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/CEP-121G

	hartrees
Energy at 0K	-57.300732
Energy at 298.15K	-57.316005
HF Energy	-56.637677
Nuclear repulsion energy	176.923942

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3072	2998	73.08
2	A₁	2999	2927	50.64
3	A₁	2962	2891	35.07
4	A₁	2926	2856	102.84
5	A₁	1552	1515	2.02
6	A₁	1531	1495	7.89
7	A₁	1516	1480	0.50
8	A₁	1458	1423	0.77
9	A₁	1443	1408	2.79
10	A₁	1359	1326	0.42
11	A₁	1170	1142	0.08
12	A₁	1058	1033	1.89
13	A₁	931	909	1.71
14	A₁	905	883	19.47
15	A₁	414	404	1.25
16	A₁	302	295	0.34
17	A₁	98	96	0.25
18	A₂	3076	3003	0.00
19	A₂	3049	2976	0.00
20	A₂	2984	2913	0.00
21	A₂	1529	1492	0.00
22	A₂	1307	1276	0.00
23	A₂	1266	1236	0.00
24	A₂	1163	1135	0.00
25	A₂	898	877	0.00
26	A₂	766	748	0.00
27	A₂	221	215	0.00
28	A₂	116	114	0.00
29	A₂	55	54	0.00
30	B₁	3077	3003	187.24
31	B₁	3049	2976	6.25
32	B₁	2985	2913	102.81
33	B₁	1529	1492	14.85
34	B₁	1310	1279	0.00
35	B₁	1269	1238	0.14
36	B₁	1189	1161	8.55
37	B₁	909	888	2.62
38	B₁	769	751	1.88
39	B₁	224	218	0.23
40	B₁	130	127	9.19
41	B₁	47	46	0.53
42	B₂	3072	2998	32.24
43	B₂	2999	2927	0.65
44	B₂	2961	2890	61.40
45	B₂	2920	2850	10.66
46	B₂	1542	1505	6.69
47	B₂	1529	1492	0.14
48	B₂	1515	1479	2.81
49	B₂	1450	1415	9.36
50	B₂	1413	1379	21.68
51	B₂	1343	1311	22.76
52	B₂	1135	1107	0.97
53	B₂	1069	1043	148.45
54	B₂	1044	1019	36.51
55	B₂	890	869	0.26
56	B₂	491	479	6.47
57	B₂	243	237	1.52

Unscaled Zero Point Vibrational Energy (zpe) 42113.9 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 41103.2 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/CEP-121G

A	B	C
0.43565	0.02511	0.02441

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.400
C2	0.000	1.237	-0.423
C3	0.000	-1.237	-0.423
C4	0.000	2.445	0.546
C5	0.000	-2.445	0.546
C6	0.000	3.806	-0.223
C7	0.000	-3.806	-0.223
H8	0.903	1.247	-1.069
H9	-0.903	1.247	-1.069
H10	-0.903	-1.247	-1.069
H11	0.903	-1.247	-1.069
H12	0.892	2.371	1.192
H13	-0.892	2.371	1.192
H14	-0.892	-2.371	1.192
H15	0.892	-2.371	1.192
H16	0.000	4.654	0.482
H17	-0.895	3.896	-0.865
H18	0.895	3.896	-0.865
H19	0.000	-4.654	0.482
H20	0.895	-3.896	-0.865
H21	-0.895	-3.896	-0.865

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		1.4857	1.4857	2.4492	2.4492	3.8570	3.8570	2.1279	2.1279	2.1279	2.1279	2.6536	2.6536	2.6536	2.6536	4.6546	4.1932	4.1932	4.6546	4.1932	4.1932
C2	1.4857		2.4741	1.5483	3.8072	2.5769	5.0472	1.1102	1.1102	2.7209	2.7209	2.1649	2.1649	4.0518	4.0518	3.5345	2.8404	2.8404	5.9599	5.2296	5.2296
C3	1.4857	2.4741		3.8072	1.5483	5.0472	2.5769	2.7209	2.7209	1.1102	1.1102	4.0518	4.0518	2.1649	2.1649	5.9599	5.2296	5.2296	3.5345	2.8404	2.8404
C4	2.4492	1.5483	3.8072		4.8897	1.5638	6.2983	2.2039	2.2039	4.1295	4.1295	1.1034	1.1034	4.9398	4.9398	2.2099	2.2132	2.2132	7.0990	6.5577	6.5577
C5	2.4492	3.8072	1.5483	4.8897		6.2983	1.5638	4.1295	4.1295	2.2039	2.2039	4.9398	4.9398	1.1034	1.1034	7.0990	6.5577	6.5577	2.2099	2.2132	2.2132
C6	3.8570	2.5769	5.0472	1.5638	6.2983		7.6124	2.8423	2.8423	5.2024	5.2024	2.2043	2.2043	6.3994	6.3994	1.1027	1.1045	1.1045	8.4894	7.7809	7.7809
C7	3.8570	5.0472	2.5769	6.2983	1.5638	7.6124		5.2024	5.2024	2.8423	2.8423	6.3994	6.3994	2.2043	2.2043	8.4894	7.7809	7.7809	1.1027	1.1045	1.1045
H8	2.1279	1.1102	2.7209	2.2039	4.1295	2.8423	5.2024		1.8056	3.0791	2.4942	2.5244	3.0971	4.6280	4.2660	3.8503	3.2079	2.6571	6.1677	5.1475	5.4523
H9	2.1279	1.1102	2.7209	2.2039	4.1295	2.8423	5.2024	1.8056		2.4942	3.0791	3.0971	2.5244	4.2660	4.6280	3.8503	2.6571	3.2079	6.1677	5.4523	5.1475
H10	2.1279	2.7209	1.1102	4.1295	2.2039	5.2024	2.8423	3.0791	2.4942		1.8056	4.6280	4.2660	2.5244	3.0971	6.1677	5.1475	5.4523	3.8503	3.2079	2.6571
H11	2.1279	2.7209	1.1102	4.1295	2.2039	5.2024	2.8423	2.4942	3.0791	1.8056		4.2660	4.6280	3.0971	2.5244	6.1677	5.4523	5.1475	3.8503	2.6571	3.2079
H12	2.6536	2.1649	4.0518	1.1034	4.9398	2.2043	6.3994	2.5244	3.0971	4.6280	4.2660		1.7831	5.0656	4.7414	2.5519	3.1223	2.5610	7.1164	6.5960	6.8336
H13	2.6536	2.1649	4.0518	1.1034	4.9398	2.2043	6.3994	3.0971	2.5244	4.2660	4.6280	1.7831		4.7414	5.0656	2.5519	2.5610	3.1223	7.1164	6.8336	6.5960
H14	2.6536	4.0518	2.1649	4.9398	1.1034	6.3994	2.2043	4.6280	4.2660	2.5244	3.0971	5.0656	4.7414		1.7831	7.1164	6.5960	6.8336	2.5519	3.1223	2.5610
H15	2.6536	4.0518	2.1649	4.9398	1.1034	6.3994	2.2043	4.2660	4.6280	3.0971	2.5244	4.7414	5.0656	1.7831		7.1164	6.8336	6.5960	2.5519	2.5610	3.1223
H16	4.6546	3.5345	5.9599	2.2099	7.0990	1.1027	8.4894	3.8503	3.8503	6.1677	6.1677	2.5519	2.5519	7.1164	7.1164		1.7855	1.7855	9.3078	8.7018	8.7018
H17	4.1932	2.8404	5.2296	2.2132	6.5577	1.1045	7.7809	3.2079	2.6571	5.1475	5.4523	3.1223	2.5610	6.5960	6.8336	1.7855		1.7891	8.7018	7.9955	7.7928
H18	4.1932	2.8404	5.2296	2.2132	6.5577	1.1045	7.7809	2.6571	3.2079	5.4523	5.1475	2.5610	3.1223	6.8336	6.5960	1.7855	1.7891		8.7018	7.7928	7.9955
H19	4.6546	5.9599	3.5345	7.0990	2.2099	8.4894	1.1027	6.1677	6.1677	3.8503	3.8503	7.1164	7.1164	2.5519	2.5519	9.3078	8.7018	8.7018		1.7855	1.7855
H20	4.1932	5.2296	2.8404	6.5577	2.2132	7.7809	1.1045	5.1475	5.4523	3.2079	2.6571	6.5960	6.8336	3.1223	2.5610	8.7018	7.9955	7.7928	1.7855		1.7891
H21	4.1932	5.2296	2.8404	6.5577	2.2132	7.7809	1.1045	5.4523	5.1475	2.6571	3.2079	6.8336	6.5960	2.5610	3.1223	8.7018	7.7928	7.9955	1.7855	1.7891

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	107.640	O1	C2	H8	109.257
O1	C2	H9	109.257	O1	C3	C5	107.640
O1	C3	H10	109.257	O1	C3	H11	109.257
C2	O1	C3	112.739	C2	C4	C6	111.793
C2	C4	H12	108.286	C2	C4	H13	108.286
C3	C5	C7	111.793	C3	C5	H14	108.286
C3	C5	H15	108.286	C4	C2	H8	110.918
C4	C2	H9	110.918	C4	C6	H16	110.764
C4	C6	H17	110.911	C4	C6	H18	110.911
C5	C3	H10	110.918	C5	C3	H11	110.918
C5	C7	H19	110.764	C5	C7	H20	110.911
C5	C7	H21	110.911	C6	C4	H12	110.277
C6	C4	H13	110.277	C7	C5	H14	110.277
C7	C5	H15	110.277	H8	C2	H9	108.819
H10	C3	H11	108.819	H12	C4	H13	107.801
H14	C5	H15	107.801	H16	C6	H17	107.983
H16	C6	H18	107.983	H17	C6	H18	108.170
H19	C7	H20	107.983	H19	C7	H21	107.983
H20	C7	H21	108.170

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-57.301982
Energy at 298.15K	-57.317465
HF Energy	-56.637731
Nuclear repulsion energy	182.920660

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3094	3020	11.69
2	A	3064	2990	91.79
3	A	3041	2968	2.90
4	A	2994	2922	12.41
5	A	2975	2904	1.67
6	A	2964	2893	13.87
7	A	2928	2858	109.31
8	A	1544	1507	1.49
9	A	1535	1498	6.39
10	A	1519	1483	4.87
11	A	1500	1464	0.19
12	A	1455	1420	3.78
13	A	1430	1396	0.23
14	A	1404	1370	0.51
15	A	1304	1272	0.12
16	A	1246	1216	0.31
17	A	1173	1145	1.01
18	A	1139	1111	3.29
19	A	1083	1057	5.99
20	A	928	906	0.04
21	A	898	876	3.78
22	A	881	859	11.03
23	A	736	718	1.96
24	A	459	448	0.01
25	A	317	309	0.39
26	A	253	247	0.54
27	A	146	143	0.10
28	A	104	101	0.06
29	A	36	35	0.00
30	B	3094	3019	71.95
31	B	3064	2990	60.19
32	B	3041	2968	36.90
33	B	2994	2922	155.32
34	B	2975	2904	59.57
35	B	2964	2893	62.12
36	B	2922	2852	6.58
37	B	1535	1498	7.31
38	B	1531	1494	2.49
39	B	1518	1481	11.05
40	B	1500	1464	4.24
41	B	1445	1410	13.24
42	B	1402	1368	3.04
43	B	1391	1357	48.75
44	B	1299	1267	0.31
45	B	1249	1219	3.99
46	B	1182	1153	7.20
47	B	1120	1093	0.52
48	B	1099	1072	74.84
49	B	1002	978	105.69
50	B	931	909	0.72
51	B	871	850	0.32
52	B	783	764	1.11
53	B	477	466	2.09
54	B	309	302	0.76
55	B	211	206	2.96
56	B	138	135	6.97
57	B	66	64	2.84

Unscaled Zero Point Vibrational Energy (zpe) 42128.3 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 41117.2 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/CEP-121G

A	B	C
0.16984	0.03548	0.03364

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.110
C2	0.004	1.238	0.934
C3	-0.004	-1.238	0.934
C4	0.000	2.444	-0.039
C5	0.000	-2.444	-0.039
C6	-1.293	2.508	-0.912
C7	1.293	-2.508	-0.912
H8	-0.898	1.249	1.582
H9	0.909	1.243	1.575
H10	0.898	-1.249	1.582
H11	-0.909	-1.243	1.575
H12	0.892	2.368	-0.685
H13	0.096	3.367	0.566
H14	-0.892	-2.368	-0.685
H15	-0.096	-3.367	0.566
H16	-1.265	3.378	-1.591
H17	-1.390	1.592	-1.513
H18	-2.189	2.603	-0.272
H19	1.265	-3.378	-1.591
H20	1.390	-1.592	-1.513
H21	2.189	-2.603	-0.272

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		1.4869	1.4869	2.4485	2.4485	3.0015	3.0015	2.1287	2.1251	2.1287	2.1251	2.6521	3.3987	2.6521	3.3987	3.9878	2.6644	3.4221	3.9878	2.6644	3.4221
C2	1.4869		2.4762	1.5490	3.8083	2.5888	4.3709	1.1107	1.1090	2.7209	2.7204	2.1644	2.1621	4.0526	4.6205	3.5443	2.8378	2.8500	5.4101	3.9892	4.5802
C3	1.4869	2.4762		3.8083	1.5490	4.3709	2.5888	2.7209	2.7204	1.1107	1.1090	4.0526	4.6205	2.1644	2.1621	5.4101	3.9892	4.5802	3.5443	2.8378	2.8500
C4	2.4485	1.5490	3.8083		4.8880	1.5617	5.1924	2.2047	2.2069	4.1313	4.1259	1.1043	1.1071	4.9362	5.8428	2.2096	2.1982	2.2068	6.1564	4.5157	5.5059
C5	2.4485	3.8083	1.5490	4.8880		5.1924	1.5617	4.1313	4.1259	2.2047	2.2069	4.9362	5.8428	1.1043	1.1071	6.1564	4.5157	5.5059	2.2096	2.1982	2.2068
C6	3.0015	2.5888	4.3709	1.5617	5.1924		5.6441	2.8219	3.5542	5.0135	4.5173	2.2012	2.2023	4.8978	6.1751	1.1034	1.1006	1.1053	6.4536	4.9363	6.2175
C7	3.0015	4.3709	2.5888	5.1924	1.5617	5.6441		5.0135	4.5173	2.8219	3.5542	4.8978	6.1751	2.2012	2.2023	6.4536	4.9363	6.2175	1.1034	1.1006	1.1053
H8	2.1287	1.1107	2.7209	2.2047	4.1313	2.8219	5.0135		1.8068	3.0759	2.4918	3.0975	2.5508	4.2680	4.7933	3.8388	3.1525	2.6335	6.0123	4.7831	5.2722
H9	2.1251	1.1090	2.7204	2.2069	4.1259	3.5542	4.5173	1.8068		2.4918	3.0799	2.5240	2.4874	4.6246	4.8247	4.3935	3.8650	3.8539	5.6126	4.2191	4.4540
H10	2.1287	2.7209	1.1107	4.1313	2.2047	5.0135	2.8219	3.0759	2.4918		1.8068	4.2680	4.7933	3.0975	2.5508	6.0123	4.7831	5.2722	3.8388	3.1525	2.6335
H11	2.1251	2.7204	1.1090	4.1259	2.2069	4.5173	3.5542	2.4918	3.0799	1.8068		4.6246	4.8247	2.5240	2.4874	5.6126	4.2191	4.4540	4.3935	3.8650	3.8539
H12	2.6521	2.1644	4.0526	1.1043	4.9362	2.2012	4.8978	3.0975	2.5240	4.2680	4.6246		1.7876	5.0603	5.9517	2.5482	2.5483	3.1173	5.8282	4.0754	5.1534
H13	3.3987	2.1621	4.6205	1.1071	5.8428	2.2023	6.1751	2.5508	2.4874	4.7933	4.8247	1.7876		5.9517	6.7360	2.5506	3.1113	2.5507	7.1765	5.5297	6.3807
H14	2.6521	4.0526	2.1644	4.9362	1.1043	4.8978	2.2012	4.2680	4.6246	3.0975	2.5240	5.0603	5.9517		1.7876	5.8282	4.0754	5.1534	2.5482	2.5483	3.1173
H15	3.3987	4.6205	2.1621	5.8428	1.1071	6.1751	2.2023	4.7933	4.8247	2.5508	2.4874	5.9517	6.7360	1.7876		7.1765	5.5297	6.3807	2.5506	3.1113	2.5507
H16	3.9878	3.5443	5.4101	2.2096	6.1564	1.1034	6.4536	3.8388	4.3935	6.0123	5.6126	2.5482	2.5506	5.8282	7.1765		1.7921	1.7876	7.2133	5.6342	7.0309
H17	2.6644	2.8378	3.9892	2.1982	4.5157	1.1006	4.9363	3.1525	3.8650	4.7831	4.2191	2.5483	3.1113	4.0754	5.5297	1.7921		1.7896	5.6342	4.2256	5.6514
H18	3.4221	2.8500	4.5802	2.2068	5.5059	1.1053	6.2175	2.6335	3.8539	5.2722	4.4540	3.1173	2.5507	5.1534	6.3807	1.7876	1.7896		7.0309	5.6514	6.8015
H19	3.9878	5.4101	3.5443	6.1564	2.2096	6.4536	1.1034	6.0123	5.6126	3.8388	4.3935	5.8282	7.1765	2.5482	2.5506	7.2133	5.6342	7.0309		1.7921	1.7876
H20	2.6644	3.9892	2.8378	4.5157	2.1982	4.9363	1.1006	4.7831	4.2191	3.1525	3.8650	4.0754	5.5297	2.5483	3.1113	5.6342	4.2256	5.6514	1.7921		1.7896
H21	3.4221	4.5802	2.8500	5.5059	2.2068	6.2175	1.1053	5.2722	4.4540	2.6335	3.8539	5.1534	6.3807	3.1173	2.5507	7.0309	5.6514	6.8015	1.7876	1.7896

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	107.498	O1	C2	H8	109.209
O1	C2	H9	109.028	O1	C3	C5	107.498
O1	C3	H10	109.209	O1	C3	H11	109.028
C2	O1	C3	112.745	C2	C4	C6	112.661
C2	C4	H12	108.152	C2	C4	H13	107.819
C3	C5	C7	112.661	C3	C5	H14	108.152
C3	C5	H15	107.819	C4	C2	H8	110.910
C4	C2	H9	111.176	C4	C6	H16	110.839
C4	C6	H17	110.109	C4	C6	H18	110.512
C5	C3	H10	110.910	C5	C3	H11	111.176
C5	C7	H19	110.839	C5	C7	H20	110.109
C5	C7	H21	110.512	C6	C4	H12	110.132
C6	C4	H13	110.057	C7	C5	H14	110.132
C7	C5	H15	110.057	H8	C2	H9	108.975
H10	C3	H11	108.975	H12	C4	H13	107.870
H14	C5	H15	107.870	H16	C6	H17	108.801
H16	C6	H18	108.064	H17	C6	H18	108.447
H19	C7	H20	108.801	H19	C7	H21	108.064
H20	C7	H21	108.447

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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