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 CISD/6-31G

	hartrees
Energy at 0K	-310.684022
Energy at 298.15K	-310.699731
HF Energy	-310.080085
Nuclear repulsion energy	311.786268

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 CISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	2997	58.96
2	A₁	3138	2943	33.38
3	A₁	3115	2921	30.71
4	A₁	3073	2882	71.12
5	A₁	1639	1537	0.55
6	A₁	1611	1511	9.93
7	A₁	1601	1501	0.00
8	A₁	1538	1442	0.07
9	A₁	1523	1428	3.17
10	A₁	1437	1347	0.94
11	A₁	1235	1158	0.10
12	A₁	1113	1043	2.07
13	A₁	1006	943	13.96
14	A₁	973	913	10.76
15	A₁	445	418	1.28
16	A₁	326	306	0.20
17	A₁	106	99	0.30
18	A₂	3193	2995	0.00
19	A₂	3168	2971	0.00
20	A₂	3101	2908	0.00
21	A₂	1605	1505	0.00
22	A₂	1391	1305	0.00
23	A₂	1343	1259	0.00
24	A₂	1244	1167	0.00
25	A₂	960	900	0.00
26	A₂	813	763	0.00
27	A₂	241	226	0.00
28	A₂	133	125	0.00
29	A₂	71	67	0.00
30	B₁	3194	2995	159.13
31	B₁	3168	2971	0.59
32	B₁	3104	2910	95.88
33	B₁	1605	1505	15.26
34	B₁	1394	1307	0.00
35	B₁	1346	1262	1.46
36	B₁	1269	1190	8.17
37	B₁	971	910	3.50
38	B₁	816	765	2.97
39	B₁	242	227	0.28
40	B₁	158	148	10.37
41	B₁	52	49	0.69
42	B₂	3195	2996	23.19
43	B₂	3137	2942	2.03
44	B₂	3113	2919	45.33
45	B₂	3065	2874	6.44
46	B₂	1626	1525	7.27
47	B₂	1610	1509	0.07
48	B₂	1600	1501	4.96
49	B₂	1526	1431	10.55
50	B₂	1490	1397	31.25
51	B₂	1418	1330	20.88
52	B₂	1200	1125	10.51
53	B₂	1176	1102	190.04
54	B₂	1099	1030	1.67
55	B₂	944	885	1.04
56	B₂	528	495	6.76
57	B₂	264	247	1.61

Unscaled Zero Point Vibrational Energy (zpe) 44321.6 cm^-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 41564.8 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 CISD/6-31G

A	B	C
0.45319	0.02590	0.02520

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

Geometric Data calculated at CISD/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.338
C2	0.000	1.220	-0.437
C3	0.000	-1.220	-0.437
C4	0.000	2.392	0.539
C5	0.000	-2.392	0.539
C6	0.000	3.753	-0.179
C7	0.000	-3.753	-0.179
H8	0.887	1.252	-1.084
H9	-0.887	1.252	-1.084
H10	-0.887	-1.252	-1.084
H11	0.887	-1.252	-1.084
H12	0.878	2.302	1.184
H13	-0.878	2.302	1.184
H14	-0.878	-2.302	1.184
H15	0.878	-2.302	1.184
H16	0.000	4.574	0.542
H17	-0.885	3.866	-0.813
H18	0.885	3.866	-0.813
H19	0.000	-4.574	0.542
H20	0.885	-3.866	-0.813
H21	-0.885	-3.866	-0.813

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		1.4459	1.4459	2.4009	2.4009	3.7888	3.7888	2.0920	2.0920	2.0920	2.0920	2.6051	2.6051	2.6051	2.6051	4.5782	4.1292	4.1292	4.5782	4.1292	4.1292
C2	1.4459		2.4407	1.5252	3.7423	2.5461	4.9804	1.0983	1.0983	2.7049	2.7049	2.1375	2.1375	3.9759	3.9759	3.4934	2.8144	2.8144	5.8762	5.1759	5.1759
C3	1.4459	2.4407		3.7423	1.5252	4.9804	2.5461	2.7049	2.7049	1.0983	1.0983	3.9759	3.9759	2.1375	2.1375	5.8762	5.1759	5.1759	3.4934	2.8144	2.8144
C4	2.4009	1.5252	3.7423		4.7850	1.5385	6.1876	2.1729	2.1729	4.0866	4.0866	1.0932	1.0932	4.8196	4.8196	2.1812	2.1862	2.1862	6.9662	6.4632	6.4632
C5	2.4009	3.7423	1.5252	4.7850		6.1876	1.5385	4.0866	4.0866	2.1729	2.1729	4.8196	4.8196	1.0932	1.0932	6.9662	6.4632	6.4632	2.1812	2.1862	2.1862
C6	3.7888	2.5461	4.9804	1.5385	6.1876		7.5067	2.8044	2.8044	5.1630	5.1630	2.1757	2.1757	6.2689	6.2689	1.0923	1.0941	1.0941	8.3582	7.6963	7.6963
C7	3.7888	4.9804	2.5461	6.1876	1.5385	7.5067		5.1630	5.1630	2.8044	2.8044	6.2689	6.2689	2.1757	2.1757	8.3582	7.6963	7.6963	1.0923	1.0941	1.0941
H8	2.0920	1.0983	2.7049	2.1729	4.0866	2.8044	5.1630		1.7743	3.0684	2.5034	2.4993	3.0598	4.5705	4.2159	3.8036	3.1694	2.6279	6.1128	5.1244	5.4221
H9	2.0920	1.0983	2.7049	2.1729	4.0866	2.8044	5.1630	1.7743		2.5034	3.0684	3.0598	2.4993	4.2159	4.5705	3.8036	2.6279	3.1694	6.1128	5.4221	5.1244
H10	2.0920	2.7049	1.0983	4.0866	2.1729	5.1630	2.8044	3.0684	2.5034		1.7743	4.5705	4.2159	2.4993	3.0598	6.1128	5.1244	5.4221	3.8036	3.1694	2.6279
H11	2.0920	2.7049	1.0983	4.0866	2.1729	5.1630	2.8044	2.5034	3.0684	1.7743		4.2159	4.5705	3.0598	2.4993	6.1128	5.4221	5.1244	3.8036	2.6279	3.1694
H12	2.6051	2.1375	3.9759	1.0932	4.8196	2.1757	6.2689	2.4993	3.0598	4.5705	4.2159		1.7560	4.9281	4.6046	2.5183	3.0883	2.5359	6.9614	6.4830	6.7184
H13	2.6051	2.1375	3.9759	1.0932	4.8196	2.1757	6.2689	3.0598	2.4993	4.2159	4.5705	1.7560		4.6046	4.9281	2.5183	2.5359	3.0883	6.9614	6.7184	6.4830
H14	2.6051	3.9759	2.1375	4.8196	1.0932	6.2689	2.1757	4.5705	4.2159	2.4993	3.0598	4.9281	4.6046		1.7560	6.9614	6.4830	6.7184	2.5183	3.0883	2.5359
H15	2.6051	3.9759	2.1375	4.8196	1.0932	6.2689	2.1757	4.2159	4.5705	3.0598	2.4993	4.6046	4.9281	1.7560		6.9614	6.7184	6.4830	2.5183	2.5359	3.0883
H16	4.5782	3.4934	5.8762	2.1812	6.9662	1.0923	8.3582	3.8036	3.8036	6.1128	6.1128	2.5183	2.5183	6.9614	6.9614		1.7665	1.7665	9.1474	8.5930	8.5930
H17	4.1292	2.8144	5.1759	2.1862	6.4632	1.0941	7.6963	3.1694	2.6279	5.1244	5.4221	3.0883	2.5359	6.4830	6.7184	1.7665		1.7693	8.5930	7.9310	7.7311
H18	4.1292	2.8144	5.1759	2.1862	6.4632	1.0941	7.6963	2.6279	3.1694	5.4221	5.1244	2.5359	3.0883	6.7184	6.4830	1.7665	1.7693		8.5930	7.7311	7.9310
H19	4.5782	5.8762	3.4934	6.9662	2.1812	8.3582	1.0923	6.1128	6.1128	3.8036	3.8036	6.9614	6.9614	2.5183	2.5183	9.1474	8.5930	8.5930		1.7665	1.7665
H20	4.1292	5.1759	2.8144	6.4632	2.1862	7.6963	1.0941	5.1244	5.4221	3.1694	2.6279	6.4830	6.7184	3.0883	2.5359	8.5930	7.9310	7.7311	1.7665		1.7693
H21	4.1292	5.1759	2.8144	6.4632	2.1862	7.6963	1.0941	5.4221	5.1244	2.6279	3.1694	6.7184	6.4830	2.5359	3.0883	8.5930	7.7311	7.9310	1.7665	1.7693

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	107.788	O1	C2	H8	109.872
O1	C2	H9	109.872	O1	C3	C5	107.788
O1	C3	H10	109.872	O1	C3	H11	109.872
C2	O1	C3	115.133	C2	C4	C6	112.417
C2	C4	H12	108.310	C2	C4	H13	108.310
C3	C5	C7	112.417	C3	C5	H14	108.310
C3	C5	H15	108.310	C4	C2	H8	110.785
C4	C2	H9	110.785	C4	C6	H16	110.875
C4	C6	H17	111.160	C4	C6	H18	111.160
C5	C3	H10	110.785	C5	C3	H11	110.785
C5	C7	H19	110.875	C5	C7	H20	111.160
C5	C7	H21	111.160	C6	C4	H12	110.379
C6	C4	H13	110.379	C7	C5	H14	110.379
C7	C5	H15	110.379	H8	C2	H9	107.746
H10	C3	H11	107.746	H12	C4	H13	106.855
H14	C5	H15	106.855	H16	C6	H17	107.793
H16	C6	H18	107.793	H17	C6	H18	107.907
H19	C7	H20	107.793	H19	C7	H21	107.793
H20	C7	H21	107.907

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at CISD/6-31G

	hartrees
Energy at 0K	-310.684840
Energy at 298.15K	-310.700776
HF Energy	-310.080516
Nuclear repulsion energy	322.766835

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 CISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3021	8.47
2	A	3186	2988	74.01
3	A	3161	2965	4.32
4	A	3124	2929	4.47
5	A	3115	2922	19.20
6	A	3105	2912	0.40
7	A	3075	2884	75.70
8	A	1634	1533	0.86
9	A	1614	1513	6.31
10	A	1599	1499	5.81
11	A	1590	1492	0.26
12	A	1534	1438	3.82
13	A	1512	1418	0.63
14	A	1481	1389	0.16
15	A	1388	1302	0.68
16	A	1332	1249	0.10
17	A	1249	1172	2.39
18	A	1205	1130	6.59
19	A	1139	1068	3.68
20	A	996	934	0.03
21	A	967	906	15.54
22	A	937	879	1.76
23	A	794	745	1.14
24	A	495	464	0.02
25	A	347	326	0.57
26	A	272	255	0.69
27	A	164	154	0.12
28	A	116	108	0.04
29	A	46	43	0.00
30	B	3221	3021	50.62
31	B	3186	2988	47.56
32	B	3161	2965	39.64
33	B	3120	2926	60.03
34	B	3116	2922	142.74
35	B	3106	2913	28.11
36	B	3068	2877	3.45
37	B	1620	1519	5.41
38	B	1613	1513	9.39
39	B	1599	1499	7.37
40	B	1590	1492	3.19
41	B	1520	1426	13.24
42	B	1480	1387	1.49
43	B	1468	1376	55.04
44	B	1381	1295	0.44
45	B	1337	1254	5.87
46	B	1253	1175	6.36
47	B	1196	1121	57.41
48	B	1171	1098	81.14
49	B	1082	1014	62.17
50	B	996	934	0.86
51	B	916	859	0.17
52	B	840	787	2.33
53	B	516	484	1.93
54	B	334	313	1.08
55	B	231	216	3.73
56	B	168	158	8.54
57	B	71	67	2.89

Unscaled Zero Point Vibrational Energy (zpe) 44378.0 cm^-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 41617.6 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 CISD/6-31G

A	B	C
0.17238	0.03689	0.03500

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

Geometric Data calculated at CISD/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.145
C2	0.025	1.222	0.920
C3	-0.025	-1.222	0.920
C4	0.000	2.397	-0.053
C5	0.000	-2.397	-0.053
C6	-1.282	2.445	-0.899
C7	1.282	-2.445	-0.899
H8	-0.845	1.253	1.590
H9	0.931	1.246	1.540
H10	0.845	-1.253	1.590
H11	-0.931	-1.246	1.540
H12	0.874	2.318	-0.706
H13	0.108	3.323	0.522
H14	-0.874	-2.318	-0.706
H15	-0.108	-3.323	0.522
H16	-1.261	3.291	-1.592
H17	-1.389	1.526	-1.476
H18	-2.166	2.553	-0.262
H19	1.261	-3.291	-1.592
H20	1.389	-1.526	-1.476
H21	2.166	-2.553	-0.262

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		1.4476	1.4476	2.4047	2.4047	2.9517	2.9517	2.0912	2.0894	2.0912	2.0894	2.6193	3.3465	2.6193	3.3465	3.9286	2.6234	3.3726	3.9286	2.6234	3.3726
C2	1.4476		2.4443	1.5259	3.7472	2.5531	4.2823	1.0984	1.0973	2.6915	2.7182	2.1370	2.1407	3.9982	4.5648	3.4994	2.7990	2.8235	5.3105	3.8923	4.4979
C3	1.4476	2.4443		3.7472	1.5259	4.2823	2.5531	2.6915	2.7182	1.0984	1.0973	3.9982	4.5648	2.1370	2.1407	5.3105	3.8923	4.4979	3.4994	2.7990	2.8235
C4	2.4047	1.5259	3.7472		4.7930	1.5371	5.0795	2.1731	2.1744	4.0906	4.0832	1.0938	1.0961	4.8392	5.7498	2.1811	2.1705	2.1814	6.0251	4.3973	5.4068
C5	2.4047	3.7472	1.5259	4.7930		5.0795	1.5371	4.0906	4.0832	2.1731	2.1744	4.8392	5.7498	1.0938	1.0961	6.0251	4.3973	5.4068	2.1811	2.1705	2.1814
C6	2.9517	2.5531	4.2823	1.5371	5.0795		5.5219	2.7950	3.5051	4.9394	4.4382	2.1690	2.1736	4.7845	6.0559	1.0930	1.0904	1.0946	6.3126	4.8202	6.1056
C7	2.9517	4.2823	2.5531	5.0795	1.5371	5.5219		4.9394	4.4382	2.7950	3.5051	4.7845	6.0559	2.1690	2.1736	6.3126	4.8202	6.1056	1.0930	1.0904	1.0946
H8	2.0912	1.0984	2.6915	2.1731	4.0906	2.7950	4.9394		1.7761	3.0219	2.5009	3.0596	2.5174	4.2456	4.7568	3.8015	3.1261	2.6207	5.9333	4.7021	5.1942
H9	2.0894	1.0973	2.7182	2.1744	4.0832	3.5051	4.4382	1.7761		2.5009	3.1106	2.4890	2.4554	4.5830	4.7955	4.3350	3.8149	3.8137	5.5224	4.1215	4.3825
H10	2.0912	2.6915	1.0984	4.0906	2.1731	4.9394	2.7950	3.0219	2.5009		1.7761	4.2456	4.7568	3.0596	2.5174	5.9333	4.7021	5.1942	3.8015	3.1261	2.6207
H11	2.0894	2.7182	1.0973	4.0832	2.1744	4.4382	3.5051	2.5009	3.1106	1.7761		4.5830	4.7955	2.4890	2.4554	5.5224	4.1215	4.3825	4.3350	3.8149	3.8137
H12	2.6193	2.1370	3.9982	1.0938	4.8392	2.1690	4.7845	3.0596	2.4890	4.2456	4.5830		1.7618	4.9550	5.8565	2.5083	2.5185	3.0812	5.6915	3.9538	5.0591
H13	3.3465	2.1407	4.5648	1.0961	5.7498	2.1736	6.0559	2.5174	2.4554	4.7568	4.7955	1.7618		5.8565	6.6504	2.5185	3.0762	2.5256	7.0386	5.3985	6.2756
H14	2.6193	3.9982	2.1370	4.8392	1.0938	4.7845	2.1690	4.2456	4.5830	3.0596	2.4890	4.9550	5.8565		1.7618	5.6915	3.9538	5.0591	2.5083	2.5185	3.0812
H15	3.3465	4.5648	2.1407	5.7498	1.0961	6.0559	2.1736	4.7568	4.7955	2.5174	2.4554	5.8565	6.6504	1.7618		7.0386	5.3985	6.2756	2.5185	3.0762	2.5256
H16	3.9286	3.4994	5.3105	2.1811	6.0251	1.0930	6.3126	3.8015	4.3350	5.9333	5.5224	2.5083	2.5185	5.6915	7.0386		1.7734	1.7689	7.0483	5.4986	6.9039
H17	2.6234	2.7990	3.8923	2.1705	4.3973	1.0904	4.8202	3.1261	3.8149	4.7021	4.1215	2.5185	3.0762	3.9538	5.3985	1.7734		1.7699	5.4986	4.1263	5.5448
H18	3.3726	2.8235	4.4979	2.1814	5.4068	1.0946	6.1056	2.6207	3.8137	5.1942	4.3825	3.0812	2.5256	5.0591	6.2756	1.7689	1.7699		6.9039	5.5448	6.6961
H19	3.9286	5.3105	3.4994	6.0251	2.1811	6.3126	1.0930	5.9333	5.5224	3.8015	4.3350	5.6915	7.0386	2.5083	2.5185	7.0483	5.4986	6.9039		1.7734	1.7689
H20	2.6234	3.8923	2.7990	4.3973	2.1705	4.8202	1.0904	4.7021	4.1215	3.1261	3.8149	3.9538	5.3985	2.5185	3.0762	5.4986	4.1263	5.5448	1.7734		1.7699
H21	3.3726	4.4979	2.8235	5.4068	2.1814	6.1056	1.0946	5.1942	4.3825	2.6207	3.8137	5.0591	6.2756	3.0812	2.5256	6.9039	5.5448	6.6961	1.7689	1.7699

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	107.906	O1	C2	H8	109.682
O1	C2	H9	109.606	O1	C3	C5	107.906
O1	C3	H10	109.682	O1	C3	H11	109.606
C2	O1	C3	115.183	C2	C4	C6	112.922
C2	C4	H12	108.191	C2	C4	H13	108.342
C3	C5	C7	112.922	C3	C5	H14	108.191
C3	C5	H15	108.342	C4	C2	H8	110.749
C4	C2	H9	110.916	C4	C6	H16	110.921
C4	C6	H17	110.234	C4	C6	H18	110.849
C5	C3	H10	110.749	C5	C3	H11	110.916
C5	C7	H19	110.921	C5	C7	H20	110.234
C5	C7	H21	110.849	C6	C4	H12	109.920
C6	C4	H13	110.144	C7	C5	H14	109.920
C7	C5	H15	110.144	H8	C2	H9	107.977
H10	C3	H11	107.977	H12	C4	H13	107.131
H14	C5	H15	107.131	H16	C6	H17	108.627
H16	C6	H18	107.922	H17	C6	H18	108.196
H19	C7	H20	108.627	H19	C7	H21	107.922
H20	C7	H21	108.196

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CISD/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: CISD/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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