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=FULL/6-311G*

	hartrees
Energy at 0K	-311.431773
Energy at 298.15K	-311.447407
HF Energy	-310.274326
Nuclear repulsion energy	315.440399

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3172	3004	39.40
2	A₁	3099	2935	44.30
3	A₁	3079	2916	15.22
4	A₁	3013	2854	87.32
5	A₁	1573	1490	3.33
6	A₁	1547	1465	10.75
7	A₁	1534	1452	0.10
8	A₁	1486	1408	0.18
9	A₁	1452	1375	4.49
10	A₁	1364	1291	1.48
11	A₁	1203	1139	1.73
12	A₁	1100	1042	6.92
13	A₁	1035	980	18.65
14	A₁	946	896	9.07
15	A₁	447	424	0.64
16	A₁	326	308	0.26
17	A₁	107	101	0.12
18	A₂	3169	3002	0.00
19	A₂	3147	2980	0.00
20	A₂	3054	2892	0.00
21	A₂	1544	1463	0.00
22	A₂	1346	1275	0.00
23	A₂	1298	1229	0.00
24	A₂	1207	1144	0.00
25	A₂	915	867	0.00
26	A₂	778	737	0.00
27	A₂	240	228	0.00
28	A₂	137	130	0.00
29	A₂	69	65	0.00
30	B₁	3169	3002	109.53
31	B₁	3147	2980	2.64
32	B₁	3050	2889	104.54
33	B₁	1544	1463	20.15
34	B₁	1351	1279	1.07
35	B₁	1306	1236	3.00
36	B₁	1230	1165	5.31
37	B₁	931	882	4.05
38	B₁	782	741	3.40
39	B₁	246	233	0.36
40	B₁	161	153	5.57
41	B₁	58	55	0.19
42	B₂	3172	3004	18.29
43	B₂	3099	2935	2.05
44	B₂	3079	2916	37.48
45	B₂	3005	2846	11.56
46	B₂	1558	1475	10.77
47	B₂	1545	1463	1.08
48	B₂	1532	1451	2.48
49	B₂	1452	1375	7.00
50	B₂	1440	1364	42.58
51	B₂	1348	1277	4.83
52	B₂	1189	1126	211.70
53	B₂	1152	1091	8.75
54	B₂	1087	1030	0.48
55	B₂	922	873	2.31
56	B₂	525	497	6.13
57	B₂	258	244	0.96

Unscaled Zero Point Vibrational Energy (zpe) 43362.5 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 41068.6 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 MP2=FULL/6-311G*

A	B	C
0.45147	0.02674	0.02598

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.406
C2	0.000	1.170	-0.385
C3	0.000	-1.170	-0.385
C4	0.000	2.375	0.533
C5	0.000	-2.375	0.533
C6	0.000	3.688	-0.244
C7	0.000	-3.688	-0.244
H8	0.888	1.186	-1.037
H9	-0.888	1.186	-1.037
H10	-0.888	-1.186	-1.037
H11	0.888	-1.186	-1.037
H12	0.879	2.313	1.181
H13	-0.879	2.313	1.181
H14	-0.879	-2.313	1.181
H15	0.879	-2.313	1.181
H16	0.000	4.547	0.431
H17	-0.883	3.769	-0.883
H18	0.883	3.769	-0.883
H19	0.000	-4.547	0.431
H20	0.883	-3.769	-0.883
H21	-0.883	-3.769	-0.883

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		1.4129	1.4129	2.3788	2.3788	3.7450	3.7450	2.0689	2.0689	2.0689	2.0689	2.5926	2.5926	2.5926	2.5926	4.5466	4.0802	4.0802	4.5466	4.0802	4.0802
C2	1.4129		2.3406	1.5153	3.6628	2.5217	4.8604	1.1018	1.1018	2.6016	2.6016	2.1288	2.1288	3.9189	3.9189	3.4734	2.7895	2.7895	5.7748	5.0423	5.0423
C3	1.4129	2.3406		3.6628	1.5153	4.8604	2.5217	2.6016	2.6016	1.1018	1.1018	3.9189	3.9189	2.1288	2.1288	5.7748	5.0423	5.0423	3.4734	2.7895	2.7895
C4	2.3788	1.5153	3.6628		4.7508	1.5256	6.1131	2.1608	2.1608	3.9928	3.9928	1.0938	1.0938	4.8136	4.8136	2.1735	2.1745	2.1745	6.9227	6.3671	6.3671
C5	2.3788	3.6628	1.5153	4.7508		6.1131	1.5256	3.9928	3.9928	2.1608	2.1608	4.8136	4.8136	1.0938	1.0938	6.9227	6.3671	6.3671	2.1735	2.1745	2.1745
C6	3.7450	2.5217	4.8604	1.5256	6.1131		7.3761	2.7705	2.7705	5.0179	5.0179	2.1670	2.1670	6.2300	6.2300	1.0919	1.0932	1.0932	8.2622	7.5363	7.5363
C7	3.7450	4.8604	2.5217	6.1131	1.5256	7.3761		5.0179	5.0179	2.7705	2.7705	6.2300	6.2300	2.1670	2.1670	8.2622	7.5363	7.5363	1.0919	1.0932	1.0932
H8	2.0689	1.1018	2.6016	2.1608	3.9928	2.7705	5.0179		1.7765	2.9642	2.3729	2.4877	3.0517	4.5043	4.1430	3.7727	3.1356	2.5871	5.9842	4.9578	5.2649
H9	2.0689	1.1018	2.6016	2.1608	3.9928	2.7705	5.0179	1.7765		2.3729	2.9642	3.0517	2.4877	4.1430	4.5043	3.7727	2.5871	3.1356	5.9842	5.2649	4.9578
H10	2.0689	2.6016	1.1018	3.9928	2.1608	5.0179	2.7705	2.9642	2.3729		1.7765	4.5043	4.1430	2.4877	3.0517	5.9842	4.9578	5.2649	3.7727	3.1356	2.5871
H11	2.0689	2.6016	1.1018	3.9928	2.1608	5.0179	2.7705	2.3729	2.9642	1.7765		4.1430	4.5043	3.0517	2.4877	5.9842	5.2649	4.9578	3.7727	2.5871	3.1356
H12	2.5926	2.1288	3.9189	1.0938	4.8136	2.1670	6.2300	2.4877	3.0517	4.5043	4.1430		1.7584	4.9484	4.6254	2.5152	3.0803	2.5261	6.9560	6.4224	6.6599
H13	2.5926	2.1288	3.9189	1.0938	4.8136	2.1670	6.2300	3.0517	2.4877	4.1430	4.5043	1.7584		4.6254	4.9484	2.5152	2.5261	3.0803	6.9560	6.6599	6.4224
H14	2.5926	3.9189	2.1288	4.8136	1.0938	6.2300	2.1670	4.5043	4.1430	2.4877	3.0517	4.9484	4.6254		1.7584	6.9560	6.4224	6.6599	2.5152	3.0803	2.5261
H15	2.5926	3.9189	2.1288	4.8136	1.0938	6.2300	2.1670	4.1430	4.5043	3.0517	2.4877	4.6254	4.9484	1.7584		6.9560	6.6599	6.4224	2.5152	2.5261	3.0803
H16	4.5466	3.4734	5.7748	2.1735	6.9227	1.0919	8.2622	3.7727	3.7727	5.9842	5.9842	2.5152	2.5152	6.9560	6.9560		1.7638	1.7638	9.0931	8.4649	8.4649
H17	4.0802	2.7895	5.0423	2.1745	6.3671	1.0932	7.5363	3.1356	2.5871	4.9578	5.2649	3.0803	2.5261	6.4224	6.6599	1.7638		1.7668	8.4649	7.7423	7.5380
H18	4.0802	2.7895	5.0423	2.1745	6.3671	1.0932	7.5363	2.5871	3.1356	5.2649	4.9578	2.5261	3.0803	6.6599	6.4224	1.7638	1.7668		8.4649	7.5380	7.7423
H19	4.5466	5.7748	3.4734	6.9227	2.1735	8.2622	1.0919	5.9842	5.9842	3.7727	3.7727	6.9560	6.9560	2.5152	2.5152	9.0931	8.4649	8.4649		1.7638	1.7638
H20	4.0802	5.0423	2.7895	6.3671	2.1745	7.5363	1.0932	4.9578	5.2649	3.1356	2.5871	6.4224	6.6599	3.0803	2.5261	8.4649	7.7423	7.5380	1.7638		1.7668
H21	4.0802	5.0423	2.7895	6.3671	2.1745	7.5363	1.0932	5.2649	4.9578	2.5871	3.1356	6.6599	6.4224	2.5261	3.0803	8.4649	7.5380	7.7423	1.7638	1.7668

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	108.603	O1	C2	H8	110.097
O1	C2	H9	110.097	O1	C3	C5	108.603
O1	C3	H10	110.097	O1	C3	H11	110.097
C2	O1	C3	111.844	C2	C4	C6	112.043
C2	C4	H12	108.265	C2	C4	H13	108.265
C3	C5	C7	112.043	C3	C5	H14	108.265
C3	C5	H15	108.265	C4	C2	H8	110.302
C4	C2	H9	110.302	C4	C6	H16	111.194
C4	C6	H17	111.194	C4	C6	H18	111.194
C5	C3	H10	110.302	C5	C3	H11	110.302
C5	C7	H19	111.194	C5	C7	H20	111.194
C5	C7	H21	111.194	C6	C4	H12	110.554
C6	C4	H13	110.554	C7	C5	H14	110.554
C7	C5	H15	110.554	H8	C2	H9	107.439
H10	C3	H11	107.439	H12	C4	H13	106.985
H14	C5	H15	106.985	H16	C6	H17	107.636
H16	C6	H18	107.636	H17	C6	H18	107.814
H19	C7	H20	107.636	H19	C7	H21	107.636
H20	C7	H21	107.814

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-311.434029
Energy at 298.15K	-311.449928
HF Energy	-310.274672
Nuclear repulsion energy	326.604823

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3193	3024	6.42
2	A	3165	2998	49.34
3	A	3139	2973	9.39
4	A	3088	2925	4.11
5	A	3083	2920	6.89
6	A	3058	2896	2.22
7	A	3014	2855	97.80
8	A	1571	1488	4.83
9	A	1550	1468	6.78
10	A	1536	1455	6.81
11	A	1520	1439	0.51
12	A	1480	1402	2.48
13	A	1447	1371	2.85
14	A	1405	1331	0.07
15	A	1341	1271	2.87
16	A	1300	1231	0.03
17	A	1210	1146	5.05
18	A	1170	1108	10.54
19	A	1119	1059	8.54
20	A	976	924	7.75
21	A	941	892	7.78
22	A	930	881	0.05
23	A	768	727	0.25
24	A	493	467	0.11
25	A	345	327	0.38
26	A	280	265	0.42
27	A	168	159	0.06
28	A	119	113	0.02
29	A	47	45	0.00
30	B	3193	3024	39.52
31	B	3165	2998	29.97
32	B	3139	2973	25.79
33	B	3088	2924	74.06
34	B	3083	2920	47.35
35	B	3054	2893	88.99
36	B	3006	2847	10.64
37	B	1553	1471	4.65
38	B	1548	1467	11.68
39	B	1535	1454	13.89
40	B	1520	1440	6.79
41	B	1449	1373	18.64
42	B	1426	1351	32.56
43	B	1401	1326	9.91
44	B	1333	1262	3.12
45	B	1310	1240	6.23
46	B	1213	1148	16.05
47	B	1192	1128	145.81
48	B	1139	1079	14.55
49	B	1050	994	38.91
50	B	956	905	1.28
51	B	909	861	0.48
52	B	800	758	2.38
53	B	514	487	1.62
54	B	330	312	0.52
55	B	237	225	2.97
56	B	174	165	4.54
57	B	82	77	1.33

Unscaled Zero Point Vibrational Energy (zpe) 43426.2 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 41129.0 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=FULL/6-311G*

A	B	C
0.17851	0.03786	0.03599

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.103
C2	0.029	1.172	0.893
C3	-0.029	-1.172	0.893
C4	0.000	2.374	-0.029
C5	0.000	-2.374	-0.029
C6	-1.262	2.420	-0.884
C7	1.262	-2.420	-0.884
H8	-0.841	1.190	1.570
H9	0.936	1.181	1.517
H10	0.841	-1.190	1.570
H11	-0.936	-1.181	1.517
H12	0.889	2.342	-0.667
H13	0.078	3.278	0.585
H14	-0.889	-2.342	-0.667
H15	-0.078	-3.278	0.585
H16	-1.270	3.299	-1.533
H17	-1.332	1.530	-1.509
H18	-2.155	2.461	-0.254
H19	1.270	-3.299	-1.533
H20	1.332	-1.530	-1.509
H21	2.155	-2.461	-0.254

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		1.4137	1.4137	2.3780	2.3780	2.9024	2.9024	2.0680	2.0667	2.0680	2.0667	2.6205	3.3146	2.6205	3.3146	3.8952	2.5912	3.2904	3.8952	2.5912	3.2904
C2	1.4137		2.3441	1.5160	3.6641	2.5268	4.1929	1.1023	1.1009	2.5875	2.6184	2.1316	2.1297	3.9526	4.4620	3.4784	2.7845	2.7837	5.2358	3.8431	4.3623
C3	1.4137	2.3441		3.6641	1.5160	4.1929	2.5268	2.5875	2.6184	1.1023	1.1009	3.9526	4.4620	2.1316	2.1297	5.2358	3.8431	4.3623	3.4784	2.7845	2.7837
C4	2.3780	1.5160	3.6641		4.7487	1.5248	5.0311	2.1602	2.1660	3.9964	3.9884	1.0946	1.0957	4.8415	5.6865	2.1745	2.1626	2.1685	6.0053	4.3830	5.2984
C5	2.3780	3.6641	1.5160	4.7487		5.0311	1.5248	3.9964	3.9884	2.1602	2.1660	4.8415	5.6865	1.0946	1.0957	6.0053	4.3830	5.2984	2.1745	2.1626	2.1685
C6	2.9024	2.5268	4.1929	1.5248	5.0311		5.4590	2.7774	3.4832	4.8456	4.3404	2.1628	2.1658	4.7817	6.0028	1.0925	1.0900	1.0939	6.2883	4.7670	5.9914
C7	2.9024	4.1929	2.5268	5.0311	1.5248	5.4590		4.8456	4.3404	2.7774	3.4832	4.7817	6.0028	2.1628	2.1658	6.2883	4.7670	5.9914	1.0925	1.0900	1.0939
H8	2.0680	1.1023	2.5875	2.1602	3.9964	2.7774	4.8456		1.7779	2.9144	2.3737	3.0534	2.4850	4.1815	4.6390	3.7763	3.1370	2.5825	5.8513	4.6480	5.0627
H9	2.0667	1.1009	2.6184	2.1660	3.9884	3.4832	4.3404	1.7779		2.3737	3.0143	2.4741	2.4503	4.5290	4.6673	4.3191	3.7980	3.7856	5.4299	4.0823	4.2288
H10	2.0680	2.5875	1.1023	3.9964	2.1602	4.8456	2.7774	2.9144	2.3737		1.7779	4.1815	4.6390	3.0534	2.4850	5.8513	4.6480	5.0627	3.7763	3.1370	2.5825
H11	2.0667	2.6184	1.1009	3.9884	2.1660	4.3404	3.4832	2.3737	3.0143	1.7779		4.5290	4.6673	2.4741	2.4503	5.4299	4.0823	4.2288	4.3191	3.7980	3.7856
H12	2.6205	2.1316	3.9526	1.0946	4.8415	2.1628	4.7817	3.0534	2.4741	4.1815	4.5290		1.7613	5.0096	5.8387	2.5147	2.5094	3.0739	5.7199	3.9873	4.9839
H13	3.3146	2.1297	4.4620	1.0957	5.6865	2.1658	6.0028	2.4850	2.4503	4.6390	4.6673	1.7613		5.8387	6.5586	2.5105	3.0710	2.5221	7.0121	5.3926	6.1606
H14	2.6205	3.9526	2.1316	4.8415	1.0946	4.7817	2.1628	4.1815	4.5290	3.0534	2.4741	5.0096	5.8387		1.7613	5.7199	3.9873	4.9839	2.5147	2.5094	3.0739
H15	3.3146	4.4620	2.1297	5.6865	1.0957	6.0028	2.1658	4.6390	4.6673	2.4850	2.4503	5.8387	6.5586	1.7613		7.0121	5.3926	6.1606	2.5105	3.0710	2.5221
H16	3.8952	3.4784	5.2358	2.1745	6.0053	1.0925	6.2883	3.7763	4.3191	5.8513	5.4299	2.5147	2.5105	5.7199	7.0121		1.7703	1.7671	7.0704	5.4856	6.8222
H17	2.5912	2.7845	3.8431	2.1626	4.3830	1.0900	4.7670	3.1370	3.7980	4.6480	4.0823	2.5094	3.0710	3.9873	5.3926	1.7703		1.7663	5.4856	4.0571	5.4462
H18	3.2904	2.7837	4.3623	2.1685	5.2984	1.0939	5.9914	2.5825	3.7856	5.0627	4.2288	3.0739	2.5221	4.9839	6.1606	1.7671	1.7663		6.8222	5.4462	6.5420
H19	3.8952	5.2358	3.4784	6.0053	2.1745	6.2883	1.0925	5.8513	5.4299	3.7763	4.3191	5.7199	7.0121	2.5147	2.5105	7.0704	5.4856	6.8222		1.7703	1.7671
H20	2.5912	3.8431	2.7845	4.3830	2.1626	4.7670	1.0900	4.6480	4.0823	3.1370	3.7980	3.9873	5.3926	2.5094	3.0710	5.4856	4.0571	5.4462	1.7703		1.7663
H21	3.2904	4.3623	2.7837	5.2984	2.1685	5.9914	1.0939	5.0627	4.2288	2.5825	3.7856	4.9839	6.1606	3.0739	2.5221	6.8222	5.4462	6.5420	1.7671	1.7663

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	108.474	O1	C2	H8	109.943
O1	C2	H9	109.919	O1	C3	C5	108.474
O1	C3	H10	109.943	O1	C3	H11	109.919
C2	O1	C3	112.002	C2	C4	C6	112.395
C2	C4	H12	108.398	C2	C4	H13	108.185
C3	C5	C7	112.395	C3	C5	H14	108.398
C3	C5	H15	108.185	C4	C2	H8	110.186
C4	C2	H9	110.722	C4	C6	H16	111.289
C4	C6	H17	110.491	C4	C6	H18	110.725
C5	C3	H10	110.186	C5	C3	H11	110.722
C5	C7	H19	111.289	C5	C7	H20	110.491
C5	C7	H21	110.725	C6	C4	H12	110.231
C6	C4	H13	110.404	C7	C5	H14	110.231
C7	C5	H15	110.404	H8	C2	H9	107.596
H10	C3	H11	107.596	H12	C4	H13	107.050
H14	C5	H15	107.050	H16	C6	H17	108.416
H16	C6	H18	107.845	H17	C6	H18	107.959
H19	C7	H20	108.416	H19	C7	H21	107.845
H20	C7	H21	107.959

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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