CCCBDB calculation results Page

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

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-306.815159
Energy at 298.15K	-306.830417
HF Energy	-306.455111
Nuclear repulsion energy	308.313843

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3555	3160	4.36
2	A₁	3413	3034	6.91
3	A₁	3374	2999	1.88
4	A₁	3318	2949	21.67
5	A₁	1746	1552	0.07
6	A₁	1741	1547	1.42
7	A₁	1714	1524	0.02
8	A₁	1626	1445	0.10
9	A₁	1608	1430	0.79
10	A₁	1487	1322	2.81
11	A₁	1287	1144	0.00
12	A₁	1179	1048	0.25
13	A₁	1117	992	2.68
14	A₁	1030	915	1.93
15	A₁	482	428	0.03
16	A₁	328	292	0.00
17	A₁	111	99	0.11
18	A₂	3554	3159	0.00
19	A₂	3525	3134	0.00
20	A₂	3426	3045	0.00
21	A₂	1737	1544	0.00
22	A₂	1454	1292	0.00
23	A₂	1399	1243	0.00
24	A₂	1268	1128	0.00
25	A₂	990	880	0.00
26	A₂	825	733	0.00
27	A₂	240	214	0.00
28	A₂	136	121	0.00
29	A₂	77	68	0.00
30	B₁	3554	3159	9.62
31	B₁	3525	3134	5.09
32	B₁	3422	3042	33.45
33	B₁	1737	1544	3.30
34	B₁	1453	1291	0.01
35	B₁	1397	1242	2.28
36	B₁	1283	1140	7.48
37	B₁	1003	892	3.27
38	B₁	829	737	2.70
39	B₁	239	213	0.09
40	B₁	153	136	4.16
41	B₁	56	50	0.02
42	B₂	3555	3160	1.55
43	B₂	3413	3034	0.11
44	B₂	3374	2999	4.90
45	B₂	3319	2950	5.92
46	B₂	1745	1551	1.17
47	B₂	1736	1543	2.73
48	B₂	1713	1523	1.23
49	B₂	1624	1444	4.02
50	B₂	1580	1405	14.45
51	B₂	1459	1297	80.35
52	B₂	1279	1137	13.59
53	B₂	1231	1094	1.31
54	B₂	1166	1036	0.01
55	B₂	996	885	2.17
56	B₂	515	458	1.20
57	B₂	262	233	0.61

Unscaled Zero Point Vibrational Energy (zpe) 47681.2 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 42383.8 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=FULL/STO-3G

A	B	C
0.42222	0.02560	0.02483

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

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

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.495
C2	0.000	1.178	-0.373
C3	0.000	-1.178	-0.373
C4	0.000	2.449	0.540
C5	0.000	-2.449	0.540
C6	0.000	3.764	-0.297
C7	0.000	-3.764	-0.297
H8	0.897	1.192	-1.037
H9	-0.897	1.192	-1.037
H10	-0.897	-1.192	-1.037
H11	0.897	-1.192	-1.037
H12	0.892	2.420	1.194
H13	-0.892	2.420	1.194
H14	-0.892	-2.420	1.194
H15	0.892	-2.420	1.194
H16	0.000	4.646	0.366
H17	-0.894	3.816	-0.942
H18	0.894	3.816	-0.942
H19	0.000	-4.646	0.366
H20	0.894	-3.816	-0.942
H21	-0.894	-3.816	-0.942

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		1.4634	1.4634	2.4495	2.4495	3.8460	3.8460	2.1388	2.1388	2.1388	2.1388	2.6725	2.6725	2.6725	2.6725	4.6473	4.1748	4.1748	4.6473	4.1748	4.1748
C2	1.4634		2.3567	1.5647	3.7405	2.5863	4.9425	1.1167	1.1167	2.6202	2.6202	2.1893	2.1893	4.0251	4.0251	3.5450	2.8430	2.8430	5.8705	5.1059	5.1059
C3	1.4634	2.3567		3.7405	1.5647	4.9425	2.5863	2.6202	2.6202	1.1167	1.1167	4.0251	4.0251	2.1893	2.1893	5.8705	5.1059	5.1059	3.5450	2.8430	2.8430
C4	2.4495	1.5647	3.7405		4.8981	1.5585	6.2688	2.2077	2.2077	4.0683	4.0683	1.1061	1.1061	4.9935	4.9935	2.2034	2.2058	2.2058	7.0967	6.5002	6.5002
C5	2.4495	3.7405	1.5647	4.8981		6.2688	1.5585	4.0683	4.0683	2.2077	2.2077	4.9935	4.9935	1.1061	1.1061	7.0967	6.5002	6.5002	2.2034	2.2058	2.2058
C6	3.8460	2.5863	4.9425	1.5585	6.2688		7.5271	2.8224	2.8224	5.0902	5.0902	2.1960	2.1960	6.4234	6.4234	1.1033	1.1035	1.1035	8.4351	7.6597	7.6597
C7	3.8460	4.9425	2.5863	6.2688	1.5585	7.5271		5.0902	5.0902	2.8224	2.8224	6.4234	6.4234	2.1960	2.1960	8.4351	7.6597	7.6597	1.1033	1.1035	1.1035
H8	2.1388	1.1167	2.6202	2.2077	4.0683	2.8224	5.0902		1.7943	2.9838	2.3840	2.5473	3.1127	4.6076	4.2462	3.8342	3.1787	2.6261	6.0705	5.0094	5.3199
H9	2.1388	1.1167	2.6202	2.2077	4.0683	2.8224	5.0902	1.7943		2.3840	2.9838	3.1127	2.5473	4.2462	4.6076	3.8342	2.6261	3.1787	6.0705	5.3199	5.0094
H10	2.1388	2.6202	1.1167	4.0683	2.2077	5.0902	2.8224	2.9838	2.3840		1.7943	4.6076	4.2462	2.5473	3.1127	6.0705	5.0094	5.3199	3.8342	3.1787	2.6261
H11	2.1388	2.6202	1.1167	4.0683	2.2077	5.0902	2.8224	2.3840	2.9838	1.7943		4.2462	4.6076	3.1127	2.5473	6.0705	5.3199	5.0094	3.8342	2.6261	3.1787
H12	2.6725	2.1893	4.0251	1.1061	4.9935	2.1960	6.4234	2.5473	3.1127	4.6076	4.2462		1.7833	5.1590	4.8409	2.5361	3.1144	2.5518	7.1700	6.5925	6.8301
H13	2.6725	2.1893	4.0251	1.1061	4.9935	2.1960	6.4234	3.1127	2.5473	4.2462	4.6076	1.7833		4.8409	5.1590	2.5361	2.5518	3.1144	7.1700	6.8301	6.5925
H14	2.6725	4.0251	2.1893	4.9935	1.1061	6.4234	2.1960	4.6076	4.2462	2.5473	3.1127	5.1590	4.8409		1.7833	7.1700	6.5925	6.8301	2.5361	3.1144	2.5518
H15	2.6725	4.0251	2.1893	4.9935	1.1061	6.4234	2.1960	4.2462	4.6076	3.1127	2.5473	4.8409	5.1590	1.7833		7.1700	6.8301	6.5925	2.5361	2.5518	3.1144
H16	4.6473	3.5450	5.8705	2.2034	7.0967	1.1033	8.4351	3.8342	3.8342	6.0705	6.0705	2.5361	2.5361	7.1700	7.1700		1.7880	1.7880	9.2910	8.6089	8.6089
H17	4.1748	2.8430	5.1059	2.2058	6.5002	1.1035	7.6597	3.1787	2.6261	5.0094	5.3199	3.1144	2.5518	6.5925	6.8301	1.7880		1.7877	8.6089	7.8394	7.6329
H18	4.1748	2.8430	5.1059	2.2058	6.5002	1.1035	7.6597	2.6261	3.1787	5.3199	5.0094	2.5518	3.1144	6.8301	6.5925	1.7880	1.7877		8.6089	7.6329	7.8394
H19	4.6473	5.8705	3.5450	7.0967	2.2034	8.4351	1.1033	6.0705	6.0705	3.8342	3.8342	7.1700	7.1700	2.5361	2.5361	9.2910	8.6089	8.6089		1.7880	1.7880
H20	4.1748	5.1059	2.8430	6.5002	2.2058	7.6597	1.1035	5.0094	5.3199	3.1787	2.6261	6.5925	6.8301	3.1144	2.5518	8.6089	7.8394	7.6329	1.7880		1.7877
H21	4.1748	5.1059	2.8430	6.5002	2.2058	7.6597	1.1035	5.3199	5.0094	2.6261	3.1787	6.8301	6.5925	2.5518	3.1144	8.6089	7.6329	7.8394	1.7880	1.7877

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	107.935	O1	C2	H8	111.276
O1	C2	H9	111.276	O1	C3	C5	107.935
O1	C3	H10	111.276	O1	C3	H11	111.276
C2	O1	C3	107.260	C2	C4	C6	111.809
C2	C4	H12	108.902	C2	C4	H13	108.902
C3	C5	C7	111.809	C3	C5	H14	108.902
C3	C5	H15	108.902	C4	C2	H8	109.718
C4	C2	H9	109.718	C4	C6	H16	110.573
C4	C6	H17	110.756	C4	C6	H18	110.756
C5	C3	H10	109.718	C5	C3	H11	109.718
C5	C7	H19	110.573	C5	C7	H20	110.756
C5	C7	H21	110.756	C6	C4	H12	109.839
C6	C4	H13	109.839	C7	C5	H14	109.839
C7	C5	H15	109.839	H8	C2	H9	106.916
H10	C3	H11	106.916	H12	C4	H13	107.442
H14	C5	H15	107.442	H16	C6	H17	108.231
H16	C6	H18	108.231	H17	C6	H18	108.199
H19	C7	H20	108.231	H19	C7	H21	108.231
H20	C7	H21	108.199

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-306.815113
Energy at 298.15K	-306.830499
HF Energy	-306.455027
Nuclear repulsion energy	318.544600

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3561	3165	0.72
2	A	3554	3159	4.27
3	A	3522	3130	2.76
4	A	3426	3045	0.01
5	A	3408	3029	0.17
6	A	3376	3001	1.31
7	A	3316	2948	22.73
8	A	1743	1549	0.48
9	A	1737	1544	0.01
10	A	1732	1540	2.64
11	A	1706	1517	0.01
12	A	1622	1442	0.05
13	A	1594	1417	1.15
14	A	1546	1374	8.86
15	A	1445	1285	0.75
16	A	1384	1230	0.01
17	A	1294	1150	2.64
18	A	1246	1108	1.35
19	A	1198	1064	0.90
20	A	1061	943	0.49
21	A	1020	906	2.32
22	A	996	885	0.00
23	A	831	739	0.76
24	A	515	458	0.00
25	A	347	308	0.15
26	A	261	232	0.15
27	A	166	148	0.05
28	A	110	98	0.02
29	A	51	45	0.00
30	B	3561	3165	4.69
31	B	3554	3159	3.90
32	B	3522	3130	3.14
33	B	3422	3042	38.35
34	B	3407	3029	3.87
35	B	3376	3001	5.31
36	B	3318	2950	5.89
37	B	1742	1549	0.58
38	B	1733	1540	1.17
39	B	1730	1538	6.59
40	B	1706	1517	0.21
41	B	1621	1441	0.87
42	B	1560	1387	10.75
43	B	1528	1358	85.99
44	B	1436	1276	1.51
45	B	1379	1225	5.54
46	B	1289	1146	5.29
47	B	1271	1130	5.59
48	B	1218	1083	9.77
49	B	1132	1006	5.89
50	B	1032	917	1.76
51	B	966	859	0.53
52	B	862	767	2.64
53	B	508	452	0.49
54	B	321	285	0.49
55	B	209	186	0.51
56	B	151	135	4.13
57	B	79	70	0.68

Unscaled Zero Point Vibrational Energy (zpe) 47698.5 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 42399.2 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/STO-3G

A	B	C
0.17697	0.03533	0.03365

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.035
C2	0.003	1.178	0.902
C3	-0.003	-1.178	0.902
C4	0.000	2.452	-0.008
C5	0.000	-2.452	-0.008
C6	-1.284	2.544	-0.886
C7	1.284	-2.544	-0.886
H8	-0.892	1.191	1.571
H9	0.904	1.191	1.562
H10	0.892	-1.191	1.571
H11	-0.904	-1.191	1.562
H12	0.894	2.427	-0.658
H13	0.081	3.347	0.638
H14	-0.894	-2.427	-0.658
H15	-0.081	-3.347	0.638
H16	-1.246	3.434	-1.537
H17	-1.377	1.648	-1.522
H18	-2.185	2.615	-0.253
H19	1.246	-3.434	-1.537
H20	1.377	-1.648	-1.522
H21	2.185	-2.615	-0.253

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		1.4630	1.4630	2.4522	2.4522	2.9947	2.9947	2.1380	2.1372	2.1380	2.1372	2.6783	3.4015	2.6783	3.4015	3.9771	2.6530	3.4199	3.9771	2.6530	3.4199
C2	1.4630		2.3567	1.5653	3.7425	2.5919	4.3236	1.1168	1.1168	2.6171	2.6215	2.1886	2.1857	4.0301	4.5335	3.5495	2.8291	2.8610	5.3637	3.9693	4.5261
C3	1.4630	2.3567		3.7425	1.5653	4.3236	2.5919	2.6171	2.6215	1.1168	1.1168	4.0301	4.5335	2.1886	2.1857	5.3637	3.9693	4.5261	3.5495	2.8291	2.8610
C4	2.4522	1.5653	3.7425		4.9037	1.5579	5.2324	2.2084	2.2070	4.0689	4.0686	1.1062	1.1066	5.0030	5.8349	2.2038	2.1991	2.2045	6.2076	4.5826	5.5234
C5	2.4522	3.7425	1.5653	4.9037		5.2324	1.5579	4.0689	4.0686	2.2084	2.2070	5.0030	5.8349	1.1062	1.1066	6.2076	4.5826	5.5234	2.2038	2.1991	2.2045
C6	2.9947	2.5919	4.3236	1.5579	5.2324		5.6992	2.8319	3.5508	4.9715	4.4820	2.1932	2.1973	4.9919	6.2024	1.1033	1.1029	1.1034	6.5240	5.0061	6.2489
C7	2.9947	4.3236	2.5919	5.2324	1.5579	5.6992		4.9715	4.4820	2.8319	3.5508	4.9919	6.2024	2.1932	2.1973	6.5240	5.0061	6.2489	1.1033	1.1029	1.1034
H8	2.1380	1.1168	2.6171	2.2084	4.0689	2.8319	4.9715		1.7955	2.9752	2.3820	3.1124	2.5422	4.2496	4.7027	3.8491	3.1640	2.6508	5.9680	4.7721	5.2226
H9	2.1372	1.1168	2.6215	2.2070	4.0686	3.5508	4.4820	1.7955		2.3820	2.9906	2.5413	2.4854	4.6107	4.7345	4.3885	3.8633	3.8551	5.5780	4.2188	4.4072
H10	2.1380	2.6171	1.1168	4.0689	2.2084	4.9715	2.8319	2.9752	2.3820		1.7955	4.2496	4.7027	3.1124	2.5422	5.9680	4.7721	5.2226	3.8491	3.1640	2.6508
H11	2.1372	2.6215	1.1168	4.0686	2.2070	4.4820	3.5508	2.3820	2.9906	1.7955		4.6107	4.7345	2.5413	2.4854	5.5780	4.2188	4.4072	4.3885	3.8633	3.8551
H12	2.6783	2.1886	4.0301	1.1062	5.0030	2.1932	4.9919	3.1124	2.5413	4.2496	4.6107		1.7854	5.1740	5.9976	2.5237	2.5524	3.1115	5.9373	4.1940	5.2209
H13	3.4015	2.1857	4.5335	1.1066	5.8349	2.1973	6.2024	2.5422	2.4854	4.7027	4.7345	1.7854		5.9976	6.6952	2.5497	3.1109	2.5420	7.2157	5.5943	6.3847
H14	2.6783	4.0301	2.1886	5.0030	1.1062	4.9919	2.1932	4.2496	4.6107	3.1124	2.5413	5.1740	5.9976		1.7854	5.9373	4.1940	5.2209	2.5237	2.5524	3.1115
H15	3.4015	4.5335	2.1857	5.8349	1.1066	6.2024	2.1973	4.7027	4.7345	2.5422	2.4854	5.9976	6.6952	1.7854		7.2157	5.5943	6.3847	2.5497	3.1109	2.5420
H16	3.9771	3.5495	5.3637	2.2038	6.2076	1.1033	6.5240	3.8491	4.3885	5.9680	5.5780	2.5237	2.5497	5.9373	7.2157		1.7906	1.7888	7.3062	5.7194	7.0721
H17	2.6530	2.8291	3.9693	2.1991	4.5826	1.1029	5.0061	3.1640	3.8633	4.7721	4.2188	2.5524	3.1109	4.1940	5.5943	1.7906		1.7883	5.7194	4.2958	5.6988
H18	3.4199	2.8610	4.5261	2.2045	5.5234	1.1034	6.2489	2.6508	3.8551	5.2226	4.4072	3.1115	2.5420	5.2209	6.3847	1.7888	1.7883		7.0721	5.6988	6.8154
H19	3.9771	5.3637	3.5495	6.2076	2.2038	6.5240	1.1033	5.9680	5.5780	3.8491	4.3885	5.9373	7.2157	2.5237	2.5497	7.3062	5.7194	7.0721		1.7906	1.7888
H20	2.6530	3.9693	2.8291	4.5826	2.1991	5.0061	1.1029	4.7721	4.2188	3.1640	3.8633	4.1940	5.5943	2.5524	3.1109	5.7194	4.2958	5.6988	1.7906		1.7883
H21	3.4199	4.5261	2.8610	5.5234	2.2045	6.2489	1.1034	5.2226	4.4072	2.6508	3.8551	5.2209	6.3847	3.1115	2.5420	7.0721	5.6988	6.8154	1.7888	1.7883

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	108.100	O1	C2	H8	111.232
O1	C2	H9	111.167	O1	C3	C5	108.100
O1	C3	H10	111.232	O1	C3	H11	111.167
C2	O1	C3	107.302	C2	C4	C6	112.171
C2	C4	H12	108.804	C2	C4	H13	108.563
C3	C5	C7	112.171	C3	C5	H14	108.804
C3	C5	H15	108.563	C4	C2	H8	109.719
C4	C2	H9	109.614	C4	C6	H16	110.646
C4	C6	H17	110.303	C4	C6	H18	110.701
C5	C3	H10	109.719	C5	C3	H11	109.614
C5	C7	H19	110.646	C5	C7	H20	110.303
C5	C7	H21	110.701	C6	C4	H12	109.652
C6	C4	H13	109.953	C7	C5	H14	109.652
C7	C5	H15	109.953	H8	C2	H9	107.001
H10	C3	H11	107.001	H12	C4	H13	107.579
H14	C5	H15	107.579	H16	C6	H17	108.503
H16	C6	H18	108.309	H17	C6	H18	108.302
H19	C7	H20	108.503	H19	C7	H21	108.309
H20	C7	H21	108.302

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/STO-3G

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/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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