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 QCISD/6-31G*

	hartrees
Energy at 0K	-311.259202
Energy at 298.15K	-311.274823
HF Energy	-310.211721
Nuclear repulsion energy	314.243324

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	2992	46.02
2	A₁	3076	2929	41.30
3	A₁	3061	2915	18.31
4	A₁	2998	2855	76.85
5	A₁	1590	1514	0.19
6	A₁	1560	1486	6.78
7	A₁	1546	1473	0.02
8	A₁	1501	1429	0.52
9	A₁	1468	1398	1.85
10	A₁	1376	1311	2.03
11	A₁	1209	1151	2.33
12	A₁	1102	1050	5.86
13	A₁	1036	987	17.45
14	A₁	950	904	7.07
15	A₁	448	427	0.81
16	A₁	325	310	0.24
17	A₁	107	102	0.18
18	A₂	3135	2986	0.00
19	A₂	3113	2964	0.00
20	A₂	3023	2879	0.00
21	A₂	1551	1477	0.00
22	A₂	1346	1281	0.00
23	A₂	1299	1237	0.00
24	A₂	1213	1155	0.00
25	A₂	921	877	0.00
26	A₂	782	744	0.00
27	A₂	242	230	0.00
28	A₂	138	131	0.00
29	A₂	72	68	0.00
30	B₁	3136	2986	125.52
31	B₁	3113	2964	4.70
32	B₁	3023	2879	102.91
33	B₁	1551	1477	13.27
34	B₁	1349	1285	0.20
35	B₁	1307	1244	2.32
36	B₁	1240	1181	5.48
37	B₁	935	890	3.23
38	B₁	785	747	2.26
39	B₁	245	233	0.40
40	B₁	165	157	6.07
41	B₁	56	54	0.26
42	B₂	3142	2992	21.46
43	B₂	3075	2929	1.78
44	B₂	3061	2915	36.65
45	B₂	2987	2844	9.50
46	B₂	1573	1498	9.15
47	B₂	1558	1484	0.67
48	B₂	1546	1472	2.48
49	B₂	1468	1398	0.01
50	B₂	1455	1385	49.46
51	B₂	1358	1293	21.54
52	B₂	1199	1142	201.16
53	B₂	1159	1104	3.72
54	B₂	1087	1035	0.50
55	B₂	925	880	1.18
56	B₂	524	499	5.45
57	B₂	260	247	0.92

Unscaled Zero Point Vibrational Energy (zpe) 43302.4 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 41236.9 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 QCISD/6-31G*

A	B	C
0.45039	0.02653	0.02578

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

Geometric Data calculated at QCISD/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	1.179	-0.399
C3	0.000	-1.179	-0.399
C4	0.000	2.379	0.534
C5	0.000	-2.379	0.534
C6	0.000	3.706	-0.227
C7	0.000	-3.706	-0.227
H8	0.890	1.201	-1.055
H9	-0.890	1.201	-1.055
H10	-0.890	-1.201	-1.055
H11	0.890	-1.201	-1.055
H12	0.881	2.310	1.186
H13	-0.881	2.310	1.186
H14	-0.881	-2.310	1.186
H15	0.881	-2.310	1.186
H16	0.000	4.557	0.465
H17	-0.887	3.796	-0.868
H18	0.887	3.796	-0.868
H19	0.000	-4.557	0.465
H20	0.887	-3.796	-0.868
H21	-0.887	-3.796	-0.868

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		1.4195	1.4195	2.3830	2.3830	3.7566	3.7566	2.0794	2.0794	2.0794	2.0794	2.5967	2.5967	2.5967	2.5967	4.5572	4.0958	4.0958	4.5572	4.0958	4.0958
C2	1.4195		2.3588	1.5198	3.6785	2.5320	4.8880	1.1055	1.1055	2.6245	2.6245	2.1369	2.1369	3.9321	3.9321	3.4860	2.8018	2.8018	5.8007	5.0750	5.0750
C3	1.4195	2.3588		3.6785	1.5198	4.8880	2.5320	2.6245	2.6245	1.1055	1.1055	3.9321	3.9321	2.1369	2.1369	5.8007	5.0750	5.0750	3.4860	2.8018	2.8018
C4	2.3830	1.5198	3.6785		4.7573	1.5296	6.1316	2.1691	2.1691	4.0164	4.0164	1.0982	1.0982	4.8146	4.8146	2.1790	2.1816	2.1816	6.9355	6.3931	6.3931
C5	2.3830	3.6785	1.5198	4.7573		6.1316	1.5296	4.0164	4.0164	2.1691	2.1691	4.8146	4.8146	1.0982	1.0982	6.9355	6.3931	6.3931	2.1790	2.1816	2.1816
C6	3.7566	2.5320	4.8880	1.5296	6.1316		7.4111	2.7840	2.7840	5.0549	5.0549	2.1726	2.1726	6.2412	6.2412	1.0965	1.0981	1.0981	8.2910	7.5805	7.5805
C7	3.7566	4.8880	2.5320	6.1316	1.5296	7.4111		5.0549	5.0549	2.7840	2.7840	6.2412	6.2412	2.1726	2.1726	8.2910	7.5805	7.5805	1.0965	1.0981	1.0981
H8	2.0794	1.1055	2.6245	2.1691	4.0164	2.7840	5.0549		1.7791	2.9892	2.4020	2.5001	3.0638	4.5257	4.1648	3.7897	3.1501	2.6013	6.0210	5.0001	5.3063
H9	2.0794	1.1055	2.6245	2.1691	4.0164	2.7840	5.0549	1.7791		2.4020	2.9892	3.0638	2.5001	4.1648	4.5257	3.7897	2.6013	3.1501	6.0210	5.3063	5.0001
H10	2.0794	2.6245	1.1055	4.0164	2.1691	5.0549	2.7840	2.9892	2.4020		1.7791	4.5257	4.1648	2.5001	3.0638	6.0210	5.0001	5.3063	3.7897	3.1501	2.6013
H11	2.0794	2.6245	1.1055	4.0164	2.1691	5.0549	2.7840	2.4020	2.9892	1.7791		4.1648	4.5257	3.0638	2.5001	6.0210	5.3063	5.0001	3.7897	2.6013	3.1501
H12	2.5967	2.1369	3.9321	1.0982	4.8146	2.1726	6.2412	2.5001	3.0638	4.5257	4.1648		1.7628	4.9440	4.6191	2.5190	3.0905	2.5345	6.9599	6.4411	6.6794
H13	2.5967	2.1369	3.9321	1.0982	4.8146	2.1726	6.2412	3.0638	2.5001	4.1648	4.5257	1.7628		4.6191	4.9440	2.5190	2.5345	3.0905	6.9599	6.6794	6.4411
H14	2.5967	3.9321	2.1369	4.8146	1.0982	6.2412	2.1726	4.5257	4.1648	2.5001	3.0638	4.9440	4.6191		1.7628	6.9599	6.4411	6.6794	2.5190	3.0905	2.5345
H15	2.5967	3.9321	2.1369	4.8146	1.0982	6.2412	2.1726	4.1648	4.5257	3.0638	2.5001	4.6191	4.9440	1.7628		6.9599	6.6794	6.4411	2.5190	2.5345	3.0905
H16	4.5572	3.4860	5.8007	2.1790	6.9355	1.0965	8.2910	3.7897	3.7897	6.0210	6.0210	2.5190	2.5190	6.9599	6.9599		1.7724	1.7724	9.1131	8.5041	8.5041
H17	4.0958	2.8018	5.0750	2.1816	6.3931	1.0981	7.5805	3.1501	2.6013	5.0001	5.3063	3.0905	2.5345	6.4411	6.6794	1.7724		1.7741	8.5041	7.7956	7.5911
H18	4.0958	2.8018	5.0750	2.1816	6.3931	1.0981	7.5805	2.6013	3.1501	5.3063	5.0001	2.5345	3.0905	6.6794	6.4411	1.7724	1.7741		8.5041	7.5911	7.7956
H19	4.5572	5.8007	3.4860	6.9355	2.1790	8.2910	1.0965	6.0210	6.0210	3.7897	3.7897	6.9599	6.9599	2.5190	2.5190	9.1131	8.5041	8.5041		1.7724	1.7724
H20	4.0958	5.0750	2.8018	6.3931	2.1816	7.5805	1.0981	5.0001	5.3063	3.1501	2.6013	6.4411	6.6794	3.0905	2.5345	8.5041	7.7956	7.5911	1.7724		1.7741
H21	4.0958	5.0750	2.8018	6.3931	2.1816	7.5805	1.0981	5.3063	5.0001	2.6013	3.1501	6.6794	6.4411	2.5345	3.0905	8.5041	7.5911	7.7956	1.7724	1.7741

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	108.289	O1	C2	H8	110.268
O1	C2	H9	110.268	O1	C3	C5	108.289
O1	C3	H10	110.268	O1	C3	H11	110.268
C2	O1	C3	112.380	C2	C4	C6	112.271
C2	C4	H12	108.344	C2	C4	H13	108.344
C3	C5	C7	112.271	C3	C5	H14	108.344
C3	C5	H15	108.344	C4	C2	H8	110.431
C4	C2	H9	110.431	C4	C6	H16	111.078
C4	C6	H17	111.188	C4	C6	H18	111.188
C5	C3	H10	110.431	C5	C3	H11	110.431
C5	C7	H19	111.078	C5	C7	H20	111.188
C5	C7	H21	111.188	C6	C4	H12	110.465
C6	C4	H13	110.465	C7	C5	H14	110.465
C7	C5	H15	110.465	H8	C2	H9	107.161
H10	C3	H11	107.161	H12	C4	H13	106.762
H14	C5	H15	106.762	H16	C6	H17	107.728
H16	C6	H18	107.728	H17	C6	H18	107.764
H19	C7	H20	107.728	H19	C7	H21	107.728
H20	C7	H21	107.764

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-311.260756
Energy at 298.15K	-311.276605
HF Energy	-310.212115
Nuclear repulsion energy	325.182813

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3013	7.55
2	A	3134	2984	55.87
3	A	3105	2957	11.46
4	A	3066	2920	0.39
5	A	3062	2916	12.59
6	A	3029	2885	3.37
7	A	3000	2857	83.06
8	A	1586	1510	0.70
9	A	1560	1485	4.81
10	A	1546	1472	5.99
11	A	1536	1462	0.57
12	A	1491	1420	2.53
13	A	1465	1395	1.48
14	A	1421	1353	0.24
15	A	1345	1281	2.18
16	A	1295	1233	0.00
17	A	1218	1160	6.39
18	A	1178	1121	9.50
19	A	1121	1067	5.87
20	A	981	934	7.29
21	A	946	901	7.06
22	A	930	886	0.55
23	A	774	737	0.42
24	A	493	470	0.04
25	A	345	328	0.43
26	A	279	266	0.52
27	A	166	158	0.07
28	A	117	112	0.02
29	A	46	44	0.00
30	B	3164	3013	46.67
31	B	3134	2984	34.16
32	B	3105	2957	33.47
33	B	3066	2919	30.31
34	B	3062	2916	89.37
35	B	3028	2884	92.75
36	B	2990	2847	8.20
37	B	1568	1493	4.55
38	B	1559	1484	10.62
39	B	1545	1472	6.37
40	B	1536	1462	2.76
41	B	1466	1396	10.99
42	B	1439	1371	35.97
43	B	1412	1344	34.14
44	B	1337	1273	1.20
45	B	1307	1244	5.67
46	B	1222	1164	11.78
47	B	1202	1145	139.40
48	B	1144	1090	17.54
49	B	1056	1006	32.80
50	B	961	915	1.15
51	B	908	864	0.14
52	B	807	769	1.82
53	B	512	488	1.41
54	B	330	314	0.64
55	B	236	224	2.86
56	B	170	162	4.91
57	B	78	74	1.52

Unscaled Zero Point Vibrational Energy (zpe) 43369.4 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 41300.7 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 QCISD/6-31G*

A	B	C
0.17659	0.03753	0.03562

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.114
C2	0.022	1.182	0.902
C3	-0.022	-1.182	0.902
C4	0.000	2.380	-0.034
C5	0.000	-2.380	-0.034
C6	-1.265	2.435	-0.892
C7	1.265	-2.435	-0.892
H8	-0.854	1.204	1.576
H9	0.927	1.197	1.536
H10	0.854	-1.204	1.576
H11	-0.927	-1.197	1.536
H12	0.890	2.333	-0.676
H13	0.090	3.293	0.572
H14	-0.890	-2.333	-0.676
H15	-0.090	-3.293	0.572
H16	-1.255	3.309	-1.555
H17	-1.350	1.533	-1.507
H18	-2.161	2.501	-0.260
H19	1.255	-3.309	-1.555
H20	1.350	-1.533	-1.507
H21	2.161	-2.501	-0.260

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		1.4203	1.4203	2.3842	2.3842	2.9222	2.9222	2.0773	2.0766	2.0773	2.0766	2.6191	3.3262	2.6191	3.3262	3.9125	2.6079	3.3264	3.9125	2.6079	3.3264
C2	1.4203		2.3635	1.5205	3.6822	2.5385	4.2236	1.1056	1.1046	2.6144	2.6381	2.1379	2.1385	3.9592	4.4884	3.4916	2.7946	2.8033	5.2648	3.8648	4.4144
C3	1.4203	2.3635		3.6822	1.5205	4.2236	2.5385	2.6144	2.6381	1.1056	1.1046	3.9592	4.4884	2.1379	2.1385	5.2648	3.8648	4.4144	3.4916	2.7946	2.8033
C4	2.3842	1.5205	3.6822		4.7592	1.5291	5.0510	2.1690	2.1727	4.0201	4.0143	1.0987	1.1001	4.8387	5.7059	2.1796	2.1698	2.1763	6.0203	4.3934	5.3423
C5	2.3842	3.6822	1.5205	4.7592		5.0510	1.5291	4.0201	4.0143	2.1690	2.1727	4.8387	5.7059	1.0987	1.1001	6.0203	4.3934	5.3423	2.1796	2.1698	2.1763
C6	2.9222	2.5385	4.2236	1.5291	5.0510		5.4871	2.7883	3.4966	4.8802	4.3813	2.1678	2.1712	4.7872	6.0277	1.0971	1.0948	1.0985	6.3067	4.7915	6.0410
C7	2.9222	4.2236	2.5385	5.0510	1.5291	5.4871		4.8802	4.3813	2.7883	3.4966	4.7872	6.0277	2.1678	2.1712	6.3067	4.7915	6.0410	1.0971	1.0948	1.0985
H8	2.0773	1.1056	2.6144	2.1690	4.0201	2.7883	4.8802		1.7813	2.9516	2.4021	3.0644	2.5032	4.1931	4.6706	3.7940	3.1401	2.6008	5.8831	4.6747	5.1173
H9	2.0766	1.1046	2.6381	2.1727	4.0143	3.4966	4.3813	1.7813		2.4021	3.0279	2.4867	2.4543	4.5448	4.7038	4.3322	3.8149	3.8027	5.4736	4.1099	4.2923
H10	2.0773	2.6144	1.1056	4.0201	2.1690	4.8802	2.7883	2.9516	2.4021		1.7813	4.1931	4.6706	3.0644	2.5032	5.8831	4.6747	5.1173	3.7940	3.1401	2.6008
H11	2.0766	2.6381	1.1046	4.0143	2.1727	4.3813	3.4966	2.4021	3.0279	1.7813		4.5448	4.7038	2.4867	2.4543	5.4736	4.1099	4.2923	4.3322	3.8149	3.8027
H12	2.6191	2.1379	3.9592	1.0987	4.8387	2.1678	4.7872	3.0644	2.4867	4.1931	4.5448		1.7667	4.9939	5.8458	2.5148	2.5192	3.0840	5.7213	3.9811	5.0154
H13	3.3262	2.1385	4.4884	1.1001	5.7059	2.1712	6.0277	2.5032	2.4543	4.6706	4.7038	1.7667		5.8458	6.5892	2.5162	3.0810	2.5273	7.0333	5.4042	6.2093
H14	2.6191	3.9592	2.1379	4.8387	1.0987	4.7872	2.1678	4.1931	4.5448	3.0644	2.4867	4.9939	5.8458		1.7667	5.7213	3.9811	5.0154	2.5148	2.5192	3.0840
H15	3.3262	4.4884	2.1385	5.7059	1.1001	6.0277	2.1712	4.6706	4.7038	2.5032	2.4543	5.8458	6.5892	1.7667		7.0333	5.4042	6.2093	2.5162	3.0810	2.5273
H16	3.9125	3.4916	5.2648	2.1796	6.0203	1.0971	6.3067	3.7940	4.3322	5.8831	5.4736	2.5148	2.5162	5.7213	7.0333		1.7787	1.7747	7.0773	5.4982	6.8625
H17	2.6079	2.7946	3.8648	2.1698	4.3934	1.0948	4.7915	3.1401	3.8149	4.6747	4.1099	2.5192	3.0810	3.9811	5.4042	1.7787		1.7745	5.4982	4.0854	5.4913
H18	3.3264	2.8033	4.4144	2.1763	5.3423	1.0985	6.0410	2.6008	3.8027	5.1173	4.2923	3.0840	2.5273	5.0154	6.2093	1.7747	1.7745		6.8625	5.4913	6.6105
H19	3.9125	5.2648	3.4916	6.0203	2.1796	6.3067	1.0971	5.8831	5.4736	3.7940	4.3322	5.7213	7.0333	2.5148	2.5162	7.0773	5.4982	6.8625		1.7787	1.7747
H20	2.6079	3.8648	2.7946	4.3934	2.1698	4.7915	1.0948	4.6747	4.1099	3.1401	3.8149	3.9811	5.4042	2.5192	3.0810	5.4982	4.0854	5.4913	1.7787		1.7745
H21	3.3264	4.4144	2.8033	5.3423	2.1763	6.0410	1.0985	5.1173	4.2923	2.6008	3.8027	5.0154	6.2093	3.0840	2.5273	6.8625	5.4913	6.6105	1.7747	1.7745

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	108.283	O1	C2	H8	110.027
O1	C2	H9	110.036	O1	C3	C5	108.283
O1	C3	H10	110.027	O1	C3	H11	110.036
C2	O1	C3	112.613	C2	C4	C6	112.694
C2	C4	H12	108.342	C2	C4	H13	108.313
C3	C5	C7	112.694	C3	C5	H14	108.342
C3	C5	H15	108.313	C4	C2	H8	110.368
C4	C2	H9	110.724	C4	C6	H16	111.120
C4	C6	H17	110.482	C4	C6	H18	110.776
C5	C3	H10	110.368	C5	C3	H11	110.724
C5	C7	H19	111.120	C5	C7	H20	110.482
C5	C7	H21	110.776	C6	C4	H12	110.094
C6	C4	H13	110.277	C7	C5	H14	110.094
C7	C5	H15	110.277	H8	C2	H9	107.407
H10	C3	H11	107.407	H12	C4	H13	106.927
H14	C5	H15	106.927	H16	C6	H17	108.482
H16	C6	H18	107.865	H17	C6	H18	108.006
H19	C7	H20	108.482	H19	C7	H21	107.865
H20	C7	H21	108.006

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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