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	-57.762552
Energy at 298.15K	-57.778052
HF Energy	-56.782728
Nuclear repulsion energy	180.325301

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	3162	3013	49.95
2	A₁	3088	2943	47.54
3	A₁	3062	2917	22.40
4	A₁	3005	2863	99.12
5	A₁	1567	1493	1.40
6	A₁	1544	1471	8.70
7	A₁	1529	1457	0.16
8	A₁	1475	1405	0.17
9	A₁	1449	1381	3.11
10	A₁	1354	1290	1.38
11	A₁	1189	1133	1.30
12	A₁	1085	1034	6.64
13	A₁	1012	965	19.62
14	A₁	932	888	7.44
15	A₁	440	419	0.99
16	A₁	318	303	0.40
17	A₁	105	100	0.14
18	A₂	3162	3013	0.00
19	A₂	3140	2992	0.00
20	A₂	3053	2909	0.00
21	A₂	1541	1468	0.00
22	A₂	1330	1267	0.00
23	A₂	1281	1220	0.00
24	A₂	1194	1137	0.00
25	A₂	903	860	0.00
26	A₂	766	730	0.00
27	A₂	234	222	0.00
28	A₂	131	125	0.00
29	A₂	64	61	0.00
30	B₁	3162	3013	138.17
31	B₁	3141	2992	0.07
32	B₁	3051	2907	107.98
33	B₁	1541	1468	16.61
34	B₁	1334	1271	0.39
35	B₁	1287	1227	1.61
36	B₁	1217	1159	6.77
37	B₁	918	874	2.87
38	B₁	771	734	1.69
39	B₁	240	228	0.50
40	B₁	153	146	6.11
41	B₁	57	54	0.18
42	B₂	3162	3013	24.21
43	B₂	3088	2942	0.96
44	B₂	3062	2917	47.39
45	B₂	2997	2855	13.23
46	B₂	1553	1480	10.30
47	B₂	1542	1469	0.88
48	B₂	1528	1456	1.51
49	B₂	1449	1380	2.29
50	B₂	1433	1366	41.10
51	B₂	1338	1275	13.87
52	B₂	1162	1107	209.49
53	B₂	1140	1086	13.43
54	B₂	1072	1021	1.20
55	B₂	908	866	1.25
56	B₂	513	489	5.44
57	B₂	253	241	0.95

Unscaled Zero Point Vibrational Energy (zpe) 43092.7 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 41058.7 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
0.44384	0.02632	0.02556

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	0.420
C2	0.000	1.183	-0.388
C3	0.000	-1.183	-0.388
C4	0.000	2.397	0.539
C5	0.000	-2.397	0.539
C6	0.000	3.716	-0.253
C7	0.000	-3.716	-0.253
H8	0.893	1.195	-1.037
H9	-0.893	1.195	-1.037
H10	-0.893	-1.195	-1.037
H11	0.893	-1.195	-1.037
H12	0.884	2.338	1.184
H13	-0.884	2.338	1.184
H14	-0.884	-2.338	1.184
H15	0.884	-2.338	1.184
H16	0.000	4.578	0.423
H17	-0.887	3.791	-0.892
H18	0.887	3.791	-0.892
H19	0.000	-4.578	0.423
H20	0.887	-3.791	-0.892
H21	-0.887	-3.791	-0.892

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		1.4323	1.4323	2.4002	2.4002	3.7767	3.7767	2.0850	2.0850	2.0850	2.0850	2.6141	2.6141	2.6141	2.6141	4.5781	4.1085	4.1085	4.5781	4.1085	4.1085
C2	1.4323		2.3659	1.5276	3.6982	2.5371	4.9013	1.1040	1.1040	2.6216	2.6216	2.1420	2.1420	3.9563	3.9563	3.4907	2.8006	2.8006	5.8178	5.0776	5.0776
C3	1.4323	2.3659		3.6982	1.5276	4.9013	2.5371	2.6216	2.6216	1.1040	1.1040	3.9563	3.9563	2.1420	2.1420	5.8178	5.0776	5.0776	3.4907	2.8006	2.8006
C4	2.4002	1.5276	3.6982		4.7944	1.5384	6.1647	2.1743	2.1743	4.0230	4.0230	1.0960	1.0960	4.8603	4.8603	2.1840	2.1858	2.1858	6.9763	6.4133	6.4133
C5	2.4002	3.6982	1.5276	4.7944		6.1647	1.5384	4.0230	4.0230	2.1743	2.1743	4.8603	4.8603	1.0960	1.0960	6.9763	6.4133	6.4133	2.1840	2.1858	2.1858
C6	3.7767	2.5371	4.9013	1.5384	6.1647		7.4329	2.7878	2.7878	5.0531	5.0531	2.1783	2.1783	6.2853	6.2853	1.0948	1.0961	1.0961	8.3220	7.5868	7.5868
C7	3.7767	4.9013	2.5371	6.1647	1.5384	7.4329		5.0531	5.0531	2.7878	2.7878	6.2853	6.2853	2.1783	2.1783	8.3220	7.5868	7.5868	1.0948	1.0961	1.0961
H8	2.0850	1.1040	2.6216	2.1743	4.0230	2.7878	5.0531		1.7855	2.9831	2.3897	2.4986	3.0659	4.5360	4.1735	3.7915	3.1511	2.6003	6.0213	4.9881	5.2961
H9	2.0850	1.1040	2.6216	2.1743	4.0230	2.7878	5.0531	1.7855		2.3897	2.9831	3.0659	2.4986	4.1735	4.5360	3.7915	2.6003	3.1511	6.0213	5.2961	4.9881
H10	2.0850	2.6216	1.1040	4.0230	2.1743	5.0531	2.7878	2.9831	2.3897		1.7855	4.5360	4.1735	2.4986	3.0659	6.0213	4.9881	5.2961	3.7915	3.1511	2.6003
H11	2.0850	2.6216	1.1040	4.0230	2.1743	5.0531	2.7878	2.3897	2.9831	1.7855		4.1735	4.5360	3.0659	2.4986	6.0213	5.2961	4.9881	3.7915	2.6003	3.1511
H12	2.6141	2.1420	3.9563	1.0960	4.8603	2.1783	6.2853	2.4986	3.0659	4.5360	4.1735		1.7679	4.9995	4.6765	2.5255	3.0917	2.5342	7.0141	6.4716	6.7095
H13	2.6141	2.1420	3.9563	1.0960	4.8603	2.1783	6.2853	3.0659	2.4986	4.1735	4.5360	1.7679		4.6765	4.9995	2.5255	2.5342	3.0917	7.0141	6.7095	6.4716
H14	2.6141	3.9563	2.1420	4.8603	1.0960	6.2853	2.1783	4.5360	4.1735	2.4986	3.0659	4.9995	4.6765		1.7679	7.0141	6.4716	6.7095	2.5255	3.0917	2.5342
H15	2.6141	3.9563	2.1420	4.8603	1.0960	6.2853	2.1783	4.1735	4.5360	3.0659	2.4986	4.6765	4.9995	1.7679		7.0141	6.7095	6.4716	2.5255	2.5342	3.0917
H16	4.5781	3.4907	5.8178	2.1840	6.9763	1.0948	8.3220	3.7915	3.7915	6.0213	6.0213	2.5255	2.5255	7.0141	7.0141		1.7707	1.7707	9.1563	8.5182	8.5182
H17	4.1085	2.8006	5.0776	2.1858	6.4133	1.0961	7.5868	3.1511	2.6003	4.9881	5.2961	3.0917	2.5342	6.4716	6.7095	1.7707		1.7739	8.5182	7.7870	7.5823
H18	4.1085	2.8006	5.0776	2.1858	6.4133	1.0961	7.5868	2.6003	3.1511	5.2961	4.9881	2.5342	3.0917	6.7095	6.4716	1.7707	1.7739		8.5182	7.5823	7.7870
H19	4.5781	5.8178	3.4907	6.9763	2.1840	8.3220	1.0948	6.0213	6.0213	3.7915	3.7915	7.0141	7.0141	2.5255	2.5255	9.1563	8.5182	8.5182		1.7707	1.7707
H20	4.1085	5.0776	2.8006	6.4133	2.1858	7.5868	1.0961	4.9881	5.2961	3.1511	2.6003	6.4716	6.7095	3.0917	2.5342	8.5182	7.7870	7.5823	1.7707		1.7739
H21	4.1085	5.0776	2.8006	6.4133	2.1858	7.5868	1.0961	5.2961	4.9881	2.6003	3.1511	6.7095	6.4716	2.5342	3.0917	8.5182	7.5823	7.7870	1.7707	1.7739

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	108.322	O1	C2	H8	109.910
O1	C2	H9	109.910	O1	C3	C5	108.322
O1	C3	H10	109.910	O1	C3	H11	109.910
C2	O1	C3	111.358	C2	C4	C6	111.683
C2	C4	H12	108.331	C2	C4	H13	108.331
C3	C5	C7	111.683	C3	C5	H14	108.331
C3	C5	H15	108.331	C4	C2	H8	110.385
C4	C2	H9	110.385	C4	C6	H16	110.952
C4	C6	H17	111.017	C4	C6	H18	111.017
C5	C3	H10	110.385	C5	C3	H11	110.385
C5	C7	H19	110.952	C5	C7	H20	111.017
C5	C7	H21	111.017	C6	C4	H12	110.427
C6	C4	H13	110.427	C7	C5	H14	110.427
C7	C5	H15	110.427	H8	C2	H9	107.928
H10	C3	H11	107.928	H12	C4	H13	107.511
H14	C5	H15	107.511	H16	C6	H17	107.841
H16	C6	H18	107.841	H17	C6	H18	108.033
H19	C7	H20	107.841	H19	C7	H21	107.841
H20	C7	H21	108.033

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-57.764390
Energy at 298.15K	-57.780137
HF Energy	-56.782647
Nuclear repulsion energy	186.481983

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	3183	3033	10.25
2	A	3154	3006	61.10
3	A	3131	2984	8.55
4	A	3075	2930	6.54
5	A	3065	2920	11.23
6	A	3054	2910	1.20
7	A	3005	2863	109.94
8	A	1563	1489	2.30
9	A	1546	1473	6.18
10	A	1532	1460	5.62
11	A	1517	1445	0.43
12	A	1468	1398	2.52
13	A	1445	1377	1.51
14	A	1397	1331	0.21
15	A	1325	1263	1.80
16	A	1276	1215	0.06
17	A	1196	1140	5.32
18	A	1159	1104	8.17
19	A	1103	1051	9.65
20	A	958	913	8.21
21	A	926	882	7.19
22	A	918	875	0.27
23	A	756	721	0.53
24	A	483	461	0.03
25	A	335	319	0.36
26	A	275	262	0.40
27	A	162	155	0.07
28	A	113	107	0.05
29	A	42	40	0.00
30	B	3183	3033	49.71
31	B	3155	3006	41.01
32	B	3131	2983	30.72
33	B	3075	2930	91.97
34	B	3065	2920	72.72
35	B	3052	2908	73.74
36	B	2996	2855	11.45
37	B	1548	1475	1.18
38	B	1545	1472	12.02
39	B	1531	1459	12.62
40	B	1517	1445	4.77
41	B	1447	1379	12.99
42	B	1418	1351	31.71
43	B	1389	1324	24.57
44	B	1317	1255	1.38
45	B	1285	1225	5.45
46	B	1200	1143	5.53
47	B	1169	1114	151.48
48	B	1128	1075	16.86
49	B	1035	986	40.84
50	B	942	898	1.12
51	B	896	854	0.31
52	B	788	751	1.31
53	B	502	479	1.60
54	B	322	307	0.36
55	B	230	219	2.28
56	B	165	157	4.98
57	B	80	76	1.59

Unscaled Zero Point Vibrational Energy (zpe) 43135.4 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 41099.4 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/CEP-121G*

A	B	C
0.17563	0.03727	0.03529

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	0.102
C2	0.013	1.184	0.909
C3	-0.013	-1.184	0.909
C4	0.000	2.395	-0.023
C5	0.000	-2.395	-0.023
C6	-1.259	2.444	-0.903
C7	1.259	-2.444	-0.903
H8	-0.874	1.197	1.568
H9	0.913	1.191	1.546
H10	0.874	-1.197	1.568
H11	-0.913	-1.191	1.546
H12	0.899	2.360	-0.650
H13	0.066	3.299	0.597
H14	-0.899	-2.360	-0.650
H15	-0.066	-3.299	0.597
H16	-1.258	3.335	-1.540
H17	-1.314	1.559	-1.542
H18	-2.162	2.473	-0.281
H19	1.258	-3.335	-1.540
H20	1.314	-1.559	-1.542
H21	2.162	-2.473	-0.281

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		1.4328	1.4328	2.3984	2.3984	2.9277	2.9277	2.0844	2.0825	2.0844	2.0825	2.6347	3.3366	2.6347	3.3366	3.9250	2.6194	3.3075	3.9250	2.6194	3.3075
C2	1.4328		2.3686	1.5279	3.6987	2.5474	4.2430	1.1047	1.1033	2.6168	2.6276	2.1440	2.1382	3.9774	4.4947	3.4986	2.8119	2.7943	5.2891	3.9021	4.4060
C3	1.4328	2.3686		3.6987	1.5279	4.2430	2.5474	2.6168	2.6276	1.1047	1.1033	3.9774	4.4947	2.1440	2.1382	5.2891	3.9021	4.4060	3.4986	2.8119	2.7943
C4	2.3984	1.5279	3.6987		4.7903	1.5373	5.0775	2.1745	2.1788	4.0249	4.0193	1.0969	1.0984	4.8794	5.7282	2.1839	2.1753	2.1791	6.0600	4.4353	5.3332
C5	2.3984	3.6987	1.5279	4.7903		5.0775	1.5373	4.0249	4.0193	2.1745	2.1788	4.8794	5.7282	1.0969	1.0984	6.0600	4.4353	5.3332	2.1839	2.1753	2.1791
C6	2.9277	2.5474	4.2430	1.5373	5.0775		5.4994	2.7944	3.5059	4.8905	4.3969	2.1750	2.1770	4.8239	6.0549	1.0954	1.0929	1.0968	6.3363	4.8019	6.0230
C7	2.9277	4.2430	2.5474	5.0775	1.5373	5.4994		4.8905	4.3969	2.7944	3.5059	4.8239	6.0549	2.1750	2.1770	6.3363	4.8019	6.0230	1.0954	1.0929	1.0968
H8	2.0844	1.1047	2.6168	2.1745	4.0249	2.7944	4.8905		1.7870	2.9645	2.3885	3.0680	2.4982	4.1918	4.6702	3.7919	3.1617	2.5897	5.8949	4.6964	5.1097
H9	2.0825	1.1033	2.6276	2.1788	4.0193	3.5059	4.3969	1.7870		2.3885	3.0011	2.4881	2.4623	4.5511	4.6922	4.3406	3.8253	3.8003	5.4892	4.1548	4.2807
H10	2.0844	2.6168	1.1047	4.0249	2.1745	4.8905	2.7944	2.9645	2.3885		1.7870	4.1918	4.6702	3.0680	2.4982	5.8949	4.6964	5.1097	3.7919	3.1617	2.5897
H11	2.0825	2.6276	1.1033	4.0193	2.1788	4.3969	3.5059	2.3885	3.0011	1.7870		4.5511	4.6922	2.4881	2.4623	5.4892	4.1548	4.2807	4.3406	3.8253	3.8003
H12	2.6347	2.1440	3.9774	1.0969	4.8794	2.1750	4.8239	3.0680	2.4881	4.1918	4.5511		1.7702	5.0501	5.8743	2.5296	2.5163	3.0857	5.7752	4.0405	5.0087
H13	3.3366	2.1382	4.4947	1.0984	5.7282	2.1770	6.0549	2.4982	2.4623	4.6702	4.6922	1.7702		5.8743	6.5993	2.5150	3.0835	2.5336	7.0716	5.4534	6.2036
H14	2.6347	3.9774	2.1440	4.8794	1.0969	4.8239	2.1750	4.1918	4.5511	3.0680	2.4881	5.0501	5.8743		1.7702	5.7752	4.0405	5.0087	2.5296	2.5163	3.0857
H15	3.3366	4.4947	2.1382	5.7282	1.0984	6.0549	2.1770	4.6702	4.6922	2.4982	2.4623	5.8743	6.5993	1.7702		7.0716	5.4534	6.2036	2.5150	3.0835	2.5336
H16	3.9250	3.4986	5.2891	2.1839	6.0600	1.0954	6.3363	3.7919	4.3406	5.8949	5.4892	2.5296	2.5150	5.7752	7.0716		1.7768	1.7738	7.1296	5.5293	6.8575
H17	2.6194	2.8119	3.9021	2.1753	4.4353	1.0929	4.8019	3.1617	3.8253	4.6964	4.1548	2.5163	3.0835	4.0405	5.4534	1.7768		1.7736	5.5293	4.0778	5.4712
H18	3.3075	2.7943	4.4060	2.1791	5.3332	1.0968	6.0230	2.5897	3.8003	5.1097	4.2807	3.0857	2.5336	5.0087	6.2036	1.7738	1.7736		6.8575	5.4712	6.5703
H19	3.9250	5.2891	3.4986	6.0600	2.1839	6.3363	1.0954	5.8949	5.4892	3.7919	4.3406	5.7752	7.0716	2.5296	2.5150	7.1296	5.5293	6.8575		1.7768	1.7738
H20	2.6194	3.9021	2.8119	4.4353	2.1753	4.8019	1.0929	4.6964	4.1548	3.1617	3.8253	4.0405	5.4534	2.5163	3.0835	5.5293	4.0778	5.4712	1.7768		1.7736
H21	3.3075	4.4060	2.7943	5.3332	2.1791	6.0230	1.0968	5.1097	4.2807	2.5897	3.8003	5.0087	6.2036	3.0857	2.5336	6.8575	5.4712	6.5703	1.7738	1.7736

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	108.166	O1	C2	H8	109.781
O1	C2	H9	109.721	O1	C3	C5	108.166
O1	C3	H10	109.781	O1	C3	H11	109.721
C2	O1	C3	111.495	C2	C4	C6	112.416
C2	C4	H12	108.423	C2	C4	H13	107.890
C3	C5	C7	112.416	C3	C5	H14	108.423
C3	C5	H15	107.890	C4	C2	H8	110.342
C4	C2	H9	110.768	C4	C6	H16	110.984
C4	C6	H17	110.456	C4	C6	H18	110.520
C5	C3	H10	110.342	C5	C3	H11	110.768
C5	C7	H19	110.984	C5	C7	H20	110.456
C5	C7	H21	110.520	C6	C4	H12	110.197
C6	C4	H13	110.264	C7	C5	H14	110.197
C7	C5	H15	110.264	H8	C2	H9	108.060
H10	C3	H11	108.060	H12	C4	H13	107.492
H14	C5	H15	107.492	H16	C6	H17	108.577
H16	C6	H18	108.019	H17	C6	H18	108.194
H19	C7	H20	108.577	H19	C7	H21	108.019
H20	C7	H21	108.194

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)