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	-311.538625
Energy at 298.15K	-311.554211
HF Energy	-310.294023
Nuclear repulsion energy	315.412400

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	3174	3011	37.51
2	A₁	3100	2940	42.95
3	A₁	3079	2921	15.20
4	A₁	3010	2856	86.01
5	A₁	1558	1478	1.45
6	A₁	1529	1450	7.48
7	A₁	1514	1436	0.02
8	A₁	1477	1401	0.40
9	A₁	1431	1358	2.34
10	A₁	1353	1283	1.51
11	A₁	1199	1137	2.45
12	A₁	1099	1042	7.48
13	A₁	1035	982	16.88
14	A₁	941	892	7.29
15	A₁	440	417	0.66
16	A₁	323	307	0.29
17	A₁	105	99	0.10
18	A₂	3170	3007	0.00
19	A₂	3147	2986	0.00
20	A₂	3050	2893	0.00
21	A₂	1521	1443	0.00
22	A₂	1331	1262	0.00
23	A₂	1287	1220	0.00
24	A₂	1200	1138	0.00
25	A₂	910	863	0.00
26	A₂	783	742	0.00
27	A₂	238	226	0.00
28	A₂	130	124	0.00
29	A₂	64	61	0.00
30	B₁	3170	3007	105.81
31	B₁	3147	2986	2.22
32	B₁	3047	2890	100.78
33	B₁	1521	1443	14.93
34	B₁	1333	1265	1.49
35	B₁	1295	1229	3.36
36	B₁	1224	1161	5.55
37	B₁	924	877	3.39
38	B₁	786	746	2.03
39	B₁	244	232	0.36
40	B₁	154	146	5.15
41	B₁	56	53	0.15
42	B₂	3174	3011	18.80
43	B₂	3099	2940	1.77
44	B₂	3079	2920	35.75
45	B₂	3002	2848	12.15
46	B₂	1539	1460	9.75
47	B₂	1527	1449	1.56
48	B₂	1513	1435	0.86
49	B₂	1435	1361	22.57
50	B₂	1429	1356	24.43
51	B₂	1339	1270	9.49
52	B₂	1191	1130	216.96
53	B₂	1148	1089	4.75
54	B₂	1085	1029	0.70
55	B₂	918	871	1.29
56	B₂	522	495	5.52
57	B₂	252	239	0.76

Unscaled Zero Point Vibrational Energy (zpe) 43173.5 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 40954.4 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
0.44998	0.02675	0.02599

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	0.412
C2	0.000	1.169	-0.380
C3	0.000	-1.169	-0.380
C4	0.000	2.378	0.535
C5	0.000	-2.378	0.535
C6	0.000	3.686	-0.251
C7	0.000	-3.686	-0.251
H8	0.889	1.187	-1.032
H9	-0.889	1.187	-1.032
H10	-0.889	-1.187	-1.032
H11	0.889	-1.187	-1.032
H12	0.881	2.320	1.181
H13	-0.881	2.320	1.181
H14	-0.881	-2.320	1.181
H15	0.881	-2.320	1.181
H16	0.000	4.549	0.419
H17	-0.885	3.759	-0.891
H18	0.885	3.759	-0.891
H19	0.000	-4.549	0.419
H20	0.885	-3.759	-0.891
H21	-0.885	-3.759	-0.891

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		1.4121	1.4121	2.3810	2.3810	3.7456	3.7456	2.0701	2.0701	2.0701	2.0701	2.5981	2.5981	2.5981	2.5981	4.5492	4.0754	4.0754	4.5492	4.0754	4.0754
C2	1.4121		2.3373	1.5163	3.6627	2.5210	4.8567	1.1024	1.1024	2.6009	2.6009	2.1308	2.1308	3.9225	3.9225	3.4738	2.7842	2.7842	5.7735	5.0321	5.0321
C3	1.4121	2.3373		3.6627	1.5163	4.8567	2.5210	2.6009	2.6009	1.1024	1.1024	3.9225	3.9225	2.1308	2.1308	5.7735	5.0321	5.0321	3.4738	2.7842	2.7842
C4	2.3810	1.5163	3.6627		4.7558	1.5263	6.1149	2.1593	2.1593	3.9942	3.9942	1.0943	1.0943	4.8234	4.8234	2.1744	2.1730	2.1730	6.9281	6.3618	6.3618
C5	2.3810	3.6627	1.5163	4.7558		6.1149	1.5263	3.9942	3.9942	2.1593	2.1593	4.8234	4.8234	1.0943	1.0943	6.9281	6.3618	6.3618	2.1744	2.1730	2.1730
C6	3.7456	2.5210	4.8567	1.5263	6.1149		7.3727	2.7652	2.7652	5.0150	5.0150	2.1668	2.1668	6.2374	6.2374	1.0927	1.0942	1.0942	8.2628	7.5246	7.5246
C7	3.7456	4.8567	2.5210	6.1149	1.5263	7.3727		5.0150	5.0150	2.7652	2.7652	6.2374	6.2374	2.1668	2.1668	8.2628	7.5246	7.5246	1.0927	1.0942	1.0942
H8	2.0701	1.1024	2.6009	2.1593	3.9942	2.7652	5.0150		1.7780	2.9661	2.3741	2.4865	3.0520	4.5090	4.1471	3.7683	3.1271	2.5755	5.9834	4.9477	5.2560
H9	2.0701	1.1024	2.6009	2.1593	3.9942	2.7652	5.0150	1.7780		2.3741	2.9661	3.0520	2.4865	4.1471	4.5090	3.7683	2.5755	3.1271	5.9834	5.2560	4.9477
H10	2.0701	2.6009	1.1024	3.9942	2.1593	5.0150	2.7652	2.9661	2.3741		1.7780	4.5090	4.1471	2.4865	3.0520	5.9834	4.9477	5.2560	3.7683	3.1271	2.5755
H11	2.0701	2.6009	1.1024	3.9942	2.1593	5.0150	2.7652	2.3741	2.9661	1.7780		4.1471	4.5090	3.0520	2.4865	5.9834	5.2560	4.9477	3.7683	2.5755	3.1271
H12	2.5981	2.1308	3.9225	1.0943	4.8234	2.1668	6.2374	2.4865	3.0520	4.5090	4.1471		1.7616	4.9632	4.6401	2.5152	3.0792	2.5229	6.9673	6.4223	6.6606
H13	2.5981	2.1308	3.9225	1.0943	4.8234	2.1668	6.2374	3.0520	2.4865	4.1471	4.5090	1.7616		4.6401	4.9632	2.5152	2.5229	3.0792	6.9673	6.6606	6.4223
H14	2.5981	3.9225	2.1308	4.8234	1.0943	6.2374	2.1668	4.5090	4.1471	2.4865	3.0520	4.9632	4.6401		1.7616	6.9673	6.4223	6.6606	2.5152	3.0792	2.5229
H15	2.5981	3.9225	2.1308	4.8234	1.0943	6.2374	2.1668	4.1471	4.5090	3.0520	2.4865	4.6401	4.9632	1.7616		6.9673	6.6606	6.4223	2.5152	2.5229	3.0792
H16	4.5492	3.4738	5.7735	2.1744	6.9281	1.0927	8.2628	3.7683	3.7683	5.9834	5.9834	2.5152	2.5152	6.9673	6.9673		1.7676	1.7676	9.0984	8.4570	8.4570
H17	4.0754	2.7842	5.0321	2.1730	6.3618	1.0942	7.5246	3.1271	2.5755	4.9477	5.2560	3.0792	2.5229	6.4223	6.6606	1.7676		1.7692	8.4570	7.7227	7.5173
H18	4.0754	2.7842	5.0321	2.1730	6.3618	1.0942	7.5246	2.5755	3.1271	5.2560	4.9477	2.5229	3.0792	6.6606	6.4223	1.7676	1.7692		8.4570	7.5173	7.7227
H19	4.5492	5.7735	3.4738	6.9281	2.1744	8.2628	1.0927	5.9834	5.9834	3.7683	3.7683	6.9673	6.9673	2.5152	2.5152	9.0984	8.4570	8.4570		1.7676	1.7676
H20	4.0754	5.0321	2.7842	6.3618	2.1730	7.5246	1.0942	4.9477	5.2560	3.1271	2.5755	6.4223	6.6606	3.0792	2.5229	8.4570	7.7227	7.5173	1.7676		1.7692
H21	4.0754	5.0321	2.7842	6.3618	2.1730	7.5246	1.0942	5.2560	4.9477	2.5755	3.1271	6.6606	6.4223	2.5229	3.0792	8.4570	7.5173	7.7227	1.7676	1.7692

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	108.745	O1	C2	H8	110.217
O1	C2	H9	110.217	O1	C3	C5	108.745
O1	C3	H10	110.217	O1	C3	H11	110.217
C2	O1	C3	111.713	C2	C4	C6	111.899
C2	C4	H12	108.329	C2	C4	H13	108.329
C3	C5	C7	111.899	C3	C5	H14	108.329
C3	C5	H15	108.329	C4	C2	H8	110.081
C4	C2	H9	110.081	C4	C6	H16	111.168
C4	C6	H17	110.964	C4	C6	H18	110.964
C5	C3	H10	110.081	C5	C3	H11	110.081
C5	C7	H19	111.168	C5	C7	H20	110.964
C5	C7	H21	110.964	C6	C4	H12	110.464
C6	C4	H13	110.464	C7	C5	H14	110.464
C7	C5	H15	110.464	H8	C2	H9	107.495
H10	C3	H11	107.495	H12	C4	H13	107.201
H14	C5	H15	107.201	H16	C6	H17	107.855
H16	C6	H18	107.855	H17	C6	H18	107.889
H19	C7	H20	107.855	H19	C7	H21	107.855
H20	C7	H21	107.889

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	-311.540966
Energy at 298.15K	-311.556846
HF Energy	-310.294292
Nuclear repulsion energy	326.639929

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	3192	3028	5.41
2	A	3167	3004	51.04
3	A	3140	2979	8.60
4	A	3089	2930	3.69
5	A	3082	2924	6.05
6	A	3056	2899	2.82
7	A	3013	2858	95.32
8	A	1554	1474	3.27
9	A	1530	1452	4.71
10	A	1515	1437	6.09
11	A	1496	1419	0.91
12	A	1470	1394	2.17
13	A	1431	1357	1.85
14	A	1392	1321	0.01
15	A	1331	1263	2.36
16	A	1293	1226	0.07
17	A	1203	1141	5.67
18	A	1165	1106	9.23
19	A	1116	1059	7.55
20	A	973	923	7.96
21	A	936	888	6.45
22	A	927	880	0.04
23	A	767	728	0.57
24	A	488	463	0.06
25	A	340	323	0.31
26	A	281	266	0.42
27	A	165	156	0.04
28	A	119	113	0.02
29	A	46	44	0.00
30	B	3192	3028	39.88
31	B	3167	3004	26.47
32	B	3140	2979	23.90
33	B	3089	2930	72.24
34	B	3082	2924	45.12
35	B	3053	2897	87.37
36	B	3005	2851	11.13
37	B	1532	1453	5.08
38	B	1529	1451	8.47
39	B	1514	1436	9.80
40	B	1496	1419	4.68
41	B	1432	1358	16.95
42	B	1422	1348	33.94
43	B	1388	1317	10.48
44	B	1323	1255	3.31
45	B	1302	1235	6.50
46	B	1208	1146	33.07
47	B	1190	1129	133.13
48	B	1134	1076	11.61
49	B	1047	993	35.06
50	B	950	902	0.93
51	B	908	861	0.29
52	B	798	757	1.36
53	B	508	482	1.51
54	B	328	311	0.42
55	B	239	227	2.96
56	B	170	162	4.04
57	B	79	75	1.19

Unscaled Zero Point Vibrational Energy (zpe) 43251.3 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 41028.2 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
0.17916	0.03780	0.03605

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	0.097
C2	0.035	1.170	0.889
C3	-0.035	-1.170	0.889
C4	0.000	2.374	-0.034
C5	0.000	-2.374	-0.034
C6	-1.274	2.420	-0.873
C7	1.274	-2.420	-0.873
H8	-0.833	1.192	1.568
H9	0.946	1.180	1.507
H10	0.833	-1.192	1.568
H11	-0.946	-1.180	1.507
H12	0.880	2.337	-0.684
H13	0.085	3.278	0.580
H14	-0.880	-2.337	-0.684
H15	-0.085	-3.278	0.580
H16	-1.286	3.295	-1.528
H17	-1.353	1.523	-1.489
H18	-2.156	2.468	-0.228
H19	1.286	-3.295	-1.528
H20	1.353	-1.523	-1.489
H21	2.156	-2.468	-0.228

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		1.4133	1.4133	2.3774	2.3774	2.9019	2.9019	2.0683	2.0677	2.0683	2.0677	2.6168	3.3141	2.6168	3.3141	3.8929	2.5821	3.2931	3.8929	2.5821	3.2931
C2	1.4133		2.3417	1.5171	3.6624	2.5259	4.1869	1.1028	1.1012	2.5842	2.6211	2.1332	2.1306	3.9516	4.4604	3.4789	2.7761	2.7807	5.2295	3.8268	4.3566
C3	1.4133	2.3417		3.6624	1.5171	4.1869	2.5259	2.5842	2.6211	1.1028	1.1012	3.9516	4.4604	2.1332	2.1306	5.2295	3.8268	4.3566	3.4789	2.7761	2.7807
C4	2.3774	1.5171	3.6624		4.7475	1.5258	5.0307	2.1584	2.1671	3.9969	3.9875	1.0950	1.0960	4.8363	5.6853	2.1758	2.1615	2.1669	6.0020	4.3739	5.3034
C5	2.3774	3.6624	1.5171	4.7475		5.0307	1.5258	3.9969	3.9875	2.1584	2.1671	4.8363	5.6853	1.0950	1.0960	6.0020	4.3739	5.3034	2.1758	2.1615	2.1669
C6	2.9019	2.5259	4.1869	1.5258	5.0307		5.4696	2.7683	3.4832	4.8421	4.3283	2.1637	2.1663	4.7772	5.9991	1.0931	1.0912	1.0948	6.2965	4.7778	6.0060
C7	2.9019	4.1869	2.5259	5.0307	1.5258	5.4696		4.8421	4.3283	2.7683	3.4832	4.7772	5.9991	2.1637	2.1663	6.2965	4.7778	6.0060	1.0931	1.0912	1.0948
H8	2.0683	1.1028	2.5842	2.1584	3.9969	2.7683	4.8421		1.7808	2.9084	2.3753	3.0531	2.4844	4.1867	4.6382	3.7705	3.1187	2.5696	5.8491	4.6365	5.0551
H9	2.0677	1.1012	2.6211	2.1671	3.9875	3.4832	4.3283	1.7808		2.3753	3.0254	2.4790	2.4499	4.5287	4.6686	4.3208	3.7925	3.7807	5.4182	4.0555	4.2164
H10	2.0683	2.5842	1.1028	3.9969	2.1584	4.8421	2.7683	2.9084	2.3753		1.7808	4.1867	4.6382	3.0531	2.4844	5.8491	4.6365	5.0551	3.7705	3.1187	2.5696
H11	2.0677	2.6211	1.1012	3.9875	2.1671	4.3283	3.4832	2.3753	3.0254	1.7808		4.5287	4.6686	2.4790	2.4499	5.4182	4.0555	4.2164	4.3208	3.7925	3.7807
H12	2.6168	2.1332	3.9516	1.0950	4.8363	2.1637	4.7772	3.0531	2.4790	4.1867	4.5287		1.7647	4.9948	5.8358	2.5143	2.5100	3.0735	5.7098	3.9712	4.9923
H13	3.3141	2.1306	4.4604	1.0960	5.6853	2.1663	5.9991	2.4844	2.4499	4.6382	4.6686	1.7647		5.8358	6.5577	2.5144	3.0707	2.5164	7.0064	5.3789	6.1604
H14	2.6168	3.9516	2.1332	4.8363	1.0950	4.7772	2.1637	4.1867	4.5287	3.0531	2.4790	4.9948	5.8358		1.7647	5.7098	3.9712	4.9923	2.5143	2.5100	3.0735
H15	3.3141	4.4604	2.1306	5.6853	1.0960	5.9991	2.1663	4.6382	4.6686	2.4844	2.4499	5.8358	6.5577	1.7647		7.0064	5.3789	6.1604	2.5144	3.0707	2.5164
H16	3.8929	3.4789	5.2295	2.1758	6.0020	1.0931	6.2965	3.7705	4.3208	5.8491	5.4182	2.5143	2.5144	5.7098	7.0064		1.7743	1.7705	7.0746	5.4937	6.8375
H17	2.5821	2.7761	3.8268	2.1615	4.3739	1.0912	4.7778	3.1187	3.7925	4.6365	4.0555	2.5100	3.0707	3.9712	5.3789	1.7743		1.7688	5.4937	4.0747	5.4620
H18	3.2931	2.7807	4.3566	2.1669	5.3034	1.0948	6.0060	2.5696	3.7807	5.0551	4.2164	3.0735	2.5164	4.9923	6.1604	1.7705	1.7688		6.8375	5.4620	6.5541
H19	3.8929	5.2295	3.4789	6.0020	2.1758	6.2965	1.0931	5.8491	5.4182	3.7705	4.3208	5.7098	7.0064	2.5143	2.5144	7.0746	5.4937	6.8375		1.7743	1.7705
H20	2.5821	3.8268	2.7761	4.3739	2.1615	4.7778	1.0912	4.6365	4.0555	3.1187	3.7925	3.9712	5.3789	2.5100	3.0707	5.4937	4.0747	5.4620	1.7743		1.7688
H21	3.2931	4.3566	2.7807	5.3034	2.1669	6.0060	1.0948	5.0551	4.2164	2.5696	3.7807	4.9923	6.1604	3.0735	2.5164	6.8375	5.4620	6.5541	1.7705	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	108.394	O1	C2	H8	109.967
O1	C2	H9	110.020	O1	C3	C5	108.394
O1	C3	H10	109.967	O1	C3	H11	110.020
C2	O1	C3	111.880	C2	C4	C6	112.219
C2	C4	H12	108.423	C2	C4	H13	108.164
C3	C5	C7	112.219	C3	C5	H14	108.423
C3	C5	H15	108.164	C4	C2	H8	109.938
C4	C2	H9	110.720	C4	C6	H16	111.286
C4	C6	H17	110.267	C4	C6	H18	110.478
C5	C3	H10	109.938	C5	C3	H11	110.720
C5	C7	H19	111.286	C5	C7	H20	110.267
C5	C7	H21	110.478	C6	C4	H12	110.212
C6	C4	H13	110.359	C7	C5	H14	110.212
C7	C5	H15	110.359	H8	C2	H9	107.801
H10	C3	H11	107.801	H12	C4	H13	107.308
H14	C5	H15	107.308	H16	C6	H17	108.644
H16	C6	H18	108.040	H17	C6	H18	108.028
H19	C7	H20	108.644	H19	C7	H21	108.040
H20	C7	H21	108.028

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)