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/6-31G*

	hartrees
Energy at 0K	-311.207967
Energy at 298.15K	-311.223643
HF Energy	-310.212350
Nuclear repulsion energy	315.150348

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3199	3014	34.83
2	A₁	3121	2941	38.04
3	A₁	3105	2926	10.51
4	A₁	3030	2855	75.12
5	A₁	1599	1507	0.38
6	A₁	1573	1482	7.38
7	A₁	1560	1469	0.19
8	A₁	1500	1413	0.50
9	A₁	1474	1389	2.59
10	A₁	1378	1299	1.70
11	A₁	1213	1143	1.54
12	A₁	1108	1044	4.18
13	A₁	1034	974	18.61
14	A₁	956	901	8.85
15	A₁	448	422	0.70
16	A₁	326	308	0.23
17	A₁	107	101	0.20
18	A₂	3194	3009	0.00
19	A₂	3171	2987	0.00
20	A₂	3070	2893	0.00
21	A₂	1567	1477	0.00
22	A₂	1355	1277	0.00
23	A₂	1307	1231	0.00
24	A₂	1219	1148	0.00
25	A₂	928	874	0.00
26	A₂	790	744	0.00
27	A₂	248	233	0.00
28	A₂	142	133	0.00
29	A₂	74	69	0.00
30	B₁	3194	3009	91.45
31	B₁	3171	2987	7.64
32	B₁	3068	2890	101.13
33	B₁	1567	1477	14.90
34	B₁	1358	1279	0.14
35	B₁	1313	1237	2.04
36	B₁	1244	1172	5.26
37	B₁	941	887	3.40
38	B₁	792	747	3.27
39	B₁	251	236	0.37
40	B₁	168	158	5.86
41	B₁	57	54	0.27
42	B₂	3199	3014	15.93
43	B₂	3121	2941	2.34
44	B₂	3105	2926	31.58
45	B₂	3022	2848	10.55
46	B₂	1583	1491	9.65
47	B₂	1571	1480	0.51
48	B₂	1558	1468	2.18
49	B₂	1474	1389	1.67
50	B₂	1455	1371	45.13
51	B₂	1362	1283	16.32
52	B₂	1191	1122	199.81
53	B₂	1166	1099	7.65
54	B₂	1096	1033	0.27
55	B₂	932	878	1.84
56	B₂	526	495	5.67
57	B₂	260	245	0.95

Unscaled Zero Point Vibrational Energy (zpe) 43768.4 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 41238.6 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/6-31G*

A	B	C
0.45178	0.02670	0.02594

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.398
C2	0.000	1.177	-0.396
C3	0.000	-1.177	-0.396
C4	0.000	2.373	0.533
C5	0.000	-2.373	0.533
C6	0.000	3.692	-0.231
C7	0.000	-3.692	-0.231
H8	0.888	1.197	-1.050
H9	-0.888	1.197	-1.050
H10	-0.888	-1.197	-1.050
H11	0.888	-1.197	-1.050
H12	0.879	2.305	1.181
H13	-0.879	2.305	1.181
H14	-0.879	-2.305	1.181
H15	0.879	-2.305	1.181
H16	0.000	4.544	0.454
H17	-0.884	3.778	-0.870
H18	0.884	3.778	-0.870
H19	0.000	-4.544	0.454
H20	0.884	-3.778	-0.870
H21	-0.884	-3.778	-0.870

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		1.4190	1.4190	2.3768	2.3768	3.7455	3.7455	2.0770	2.0770	2.0770	2.0770	2.5886	2.5886	2.5886	2.5886	4.5440	4.0820	4.0820	4.5440	4.0820	4.0820
C2	1.4190		2.3531	1.5143	3.6689	2.5210	4.8716	1.1026	1.1026	2.6167	2.6167	2.1290	2.1290	3.9219	3.9219	3.4725	2.7883	2.7883	5.7829	5.0552	5.0552
C3	1.4190	2.3531		3.6689	1.5143	4.8716	2.5210	2.6167	2.6167	1.1026	1.1026	3.9219	3.9219	2.1290	2.1290	5.7829	5.0552	5.0552	3.4725	2.7883	2.7883
C4	2.3768	1.5143	3.6689		4.7460	1.5246	6.1132	2.1622	2.1622	4.0041	4.0041	1.0945	1.0945	4.8041	4.8041	2.1721	2.1734	2.1734	6.9171	6.3707	6.3707
C5	2.3768	3.6689	1.5143	4.7460		6.1132	1.5246	4.0041	4.0041	2.1622	2.1622	4.8041	4.8041	1.0945	1.0945	6.9171	6.3707	6.3707	2.1721	2.1734	2.1734
C6	3.7455	2.5210	4.8716	1.5246	6.1132		7.3845	2.7722	2.7722	5.0356	5.0356	2.1660	2.1660	6.2240	6.2240	1.0928	1.0941	1.0941	8.2643	7.5495	7.5495
C7	3.7455	4.8716	2.5210	6.1132	1.5246	7.3845		5.0356	5.0356	2.7722	2.7722	6.2240	6.2240	2.1660	2.1660	8.2643	7.5495	7.5495	1.0928	1.0941	1.0941
H8	2.0770	1.1026	2.6167	2.1622	4.0041	2.7722	5.0356		1.7751	2.9796	2.3931	2.4908	3.0538	4.5121	4.1518	3.7749	3.1361	2.5877	5.9997	4.9779	5.2837
H9	2.0770	1.1026	2.6167	2.1622	4.0041	2.7722	5.0356	1.7751		2.3931	2.9796	3.0538	2.4908	4.1518	4.5121	3.7749	2.5877	3.1361	5.9997	5.2837	4.9779
H10	2.0770	2.6167	1.1026	4.0041	2.1622	5.0356	2.7722	2.9796	2.3931		1.7751	4.5121	4.1518	2.4908	3.0538	5.9997	4.9779	5.2837	3.7749	3.1361	2.5877
H11	2.0770	2.6167	1.1026	4.0041	2.1622	5.0356	2.7722	2.3931	2.9796	1.7751		4.1518	4.5121	3.0538	2.4908	5.9997	5.2837	4.9779	3.7749	2.5877	3.1361
H12	2.5886	2.1290	3.9219	1.0945	4.8041	2.1660	6.2240	2.4908	3.0538	4.5121	4.1518		1.7584	4.9344	4.6105	2.5125	3.0799	2.5252	6.9433	6.4198	6.6576
H13	2.5886	2.1290	3.9219	1.0945	4.8041	2.1660	6.2240	3.0538	2.4908	4.1518	4.5121	1.7584		4.6105	4.9344	2.5125	2.5252	3.0799	6.9433	6.6576	6.4198
H14	2.5886	3.9219	2.1290	4.8041	1.0945	6.2240	2.1660	4.5121	4.1518	2.4908	3.0538	4.9344	4.6105		1.7584	6.9433	6.4198	6.6576	2.5125	3.0799	2.5252
H15	2.5886	3.9219	2.1290	4.8041	1.0945	6.2240	2.1660	4.1518	4.5121	3.0538	2.4908	4.6105	4.9344	1.7584		6.9433	6.6576	6.4198	2.5125	2.5252	3.0799
H16	4.5440	3.4725	5.7829	2.1721	6.9171	1.0928	8.2643	3.7749	3.7749	5.9997	5.9997	2.5125	2.5125	6.9433	6.9433		1.7663	1.7663	9.0873	8.4726	8.4726
H17	4.0820	2.7883	5.0552	2.1734	6.3707	1.0941	7.5495	3.1361	2.5877	4.9779	5.2837	3.0799	2.5252	6.4198	6.6576	1.7663		1.7682	8.4726	7.7603	7.5561
H18	4.0820	2.7883	5.0552	2.1734	6.3707	1.0941	7.5495	2.5877	3.1361	5.2837	4.9779	2.5252	3.0799	6.6576	6.4198	1.7663	1.7682		8.4726	7.5561	7.7603
H19	4.5440	5.7829	3.4725	6.9171	2.1721	8.2643	1.0928	5.9997	5.9997	3.7749	3.7749	6.9433	6.9433	2.5125	2.5125	9.0873	8.4726	8.4726		1.7663	1.7663
H20	4.0820	5.0552	2.7883	6.3707	2.1734	7.5495	1.0941	4.9779	5.2837	3.1361	2.5877	6.4198	6.6576	3.0799	2.5252	8.4726	7.7603	7.5561	1.7663		1.7682
H21	4.0820	5.0552	2.7883	6.3707	2.1734	7.5495	1.0941	5.2837	4.9779	2.5877	3.1361	6.6576	6.4198	2.5252	3.0799	8.4726	7.5561	7.7603	1.7663	1.7682

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	108.203	O1	C2	H8	110.278
O1	C2	H9	110.278	O1	C3	C5	108.203
O1	C3	H10	110.278	O1	C3	H11	110.278
C2	O1	C3	112.021	C2	C4	C6	112.111
C2	C4	H12	108.312	C2	C4	H13	108.312
C3	C5	C7	112.111	C3	C5	H14	108.312
C3	C5	H15	108.312	C4	C2	H8	110.439
C4	C2	H9	110.439	C4	C6	H16	111.100
C4	C6	H17	111.131	C4	C6	H18	111.131
C5	C3	H10	110.439	C5	C3	H11	110.439
C5	C7	H19	111.100	C5	C7	H20	111.131
C5	C7	H21	111.131	C6	C4	H12	110.517
C6	C4	H13	110.517	C7	C5	H14	110.517
C7	C5	H15	110.517	H8	C2	H9	107.215
H10	C3	H11	107.215	H12	C4	H13	106.893
H14	C5	H15	106.893	H16	C6	H17	107.748
H16	C6	H18	107.748	H17	C6	H18	107.822
H19	C7	H20	107.748	H19	C7	H21	107.748
H20	C7	H21	107.822

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-311.209982
Energy at 298.15K	-311.225891
HF Energy	-310.212635
Nuclear repulsion energy	326.400186

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3220	3034	4.82
2	A	3192	3007	42.08
3	A	3160	2978	10.59
4	A	3109	2930	4.78
5	A	3107	2928	5.62
6	A	3075	2897	1.54
7	A	3033	2858	83.72
8	A	1595	1503	1.21
9	A	1575	1484	5.48
10	A	1561	1470	6.31
11	A	1546	1456	0.65
12	A	1492	1406	3.34
13	A	1469	1384	1.24
14	A	1425	1342	0.14
15	A	1353	1275	2.04
16	A	1302	1227	0.00
17	A	1221	1151	4.72
18	A	1181	1113	9.37
19	A	1125	1060	6.74
20	A	981	925	5.79
21	A	952	897	9.34
22	A	939	885	0.80
23	A	779	734	0.42
24	A	495	466	0.08
25	A	347	327	0.43
26	A	285	268	0.60
27	A	169	159	0.07
28	A	119	112	0.02
29	A	48	45	0.00
30	B	3220	3034	34.00
31	B	3192	3007	25.76
32	B	3160	2978	25.07
33	B	3109	2930	37.99
34	B	3107	2928	61.78
35	B	3072	2895	91.64
36	B	3025	2850	9.17
37	B	1577	1486	2.65
38	B	1574	1483	11.00
39	B	1560	1470	8.20
40	B	1546	1456	4.59
41	B	1472	1387	12.72
42	B	1441	1357	28.77
43	B	1415	1333	32.56
44	B	1345	1267	1.01
45	B	1311	1235	5.59
46	B	1226	1155	5.55
47	B	1197	1128	140.05
48	B	1151	1084	20.60
49	B	1061	1000	38.75
50	B	968	912	1.21
51	B	917	864	0.25
52	B	812	765	2.81
53	B	515	486	1.27
54	B	334	315	0.70
55	B	241	227	3.00
56	B	173	163	4.70
57	B	79	75	1.50

Unscaled Zero Point Vibrational Energy (zpe) 43827.1 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 41293.9 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 MP2=FULL/6-31G*

A	B	C
0.17742	0.03793	0.03599

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.110
C2	0.021	1.179	0.901
C3	-0.021	-1.179	0.901
C4	0.000	2.371	-0.034
C5	0.000	-2.371	-0.034
C6	-1.260	2.416	-0.889
C7	1.260	-2.416	-0.889
H8	-0.854	1.200	1.571
H9	0.923	1.192	1.535
H10	0.854	-1.200	1.571
H11	-0.923	-1.192	1.535
H12	0.889	2.323	-0.672
H13	0.086	3.284	0.568
H14	-0.889	-2.323	-0.672
H15	-0.086	-3.284	0.568
H16	-1.254	3.282	-1.557
H17	-1.339	1.512	-1.495
H18	-2.153	2.482	-0.260
H19	1.254	-3.282	-1.557
H20	1.339	-1.512	-1.495
H21	2.153	-2.482	-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		1.4198	1.4198	2.3752	2.3752	2.9020	2.9020	2.0749	2.0742	2.0749	2.0742	2.6071	3.3165	2.6071	3.3165	3.8883	2.5798	3.3065	3.8883	2.5798	3.3065
C2	1.4198		2.3582	1.5150	3.6709	2.5252	4.2024	1.1028	1.1018	2.6085	2.6298	2.1296	2.1320	3.9452	4.4763	3.4768	2.7755	2.7882	5.2399	3.8364	4.3926
C3	1.4198	2.3582		3.6709	1.5150	4.2024	2.5252	2.6085	2.6298	1.1028	1.1018	3.9452	4.4763	2.1296	2.1320	5.2399	3.8364	4.3926	3.4768	2.7755	2.7882
C4	2.3752	1.5150	3.6709		4.7417	1.5235	5.0229	2.1623	2.1679	4.0075	4.0011	1.0950	1.0966	4.8195	5.6871	2.1727	2.1603	2.1676	5.9867	4.3592	5.3138
C5	2.3752	3.6709	1.5150	4.7417		5.0229	1.5235	4.0075	4.0011	2.1623	2.1679	4.8195	5.6871	1.0950	1.0966	5.9867	4.3592	5.3138	2.1727	2.1603	2.1676
C6	2.9020	2.5252	4.2024	1.5235	5.0229		5.4487	2.7739	3.4835	4.8579	4.3598	2.1613	2.1652	4.7579	5.9985	1.0933	1.0910	1.0945	6.2626	4.7481	6.0024
C7	2.9020	4.2024	2.5252	5.0229	1.5235	5.4487		4.8579	4.3598	2.7739	3.4835	4.7579	5.9985	2.1613	2.1652	6.2626	4.7481	6.0024	1.0933	1.0910	1.0945
H8	2.0749	1.1028	2.6085	2.1623	4.0075	2.7739	4.8579		1.7774	2.9469	2.3942	3.0543	2.4962	4.1768	4.6588	3.7781	3.1198	2.5850	5.8580	4.6441	5.0949
H9	2.0742	1.1018	2.6298	2.1679	4.0011	3.4835	4.3598	1.7774		2.3942	3.0155	2.4795	2.4511	4.5284	4.6891	4.3195	3.7943	3.7873	5.4482	4.0822	4.2705
H10	2.0749	2.6085	1.1028	4.0075	2.1623	4.8579	2.7739	2.9469	2.3942		1.7774	4.1768	4.6588	3.0543	2.4962	5.8580	4.6441	5.0949	3.7781	3.1198	2.5850
H11	2.0742	2.6298	1.1018	4.0011	2.1679	4.3598	3.4835	2.3942	3.0155	1.7774		4.5284	4.6891	2.4795	2.4511	5.4482	4.0822	4.2705	4.3195	3.7943	3.7873
H12	2.6071	2.1296	3.9452	1.0950	4.8195	2.1613	4.7579	3.0543	2.4795	4.1768	4.5284		1.7618	4.9740	5.8240	2.5083	2.5096	3.0733	5.6855	3.9476	4.9854
H13	3.3165	2.1320	4.4763	1.0966	5.6871	2.1652	5.9985	2.4962	2.4511	4.6588	4.6891	1.7618		5.8240	6.5696	2.5117	3.0702	2.5181	6.9985	5.3684	6.1807
H14	2.6071	3.9452	2.1296	4.8195	1.0950	4.7579	2.1613	4.1768	4.5284	3.0543	2.4795	4.9740	5.8240		1.7618	5.6855	3.9476	4.9854	2.5083	2.5096	3.0733
H15	3.3165	4.4763	2.1320	5.6871	1.0966	5.9985	2.1652	4.6588	4.6891	2.4962	2.4511	5.8240	6.5696	1.7618		6.9985	5.3684	6.1807	2.5117	3.0702	2.5181
H16	3.8883	3.4768	5.2399	2.1727	5.9867	1.0933	6.2626	3.7781	4.3195	5.8580	5.4482	2.5083	2.5117	5.6855	6.9985		1.7730	1.7688	7.0257	5.4499	6.8194
H17	2.5798	2.7755	3.8364	2.1603	4.3592	1.0910	4.7481	3.1198	3.7943	4.6441	4.0822	2.5096	3.0702	3.9476	5.3684	1.7730		1.7688	5.4499	4.0390	5.4469
H18	3.3065	2.7882	4.3926	2.1676	5.3138	1.0945	6.0024	2.5850	3.7873	5.0949	4.2705	3.0733	2.5181	4.9854	6.1807	1.7688	1.7688		6.8194	5.4469	6.5713
H19	3.8883	5.2399	3.4768	5.9867	2.1727	6.2626	1.0933	5.8580	5.4482	3.7781	4.3195	5.6855	6.9985	2.5083	2.5117	7.0257	5.4499	6.8194		1.7730	1.7688
H20	2.5798	3.8364	2.7755	4.3592	2.1603	4.7481	1.0910	4.6441	4.0822	3.1198	3.7943	3.9476	5.3684	2.5096	3.0702	5.4499	4.0390	5.4469	1.7730		1.7688
H21	3.3065	4.3926	2.7882	5.3138	2.1676	6.0024	1.0945	5.0949	4.2705	2.5850	3.7873	4.9854	6.1807	3.0733	2.5181	6.8194	5.4469	6.5713	1.7688	1.7688

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	108.014	O1	C2	H8	110.041
O1	C2	H9	110.046	O1	C3	C5	108.014
O1	C3	H10	110.041	O1	C3	H11	110.046
C2	O1	C3	112.292	C2	C4	C6	112.415
C2	C4	H12	108.283	C2	C4	H13	108.376
C3	C5	C7	112.415	C3	C5	H14	108.283
C3	C5	H15	108.376	C4	C2	H8	110.386
C4	C2	H9	110.896	C4	C6	H16	111.192
C4	C6	H17	110.341	C4	C6	H18	110.713
C5	C3	H10	110.386	C5	C3	H11	110.896
C5	C7	H19	111.192	C5	C7	H20	110.341
C5	C7	H21	110.713	C6	C4	H12	110.182
C6	C4	H13	110.397	C7	C5	H14	110.182
C7	C5	H15	110.397	H8	C2	H9	107.467
H10	C3	H11	107.467	H12	C4	H13	107.009
H14	C5	H15	107.009	H16	C6	H17	108.529
H16	C6	H18	107.898	H17	C6	H18	108.063
H19	C7	H20	108.529	H19	C7	H21	107.898
H20	C7	H21	108.063

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/6-31G*

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: MP2=FULL/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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