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 MP2/6-31+G**

	hartrees
Energy at 0K	-311.304804
Energy at 298.15K	-311.320357
HF Energy	-310.239425
Nuclear repulsion energy	314.834427

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 MP2/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	3022	39.05
2	A₁	3133	2947	44.03
3	A₁	3114	2929	17.82
4	A₁	3048	2867	94.28
5	A₁	1574	1481	0.68
6	A₁	1551	1459	7.68
7	A₁	1538	1447	0.17
8	A₁	1482	1394	0.04
9	A₁	1457	1370	2.38
10	A₁	1365	1284	1.30
11	A₁	1202	1130	1.76
12	A₁	1099	1034	5.66
13	A₁	1019	958	20.41
14	A₁	947	891	7.22
15	A₁	441	415	0.97
16	A₁	323	304	0.50
17	A₁	106	100	0.18
18	A₂	3208	3018	0.00
19	A₂	3186	2997	0.00
20	A₂	3094	2911	0.00
21	A₂	1545	1453	0.00
22	A₂	1336	1256	0.00
23	A₂	1288	1211	0.00
24	A₂	1199	1128	0.00
25	A₂	916	862	0.00
26	A₂	781	735	0.00
27	A₂	239	225	0.00
28	A₂	127	119	0.00
29	A₂	62	58	0.00
30	B₁	3209	3018	106.27
31	B₁	3186	2997	4.57
32	B₁	3090	2907	93.70
33	B₁	1545	1453	15.61
34	B₁	1340	1260	0.52
35	B₁	1296	1219	1.66
36	B₁	1225	1152	7.09
37	B₁	929	873	2.51
38	B₁	784	737	1.30
39	B₁	243	228	0.41
40	B₁	149	140	7.05
41	B₁	55	51	0.26
42	B₂	3213	3022	19.70
43	B₂	3133	2947	1.22
44	B₂	3114	2929	43.01
45	B₂	3041	2860	11.98
46	B₂	1560	1467	8.69
47	B₂	1550	1458	1.17
48	B₂	1538	1446	1.41
49	B₂	1456	1370	2.13
50	B₂	1439	1354	39.17
51	B₂	1350	1270	15.96
52	B₂	1173	1104	186.46
53	B₂	1155	1086	28.16
54	B₂	1087	1023	1.25
55	B₂	925	870	0.90
56	B₂	521	490	5.27
57	B₂	256	241	0.93

Unscaled Zero Point Vibrational Energy (zpe) 43575.1 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 40986.7 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 MP2/6-31+G**

A	B	C
0.45074	0.02659	0.02584

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.412
C2	0.000	1.181	-0.385
C3	0.000	-1.181	-0.385
C4	0.000	2.385	0.534
C5	0.000	-2.385	0.534
C6	0.000	3.696	-0.248
C7	0.000	-3.696	-0.248
H8	0.887	1.192	-1.033
H9	-0.887	1.192	-1.033
H10	-0.887	-1.192	-1.033
H11	0.887	-1.192	-1.033
H12	0.878	2.328	1.179
H13	-0.878	2.328	1.179
H14	-0.878	-2.328	1.179
H15	0.878	-2.328	1.179
H16	0.000	4.552	0.425
H17	-0.882	3.772	-0.886
H18	0.882	3.772	-0.886
H19	0.000	-4.552	0.425
H20	0.882	-3.772	-0.886
H21	-0.882	-3.772	-0.886

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		1.4244	1.4244	2.3884	2.3884	3.7543	3.7543	2.0727	2.0727	2.0727	2.0727	2.6039	2.6039	2.6039	2.6039	4.5525	4.0854	4.0854	4.5525	4.0854	4.0854
C2	1.4244		2.3614	1.5149	3.6824	2.5187	4.8783	1.0989	1.0989	2.6150	2.6150	2.1293	2.1293	3.9407	3.9407	3.4675	2.7829	2.7829	5.7900	5.0556	5.0556
C3	1.4244	2.3614		3.6824	1.5149	4.8783	2.5187	2.6150	2.6150	1.0989	1.0989	3.9407	3.9407	2.1293	2.1293	5.7900	5.0556	5.0556	3.4675	2.7829	2.7829
C4	2.3884	1.5149	3.6824		4.7707	1.5262	6.1312	2.1598	2.1598	4.0051	4.0051	1.0914	1.0914	4.8379	4.8379	2.1699	2.1717	2.1717	6.9386	6.3802	6.3802
C5	2.3884	3.6824	1.5149	4.7707		6.1312	1.5262	4.0051	4.0051	2.1598	2.1598	4.8379	4.8379	1.0914	1.0914	6.9386	6.3802	6.3802	2.1699	2.1717	2.1717
C6	3.7543	2.5187	4.8783	1.5262	6.1312		7.3915	2.7695	2.7695	5.0294	5.0294	2.1633	2.1633	6.2528	6.2528	1.0895	1.0910	1.0910	8.2756	7.5466	7.5466
C7	3.7543	4.8783	2.5187	6.1312	1.5262	7.3915		5.0294	5.0294	2.7695	2.7695	6.2528	6.2528	2.1633	2.1633	8.2756	7.5466	7.5466	1.0895	1.0910	1.0910
H8	2.0727	1.0989	2.6150	2.1598	4.0051	2.7695	5.0294		1.7750	2.9726	2.3845	2.4863	3.0496	4.5170	4.1575	3.7685	3.1319	2.5840	5.9927	4.9665	5.2723
H9	2.0727	1.0989	2.6150	2.1598	4.0051	2.7695	5.0294	1.7750		2.3845	2.9726	3.0496	2.4863	4.1575	4.5170	3.7685	2.5840	3.1319	5.9927	5.2723	4.9665
H10	2.0727	2.6150	1.0989	4.0051	2.1598	5.0294	2.7695	2.9726	2.3845		1.7750	4.5170	4.1575	2.4863	3.0496	5.9927	4.9665	5.2723	3.7685	3.1319	2.5840
H11	2.0727	2.6150	1.0989	4.0051	2.1598	5.0294	2.7695	2.3845	2.9726	1.7750		4.1575	4.5170	3.0496	2.4863	5.9927	5.2723	4.9665	3.7685	2.5840	3.1319
H12	2.6039	2.1293	3.9407	1.0914	4.8379	2.1633	6.2528	2.4863	3.0496	4.5170	4.1575		1.7569	4.9768	4.6564	2.5076	3.0737	2.5195	6.9774	6.4402	6.6765
H13	2.6039	2.1293	3.9407	1.0914	4.8379	2.1633	6.2528	3.0496	2.4863	4.1575	4.5170	1.7569		4.6564	4.9768	2.5076	2.5195	3.0737	6.9774	6.6765	6.4402
H14	2.6039	3.9407	2.1293	4.8379	1.0914	6.2528	2.1633	4.5170	4.1575	2.4863	3.0496	4.9768	4.6564		1.7569	6.9774	6.4402	6.6765	2.5076	3.0737	2.5195
H15	2.6039	3.9407	2.1293	4.8379	1.0914	6.2528	2.1633	4.1575	4.5170	3.0496	2.4863	4.6564	4.9768	1.7569		6.9774	6.6765	6.4402	2.5076	2.5195	3.0737
H16	4.5525	3.4675	5.7900	2.1699	6.9386	1.0895	8.2756	3.7685	3.7685	5.9927	5.9927	2.5076	2.5076	6.9774	6.9774		1.7619	1.7619	9.1049	8.4730	8.4730
H17	4.0854	2.7829	5.0556	2.1717	6.3802	1.0910	7.5466	3.1319	2.5840	4.9665	5.2723	3.0737	2.5195	6.4402	6.6765	1.7619		1.7644	8.4730	7.7476	7.5441
H18	4.0854	2.7829	5.0556	2.1717	6.3802	1.0910	7.5466	2.5840	3.1319	5.2723	4.9665	2.5195	3.0737	6.6765	6.4402	1.7619	1.7644		8.4730	7.5441	7.7476
H19	4.5525	5.7900	3.4675	6.9386	2.1699	8.2756	1.0895	5.9927	5.9927	3.7685	3.7685	6.9774	6.9774	2.5076	2.5076	9.1049	8.4730	8.4730		1.7619	1.7619
H20	4.0854	5.0556	2.7829	6.3802	2.1717	7.5466	1.0910	4.9665	5.2723	3.1319	2.5840	6.4402	6.6765	3.0737	2.5195	8.4730	7.7476	7.5441	1.7619		1.7644
H21	4.0854	5.0556	2.7829	6.3802	2.1717	7.5466	1.0910	5.2723	4.9665	2.5840	3.1319	6.6765	6.4402	2.5195	3.0737	8.4730	7.5441	7.7476	1.7619	1.7644

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	108.662	O1	C2	H8	109.789
O1	C2	H9	109.789	O1	C3	C5	108.662
O1	C3	H10	109.789	O1	C3	H11	109.789
C2	O1	C3	111.974	C2	C4	C6	111.836
C2	C4	H12	108.470	C2	C4	H13	108.470
C3	C5	C7	111.836	C3	C5	H14	108.470
C3	C5	H15	108.470	C4	C2	H8	110.434
C4	C2	H9	110.434	C4	C6	H16	111.005
C4	C6	H17	111.068	C4	C6	H18	111.068
C5	C3	H10	110.434	C5	C3	H11	110.434
C5	C7	H19	111.005	C5	C7	H20	111.068
C5	C7	H21	111.068	C6	C4	H12	110.363
C6	C4	H13	110.363	C7	C5	H14	110.363
C7	C5	H15	110.363	H8	C2	H9	107.727
H10	C3	H11	107.727	H12	C4	H13	107.196
H14	C5	H15	107.196	H16	C6	H17	107.811
H16	C6	H18	107.811	H17	C6	H18	107.931
H19	C7	H20	107.811	H19	C7	H21	107.811
H20	C7	H21	107.931

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-311.306183
Energy at 298.15K	-311.321988
HF Energy	-310.239182
Nuclear repulsion energy	325.743173

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 MP2/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3037	6.90
2	A	3204	3014	48.10
3	A	3173	2984	10.72
4	A	3118	2933	3.23
5	A	3116	2931	13.99
6	A	3097	2913	1.94
7	A	3048	2867	104.09
8	A	1570	1476	1.78
9	A	1553	1460	5.95
10	A	1539	1448	5.23
11	A	1520	1430	0.51
12	A	1474	1387	2.91
13	A	1452	1365	1.14
14	A	1410	1326	0.26
15	A	1336	1256	1.81
16	A	1284	1208	0.06
17	A	1202	1131	5.45
18	A	1167	1098	6.95
19	A	1117	1051	9.01
20	A	969	911	8.04
21	A	939	883	7.87
22	A	931	876	1.38
23	A	767	721	0.80
24	A	487	458	0.03
25	A	336	316	0.33
26	A	277	260	0.41
27	A	166	156	0.07
28	A	113	106	0.07
29	A	42	39	0.00
30	B	3229	3037	38.59
31	B	3204	3014	31.65
32	B	3173	2984	26.82
33	B	3118	2932	68.09
34	B	3116	2931	68.35
35	B	3093	2909	75.36
36	B	3041	2861	12.08
37	B	1554	1462	2.01
38	B	1552	1459	9.33
39	B	1539	1447	10.29
40	B	1520	1429	5.33
41	B	1454	1368	11.72
42	B	1425	1340	24.54
43	B	1401	1318	29.44
44	B	1328	1249	1.39
45	B	1295	1218	5.85
46	B	1208	1136	7.17
47	B	1179	1109	148.97
48	B	1140	1072	12.03
49	B	1051	989	41.95
50	B	955	898	1.07
51	B	910	856	0.14
52	B	801	754	1.15
53	B	507	477	1.63
54	B	327	307	0.47
55	B	230	216	1.89
56	B	163	154	5.49
57	B	78	73	2.08

Unscaled Zero Point Vibrational Energy (zpe) 43610.4 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 41020.0 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 MP2/6-31+G**

A	B	C
0.17797	0.03759	0.03554

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.109
C2	0.003	1.182	0.904
C3	-0.003	-1.182	0.904
C4	0.000	2.381	-0.023
C5	0.000	-2.381	-0.023
C6	-1.244	2.441	-0.902
C7	1.244	-2.441	-0.902
H8	-0.885	1.195	1.552
H9	0.892	1.191	1.549
H10	0.885	-1.195	1.552
H11	-0.892	-1.191	1.549
H12	0.899	2.341	-0.642
H13	0.072	3.283	0.592
H14	-0.899	-2.341	-0.642
H15	-0.072	-3.283	0.592
H16	-1.226	3.320	-1.546
H17	-1.311	1.555	-1.531
H18	-2.147	2.491	-0.289
H19	1.226	-3.320	-1.546
H20	1.311	-1.555	-1.531
H21	2.147	-2.491	-0.289

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		1.4248	1.4248	2.3849	2.3849	2.9202	2.9202	2.0716	2.0706	2.0716	2.0706	2.6178	3.3192	2.6178	3.3192	3.9073	2.6127	3.3124	3.9073	2.6127	3.3124
C2	1.4248		2.3647	1.5155	3.6822	2.5303	4.2342	1.0994	1.0979	2.6169	2.6172	2.1296	2.1251	3.9521	4.4771	3.4763	2.7921	2.7857	5.2698	3.8899	4.4172
C3	1.4248	2.3647		3.6822	1.5155	4.2342	2.5303	2.6169	2.6172	1.0994	1.0979	3.9521	4.4771	2.1296	2.1251	5.2698	3.8899	4.4172	3.4763	2.7921	2.7857
C4	2.3849	1.5155	3.6822		4.7626	1.5247	5.0569	2.1609	2.1642	4.0064	4.0034	1.0922	1.0937	4.8468	5.6981	2.1690	2.1624	2.1659	6.0275	4.4143	5.3309
C5	2.3849	3.6822	1.5155	4.7626		5.0569	1.5247	4.0064	4.0034	2.1609	2.1642	4.8468	5.6981	1.0922	1.0937	6.0275	4.4143	5.3309	2.1690	2.1624	2.1659
C6	2.9202	2.5303	4.2342	1.5247	5.0569		5.4792	2.7749	3.4833	4.8756	4.3956	2.1613	2.1619	4.8012	6.0304	1.0902	1.0884	1.0916	6.3014	4.7844	6.0163
C7	2.9202	4.2342	2.5303	5.0569	1.5247	5.4792		4.8756	4.3956	2.7749	3.4833	4.8012	6.0304	2.1613	2.1619	6.3014	4.7844	6.0163	1.0902	1.0884	1.0916
H8	2.0716	1.0994	2.6169	2.1609	4.0064	2.7749	4.8756		1.7769	2.9742	2.3858	3.0509	2.4898	4.1611	4.6514	3.7717	3.1323	2.5808	5.8684	4.6782	5.1154
H9	2.0706	1.0979	2.6172	2.1642	4.0034	3.4833	4.3956	1.7769		2.3858	2.9755	2.4748	2.4426	4.5258	4.6759	4.3127	3.8042	3.7819	5.4810	4.1475	4.3026
H10	2.0716	2.6169	1.0994	4.0064	2.1609	4.8756	2.7749	2.9742	2.3858		1.7769	4.1611	4.6514	3.0509	2.4898	5.8684	4.6782	5.1154	3.7717	3.1323	2.5808
H11	2.0706	2.6172	1.0979	4.0034	2.1642	4.3956	3.4833	2.3858	2.9755	1.7769		4.5258	4.6759	2.4748	2.4426	5.4810	4.1475	4.3026	4.3127	3.8042	3.7819
H12	2.6178	2.1296	3.9521	1.0922	4.8468	2.1613	4.8012	3.0509	2.4748	4.1611	4.5258		1.7585	5.0154	5.8392	2.5084	2.5085	3.0695	5.7424	4.0172	5.0030
H13	3.3192	2.1251	4.4771	1.0937	5.6981	2.1619	6.0304	2.4898	2.4426	4.6514	4.6759	1.7585		5.8392	6.5679	2.5011	3.0668	2.5155	7.0360	5.4263	6.1984
H14	2.6178	3.9521	2.1296	4.8468	1.0922	4.8012	2.1613	4.1611	4.5258	3.0509	2.4748	5.0154	5.8392		1.7585	5.7424	4.0172	5.0030	2.5084	2.5085	3.0695
H15	3.3192	4.4771	2.1251	5.6981	1.0937	6.0304	2.1619	4.6514	4.6759	2.4898	2.4426	5.8392	6.5679	1.7585		7.0360	5.4263	6.1984	2.5011	3.0668	2.5155
H16	3.9073	3.4763	5.2698	2.1690	6.0275	1.0902	6.3014	3.7717	4.3127	5.8684	5.4810	2.5084	2.5011	5.7424	7.0360		1.7676	1.7642	7.0791	5.4961	6.8357
H17	2.6127	2.7921	3.8899	2.1624	4.4143	1.0884	4.7844	3.1323	3.8042	4.6782	4.1475	2.5085	3.0668	4.0172	5.4263	1.7676		1.7649	5.4961	4.0678	5.4650
H18	3.3124	2.7857	4.4172	2.1659	5.3309	1.0916	6.0163	2.5808	3.7819	5.1154	4.3026	3.0695	2.5155	5.0030	6.1984	1.7642	1.7649		6.8357	5.4650	6.5767
H19	3.9073	5.2698	3.4763	6.0275	2.1690	6.3014	1.0902	5.8684	5.4810	3.7717	4.3127	5.7424	7.0360	2.5084	2.5011	7.0791	5.4961	6.8357		1.7676	1.7642
H20	2.6127	3.8899	2.7921	4.4143	2.1624	4.7844	1.0884	4.6782	4.1475	3.1323	3.8042	4.0172	5.4263	2.5085	3.0668	5.4961	4.0678	5.4650	1.7676		1.7649
H21	3.3124	4.4172	2.7857	5.3309	2.1659	6.0163	1.0916	5.1154	4.3026	2.5808	3.7819	5.0030	6.1984	3.0695	2.5155	6.8357	5.4650	6.5767	1.7642	1.7649

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	108.372	O1	C2	H8	109.638
O1	C2	H9	109.650	O1	C3	C5	108.372
O1	C3	H10	109.638	O1	C3	H11	109.650
C2	O1	C3	112.168	C2	C4	C6	112.661
C2	C4	H12	108.406	C2	C4	H13	107.972
C3	C5	C7	112.661	C3	C5	H14	108.406
C3	C5	H15	107.972	C4	C2	H8	110.444
C4	C2	H9	110.798	C4	C6	H16	111.000
C4	C6	H17	110.578	C4	C6	H18	110.668
C5	C3	H10	110.444	C5	C3	H11	110.798
C5	C7	H19	111.000	C5	C7	H20	110.578
C5	C7	H21	110.668	C6	C4	H12	110.263
C6	C4	H13	110.227	C7	C5	H14	110.263
C7	C5	H15	110.227	H8	C2	H9	107.932
H10	C3	H11	107.932	H12	C4	H13	107.123
H14	C5	H15	107.123	H16	C6	H17	108.455
H16	C6	H18	107.921	H17	C6	H18	108.115
H19	C7	H20	108.455	H19	C7	H21	107.921
H20	C7	H21	108.115

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31+G**

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: MP2/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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