.6595	4.6924	1.7569		5.8337	6.5704	2.5060	3.0667	2.5166	7.0143	5.3949	6.1926
H14	2.6158	3.9536	2.1318	4.8339	1.0920	4.7833	2.1604	4.1884	4.5355	3.0509	2.4769	4.9884	5.8337		1.7569	5.7122	3.9824	5.0076	2.5045	2.5089	3.0694
H15	3.3166	4.4768	2.1316	5.6937	1.0932	6.0146	2.1637	4.6595	4.6924	2.4910	2.4447	5.8337	6.5704	1.7569		7.0143	5.3949	6.1926	2.5060	3.0667	2.5166
H16	3.9024	3.4819	5.2506	2.1715	6.0080	1.0900	6.2945	3.7815	4.3161	5.8666	5.4577	2.5045	2.5060	5.7122	7.0143		1.7682	1.7642	7.0616	5.4908	6.8443
H17	2.6045	2.7885	3.8582	2.1622	4.3902	1.0881	4.7869	3.1330	3.8016	4.6637	4.1012	2.5089	3.0667	3.9824	5.3949	1.7682		1.7640	5.4908	4.0835	5.4793
H18	3.3165	2.7965	4.4016	2.1683	5.3307	1.0916	6.0271	2.5965	3.7895	5.1008	4.2813	3.0694	2.5166	5.0076	6.1926	1.7642	1.7640		6.8443	5.4793	6.5902
H19	3.9024	5.2506	3.4819	6.0080	2.1715	6.2945	1.0900	5.8666	5.4577	3.7815	4.3161	5.7122	7.0143	2.5045	2.5060	7.0616	5.4908	6.8443		1.7682	1.7642
H20	2.6045	3.8582	2.7885	4.3902	2.1622	4.7869	1.0881	4.6637	4.1012	3.1330	3.8016	3.9824	5.3949	2.5089	3.0667	5.4908	4.0835	5.4793	1.7682		1.7640
H21	3.3165	4.4016	2.7965	5.3307	2.1683	6.0271	1.0916	5.1008	4.2813	2.5965	3.7895	5.0076	6.1926	3.0694	2.5166	6.8443	5.4793	6.5902	1.7642	1.7640

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	108.367	O1	C2	H8	110.079
O1	C2	H9	110.130	O1	C3	C5	108.367
O1	C3	H10	110.079	O1	C3	H11	110.130
C2	O1	C3	112.685	C2	C4	C6	112.705
C2	C4	H12	108.344	C2	C4	H13	108.264
C3	C5	C7	112.705	C3	C5	H14	108.344
C3	C5	H15	108.264	C4	C2	H8	110.264
C4	C2	H9	110.608	C4	C6	H16	111.060
C4	C6	H17	110.438	C4	C6	H18	110.716
C5	C3	H10	110.264	C5	C3	H11	110.608
C5	C7	H19	111.060	C5	C7	H20	110.438
C5	C7	H21	110.716	C6	C4	H12	110.061
C6	C4	H13	110.255	C7	C5	H14	110.061
C7	C5	H15	110.255	H8	C2	H9	107.396
H10	C3	H11	107.396	H12	C4	H13	107.023
H14	C5	H15	107.023	H16	C6	H17	108.539
H16	C6	H18	107.931	H17	C6	H18	108.054
H19	C7	H20	108.539	H19	C7	H21	107.931
H20	C7	H21	108.054

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/6-31G**

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: CCD/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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