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 CID/6-31G*

	hartrees
Energy at 0K	-311.035093
Energy at 298.15K	-311.050931
HF Energy	-310.213966
Nuclear repulsion energy	316.287113

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3253	3005	49.52
2	A₁	3189	2946	40.53
3	A₁	3171	2929	22.49
4	A₁	3119	2881	78.39
5	A₁	1647	1521	0.24
6	A₁	1615	1491	7.38
7	A₁	1600	1478	0.01
8	A₁	1566	1446	0.34
9	A₁	1524	1408	1.62
10	A₁	1432	1323	2.99
11	A₁	1254	1158	4.49
12	A₁	1141	1054	9.94
13	A₁	1083	1000	17.03
14	A₁	981	906	6.42
15	A₁	461	426	0.96
16	A₁	335	310	0.24
17	A₁	110	102	0.18
18	A₂	3248	3001	0.00
19	A₂	3226	2980	0.00
20	A₂	3145	2905	0.00
21	A₂	1605	1483	0.00
22	A₂	1399	1292	0.00
23	A₂	1351	1248	0.00
24	A₂	1260	1164	0.00
25	A₂	951	879	0.00
26	A₂	806	744	0.00
27	A₂	249	230	0.00
28	A₂	143	132	0.00
29	A₂	75	69	0.00
30	B₁	3249	3001	137.96
31	B₁	3226	2980	1.96
32	B₁	3147	2907	103.48
33	B₁	1605	1483	13.66
34	B₁	1403	1296	0.56
35	B₁	1360	1256	3.36
36	B₁	1285	1187	6.09
37	B₁	965	892	3.54
38	B₁	809	747	2.14
39	B₁	253	233	0.46
40	B₁	171	158	6.69
41	B₁	58	54	0.31
42	B₂	3253	3005	21.34
43	B₂	3188	2945	1.88
44	B₂	3170	2929	39.41
45	B₂	3107	2870	8.44
46	B₂	1629	1504	9.68
47	B₂	1613	1490	1.89
48	B₂	1599	1477	1.70
49	B₂	1527	1410	5.46
50	B₂	1516	1401	54.35
51	B₂	1415	1307	21.49
52	B₂	1270	1173	233.90
53	B₂	1200	1108	2.04
54	B₂	1119	1034	0.37
55	B₂	955	882	1.36
56	B₂	542	500	5.32
57	B₂	268	248	0.90

Unscaled Zero Point Vibrational Energy (zpe) 44918.1 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 41490.8 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 CID/6-31G*

A	B	C
0.45926	0.02680	0.02605

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

Geometric Data calculated at CID/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.367
C2	0.000	1.174	-0.402
C3	0.000	-1.174	-0.402
C4	0.000	2.363	0.534
C5	0.000	-2.363	0.534
C6	0.000	3.689	-0.215
C7	0.000	-3.689	-0.215
H8	0.881	1.200	-1.052
H9	-0.881	1.200	-1.052
H10	-0.881	-1.200	-1.052
H11	0.881	-1.200	-1.052
H12	0.874	2.292	1.179
H13	-0.874	2.292	1.179
H14	-0.874	-2.292	1.179
H15	0.874	-2.292	1.179
H16	0.000	4.528	0.477
H17	-0.880	3.784	-0.849
H18	0.880	3.784	-0.849
H19	0.000	-4.528	0.477
H20	0.880	-3.784	-0.849
H21	-0.880	-3.784	-0.849

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		1.4033	1.4033	2.3689	2.3689	3.7345	3.7345	2.0568	2.0568	2.0568	2.0568	2.5842	2.5842	2.5842	2.5842	4.5290	4.0712	4.0712	4.5290	4.0712	4.0712
C2	1.4033		2.3475	1.5135	3.6586	2.5222	4.8664	1.0950	1.0950	2.6143	2.6143	2.1251	2.1251	3.9087	3.9087	3.4674	2.7909	2.7909	5.7689	5.0554	5.0554
C3	1.4033	2.3475		3.6586	1.5135	4.8664	2.5222	2.6143	2.6143	1.0950	1.0950	3.9087	3.9087	2.1251	2.1251	5.7689	5.0554	5.0554	3.4674	2.7909	2.7909
C4	2.3689	1.5135	3.6586		4.7260	1.5226	6.0981	2.1547	2.1547	3.9986	3.9986	1.0886	1.0886	4.7803	4.7803	2.1654	2.1696	2.1696	6.8909	6.3622	6.3622
C5	2.3689	3.6586	1.5135	4.7260		6.0981	1.5226	3.9986	3.9986	2.1547	2.1547	4.7803	4.7803	1.0886	1.0886	6.8909	6.3622	6.3622	2.1654	2.1696	2.1696
C6	3.7345	2.5222	4.8664	1.5226	6.0981		7.3780	2.7697	2.7697	5.0382	5.0382	2.1581	2.1581	6.2034	6.2034	1.0873	1.0889	1.0889	8.2458	7.5517	7.5517
C7	3.7345	4.8664	2.5222	6.0981	1.5226	7.3780		5.0382	5.0382	2.7697	2.7697	6.2034	6.2034	2.1581	2.1581	8.2458	7.5517	7.5517	1.0873	1.0889	1.0889
H8	2.0568	1.0950	2.6143	2.1547	3.9986	2.7697	5.0382		1.7621	2.9779	2.4007	2.4843	3.0415	4.5007	4.1446	3.7665	3.1334	2.5920	5.9938	4.9889	5.2904
H9	2.0568	1.0950	2.6143	2.1547	3.9986	2.7697	5.0382	1.7621		2.4007	2.9779	3.0415	2.4843	4.1446	4.5007	3.7665	2.5920	3.1334	5.9938	5.2904	4.9889
H10	2.0568	2.6143	1.0950	3.9986	2.1547	5.0382	2.7697	2.9779	2.4007		1.7621	4.5007	4.1446	2.4843	3.0415	5.9938	4.9889	5.2904	3.7665	3.1334	2.5920
H11	2.0568	2.6143	1.0950	3.9986	2.1547	5.0382	2.7697	2.4007	2.9779	1.7621		4.1446	4.5007	3.0415	2.4843	5.9938	5.2904	4.9889	3.7665	2.5920	3.1334
H12	2.5842	2.1251	3.9087	1.0886	4.7803	2.1581	6.2034	2.4843	3.0415	4.5007	4.1446		1.7473	4.9062	4.5845	2.5006	3.0686	2.5184	6.9114	6.4064	6.6419
H13	2.5842	2.1251	3.9087	1.0886	4.7803	2.1581	6.2034	3.0415	2.4843	4.1446	4.5007	1.7473		4.5845	4.9062	2.5006	2.5184	3.0686	6.9114	6.6419	6.4064
H14	2.5842	3.9087	2.1251	4.7803	1.0886	6.2034	2.1581	4.5007	4.1446	2.4843	3.0415	4.9062	4.5845		1.7473	6.9114	6.4064	6.6419	2.5006	3.0686	2.5184
H15	2.5842	3.9087	2.1251	4.7803	1.0886	6.2034	2.1581	4.1446	4.5007	3.0415	2.4843	4.5845	4.9062	1.7473		6.9114	6.6419	6.4064	2.5006	2.5184	3.0686
H16	4.5290	3.4674	5.7689	2.1654	6.8909	1.0873	8.2458	3.7665	3.7665	5.9938	5.9938	2.5006	2.5006	6.9114	6.9114		1.7569	1.7569	9.0553	8.4631	8.4631
H17	4.0712	2.7909	5.0554	2.1696	6.3622	1.0889	7.5517	3.1334	2.5920	4.9889	5.2904	3.0686	2.5184	6.4064	6.6419	1.7569		1.7591	8.4631	7.7705	7.5688
H18	4.0712	2.7909	5.0554	2.1696	6.3622	1.0889	7.5517	2.5920	3.1334	5.2904	4.9889	2.5184	3.0686	6.6419	6.4064	1.7569	1.7591		8.4631	7.5688	7.7705
H19	4.5290	5.7689	3.4674	6.8909	2.1654	8.2458	1.0873	5.9938	5.9938	3.7665	3.7665	6.9114	6.9114	2.5006	2.5006	9.0553	8.4631	8.4631		1.7569	1.7569
H20	4.0712	5.0554	2.7909	6.3622	2.1696	7.5517	1.0889	4.9889	5.2904	3.1334	2.5920	6.4064	6.6419	3.0686	2.5184	8.4631	7.7705	7.5688	1.7569		1.7591
H21	4.0712	5.0554	2.7909	6.3622	2.1696	7.5517	1.0889	5.2904	4.9889	2.5920	3.1334	6.6419	6.4064	2.5184	3.0686	8.4631	7.5688	7.7705	1.7569	1.7591

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	108.556	O1	C2	H8	110.214
O1	C2	H9	110.214	O1	C3	C5	108.556
O1	C3	H10	110.214	O1	C3	H11	110.214
C2	O1	C3	113.525	C2	C4	C6	112.354
C2	C4	H12	108.404	C2	C4	H13	108.404
C3	C5	C7	112.354	C3	C5	H14	108.404
C3	C5	H15	108.404	C4	C2	H8	110.361
C4	C2	H9	110.361	C4	C6	H16	111.030
C4	C6	H17	111.274	C4	C6	H18	111.274
C5	C3	H10	110.361	C5	C3	H11	110.361
C5	C7	H19	111.030	C5	C7	H20	111.274
C5	C7	H21	111.274	C6	C4	H12	110.372
C6	C4	H13	110.372	C7	C5	H14	110.372
C7	C5	H15	110.372	H8	C2	H9	107.138
H10	C3	H11	107.138	H12	C4	H13	106.745
H14	C5	H15	106.745	H16	C6	H17	107.667
H16	C6	H18	107.667	H17	C6	H18	107.754
H19	C7	H20	107.667	H19	C7	H21	107.667
H20	C7	H21	107.754

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-311.036184
Energy at 298.15K	-311.052246
HF Energy	-310.214376
Nuclear repulsion energy	327.032877

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	3025	8.99
2	A	3245	2997	60.29
3	A	3219	2973	9.84
4	A	3179	2936	2.17
5	A	3174	2932	13.76
6	A	3150	2910	2.25
7	A	3121	2883	85.98
8	A	1644	1518	0.70
9	A	1614	1491	4.95
10	A	1600	1478	5.79
11	A	1589	1468	0.57
12	A	1556	1437	2.18
13	A	1524	1407	1.60
14	A	1476	1364	0.20
15	A	1397	1290	3.09
16	A	1351	1248	0.03
17	A	1266	1169	9.95
18	A	1225	1132	11.49
19	A	1159	1071	5.79
20	A	1025	946	8.54
21	A	980	905	6.19
22	A	958	885	0.64
23	A	802	741	0.30
24	A	508	470	0.01
25	A	352	326	0.45
26	A	287	265	0.50
27	A	172	159	0.08
28	A	120	110	0.03
29	A	47	44	0.00
30	B	3275	3025	49.21
31	B	3245	2997	38.68
32	B	3219	2973	34.53
33	B	3178	2935	50.42
34	B	3174	2932	88.90
35	B	3151	2911	82.63
36	B	3110	2872	6.56
37	B	1625	1501	4.52
38	B	1613	1489	11.26
39	B	1600	1478	7.02
40	B	1589	1468	2.44
41	B	1524	1407	10.95
42	B	1502	1388	54.06
43	B	1469	1357	25.83
44	B	1389	1283	2.92
45	B	1363	1259	6.49
46	B	1275	1177	124.37
47	B	1261	1165	60.96
48	B	1184	1094	16.47
49	B	1094	1010	24.95
50	B	995	919	1.37
51	B	934	863	0.14
52	B	836	772	1.83
53	B	528	488	1.45
54	B	340	314	0.57
55	B	241	223	2.78
56	B	177	164	5.59
57	B	81	75	1.64

Unscaled Zero Point Vibrational Energy (zpe) 44990.2 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 41557.5 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 CID/6-31G*

A	B	C
0.17851	0.03781	0.03586

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

Geometric Data calculated at CID/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.128
C2	0.018	1.175	0.897
C3	-0.018	-1.175	0.897
C4	0.000	2.367	-0.037
C5	0.000	-2.367	-0.037
C6	-1.259	2.431	-0.890
C7	1.259	-2.431	-0.890
H8	-0.851	1.202	1.563
H9	0.913	1.197	1.527
H10	0.851	-1.202	1.563
H11	-0.913	-1.197	1.527
H12	0.881	2.316	-0.675
H13	0.094	3.273	0.563
H14	-0.881	-2.316	-0.675
H15	-0.094	-3.273	0.563
H16	-1.241	3.298	-1.547
H17	-1.352	1.540	-1.502
H18	-2.148	2.505	-0.265
H19	1.241	-3.298	-1.547
H20	1.352	-1.540	-1.502
H21	2.148	-2.505	-0.265

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		1.4041	1.4041	2.3728	2.3728	2.9211	2.9211	2.0555	2.0545	2.0555	2.0545	2.6053	3.3029	2.6053	3.3029	3.9020	2.6186	3.3232	3.9020	2.6186	3.3232
C2	1.4041		2.3504	1.5142	3.6631	2.5302	4.2115	1.0952	1.0942	2.6047	2.6247	2.1255	2.1255	3.9332	4.4618	3.4739	2.7868	2.7951	5.2419	3.8605	4.4078
C3	1.4041	2.3504		3.6631	1.5142	4.2115	2.5302	2.6047	2.6247	1.0952	1.0942	3.9332	4.4618	2.1255	2.1255	5.2419	3.8605	4.4078	3.4739	2.7868	2.7951
C4	2.3728	1.5142	3.6631		4.7341	1.5221	5.0335	2.1542	2.1557	4.0021	3.9973	1.0891	1.0905	4.8082	5.6725	2.1656	2.1587	2.1647	5.9929	4.3860	5.3293
C5	2.3728	3.6631	1.5142	4.7341		5.0335	1.5221	4.0021	3.9973	2.1542	2.1557	4.8082	5.6725	1.0891	1.0905	5.9929	4.3860	5.3293	2.1656	2.1587	2.1647
C6	2.9211	2.5302	4.2115	1.5221	5.0335		5.4757	2.7739	3.4757	4.8645	4.3729	2.1536	2.1564	4.7676	6.0004	1.0880	1.0857	1.0892	6.2855	4.7915	6.0302
C7	2.9211	4.2115	2.5302	5.0335	1.5221	5.4757		4.8645	4.3729	2.7739	3.4757	4.7676	6.0004	2.1536	2.1564	6.2855	4.7915	6.0302	1.0880	1.0857	1.0892
H8	2.0555	1.0952	2.6047	2.1542	4.0021	2.7739	4.8645		1.7639	2.9444	2.3994	3.0413	2.4864	4.1696	4.6467	3.7710	3.1242	2.5931	5.8563	4.6647	5.1061
H9	2.0545	1.0942	2.6247	2.1557	3.9973	3.4757	4.3729	1.7639		2.3994	3.0103	2.4704	2.4308	4.5175	4.6819	4.3018	3.7975	3.7805	5.4553	4.1055	4.2941
H10	2.0555	2.6047	1.0952	4.0021	2.1542	4.8645	2.7739	2.9444	2.3994		1.7639	4.1696	4.6467	3.0413	2.4864	5.8563	4.6647	5.1061	3.7710	3.1242	2.5931
H11	2.0545	2.6247	1.0942	3.9973	2.1557	4.3729	3.4757	2.3994	3.0103	1.7639		4.5175	4.6819	2.4704	2.4308	5.4553	4.1055	4.2941	4.3018	3.7975	3.7805
H12	2.6053	2.1255	3.9332	1.0891	4.8082	2.1536	4.7676	3.0413	2.4704	4.1696	4.5175		1.7513	4.9566	5.8072	2.4957	2.5046	3.0625	5.6932	3.9717	5.0018
H13	3.3029	2.1255	4.4618	1.0905	5.6725	2.1564	6.0004	2.4864	2.4308	4.6467	4.6819	1.7513		5.8072	6.5484	2.4977	3.0596	2.5108	6.9961	5.3858	6.1876
H14	2.6053	3.9332	2.1255	4.8082	1.0891	4.7676	2.1536	4.1696	4.5175	3.0413	2.4704	4.9566	5.8072		1.7513	5.6932	3.9717	5.0018	2.4957	2.5046	3.0625
H15	3.3029	4.4618	2.1255	5.6725	1.0905	6.0004	2.1564	4.6467	4.6819	2.4864	2.4308	5.8072	6.5484	1.7513		6.9961	5.3858	6.1876	2.4977	3.0596	2.5108
H16	3.9020	3.4739	5.2419	2.1656	5.9929	1.0880	6.2855	3.7710	4.3018	5.8563	5.4553	2.4957	2.4977	5.6932	6.9961		1.7625	1.7592	7.0478	5.4890	6.8415
H17	2.6186	2.7868	3.8605	2.1587	4.3860	1.0857	4.7915	3.1242	3.7975	4.6647	4.1055	2.5046	3.0596	3.9717	5.3858	1.7625		1.7595	5.4890	4.0977	5.4898
H18	3.3232	2.7951	4.4078	2.1647	5.3293	1.0892	6.0302	2.5931	3.7805	5.1061	4.2941	3.0625	2.5108	5.0018	6.1876	1.7592	1.7595		6.8415	5.4898	6.5996
H19	3.9020	5.2419	3.4739	5.9929	2.1656	6.2855	1.0880	5.8563	5.4553	3.7710	4.3018	5.6932	6.9961	2.4957	2.4977	7.0478	5.4890	6.8415		1.7625	1.7592
H20	2.6186	3.8605	2.7868	4.3860	2.1587	4.7915	1.0857	4.6647	4.1055	3.1242	3.7975	3.9717	5.3858	2.5046	3.0596	5.4890	4.0977	5.4898	1.7625		1.7595
H21	3.3232	4.4078	2.7951	5.3293	2.1647	6.0302	1.0892	5.1061	4.2941	2.5931	3.7805	5.0018	6.1876	3.0625	2.5108	6.8415	5.4898	6.5996	1.7592	1.7595

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	108.735	O1	C2	H8	110.043
O1	C2	H9	110.019	O1	C3	C5	108.735
O1	C3	H10	110.043	O1	C3	H11	110.019
C2	O1	C3	113.638	C2	C4	C6	112.883
C2	C4	H12	108.362	C2	C4	H13	108.283
C3	C5	C7	112.883	C3	C5	H14	108.362
C3	C5	H15	108.283	C4	C2	H8	110.259
C4	C2	H9	110.437	C4	C6	H16	111.048
C4	C6	H17	110.633	C4	C6	H18	110.899
C5	C3	H10	110.259	C5	C3	H11	110.437
C5	C7	H19	111.048	C5	C7	H20	110.633
C5	C7	H21	110.899	C6	C4	H12	110.021
C6	C4	H13	110.162	C7	C5	H14	110.021
C7	C5	H15	110.162	H8	C2	H9	107.343
H10	C3	H11	107.343	H12	C4	H13	106.929
H14	C5	H15	106.929	H16	C6	H17	108.350
H16	C6	H18	107.800	H17	C6	H18	107.991
H19	C7	H20	108.350	H19	C7	H21	107.800
H20	C7	H21	107.991

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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