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	-311.324042
Energy at 298.15K	-311.339724
HF Energy	-310.234855
Nuclear repulsion energy	315.633983

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	3231	3019	36.41
2	A₁	3147	2941	39.69
3	A₁	3130	2924	11.87
4	A₁	3052	2852	79.91
5	A₁	1596	1491	0.05
6	A₁	1570	1467	5.17
7	A₁	1555	1453	0.34
8	A₁	1500	1402	0.81
9	A₁	1469	1373	1.63
10	A₁	1376	1286	1.52
11	A₁	1211	1132	1.96
12	A₁	1107	1034	4.39
13	A₁	1034	967	17.88
14	A₁	953	891	7.52
15	A₁	445	416	0.78
16	A₁	326	305	0.25
17	A₁	106	99	0.16
18	A₂	3225	3014	0.00
19	A₂	3201	2991	0.00
20	A₂	3096	2893	0.00
21	A₂	1564	1462	0.00
22	A₂	1355	1266	0.00
23	A₂	1305	1219	0.00
24	A₂	1215	1136	0.00
25	A₂	924	864	0.00
26	A₂	786	735	0.00
27	A₂	249	233	0.00
28	A₂	139	130	0.00
29	A₂	72	67	0.00
30	B₁	3225	3014	94.94
31	B₁	3201	2991	8.82
32	B₁	3093	2890	103.91
33	B₁	1564	1462	11.87
34	B₁	1357	1268	0.20
35	B₁	1311	1225	2.06
36	B₁	1242	1160	5.88
37	B₁	938	876	3.14
38	B₁	789	737	2.13
39	B₁	252	236	0.37
40	B₁	165	154	5.59
41	B₁	57	53	0.25
42	B₂	3231	3019	16.77
43	B₂	3147	2940	1.81
44	B₂	3130	2924	34.01
45	B₂	3043	2844	11.66
46	B₂	1579	1475	9.50
47	B₂	1568	1465	0.41
48	B₂	1553	1451	1.10
49	B₂	1469	1372	0.17
50	B₂	1454	1359	46.78
51	B₂	1360	1271	22.92
52	B₂	1193	1115	201.56
53	B₂	1164	1087	4.10
54	B₂	1095	1023	0.41
55	B₂	931	869	1.25
56	B₂	525	490	5.28
57	B₂	257	241	0.85

Unscaled Zero Point Vibrational Energy (zpe) 43915.6 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 41034.8 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 MP2=FULL/6-31G**

A	B	C
0.45420	0.02674	0.02598

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	0.400
C2	0.000	1.175	-0.393
C3	0.000	-1.175	-0.393
C4	0.000	2.373	0.532
C5	0.000	-2.373	0.532
C6	0.000	3.689	-0.234
C7	0.000	-3.689	-0.234
H8	0.884	1.195	-1.045
H9	-0.884	1.195	-1.045
H10	-0.884	-1.195	-1.045
H11	0.884	-1.195	-1.045
H12	0.876	2.308	1.177
H13	-0.876	2.308	1.177
H14	-0.876	-2.308	1.177
H15	0.876	-2.308	1.177
H16	0.000	4.538	0.446
H17	-0.880	3.772	-0.870
H18	0.880	3.772	-0.870
H19	0.000	-4.538	0.446
H20	0.880	-3.772	-0.870
H21	-0.880	-3.772	-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		1.4178	1.4178	2.3767	2.3767	3.7434	3.7434	2.0728	2.0728	2.0728	2.0728	2.5877	2.5877	2.5877	2.5877	4.5383	4.0764	4.0764	4.5383	4.0764	4.0764
C2	1.4178		2.3506	1.5132	3.6669	2.5191	4.8673	1.0981	1.0981	2.6125	2.6125	2.1246	2.1246	3.9195	3.9195	3.4659	2.7832	2.7832	5.7747	5.0479	5.0479
C3	1.4178	2.3506		3.6669	1.5132	4.8673	2.5191	2.6125	2.6125	1.0981	1.0981	3.9195	3.9195	2.1246	2.1246	5.7747	5.0479	5.0479	3.4659	2.7832	2.7832
C4	2.3767	1.5132	3.6669		4.7461	1.5227	6.1106	2.1571	2.1571	3.9999	3.9999	1.0896	1.0896	4.8055	4.8055	2.1667	2.1671	2.1671	6.9116	6.3644	6.3644
C5	2.3767	3.6669	1.5132	4.7461		6.1106	1.5227	3.9999	3.9999	2.1571	2.1571	4.8055	4.8055	1.0896	1.0896	6.9116	6.3644	6.3644	2.1667	2.1671	2.1671
C6	3.7434	2.5191	4.8673	1.5227	6.1106		7.3788	2.7675	2.7675	5.0298	5.0298	2.1600	2.1600	6.2227	6.2227	1.0875	1.0890	1.0890	8.2555	7.5403	7.5403
C7	3.7434	4.8673	2.5191	6.1106	1.5227	7.3788		5.0298	5.0298	2.7675	2.7675	6.2227	6.2227	2.1600	2.1600	8.2555	7.5403	7.5403	1.0875	1.0890	1.0890
H8	2.0728	1.0981	2.6125	2.1571	3.9999	2.7675	5.0298		1.7670	2.9727	2.3906	2.4847	3.0444	4.5057	4.1481	3.7654	3.1277	2.5830	5.9896	4.9708	5.2743
H9	2.0728	1.0981	2.6125	2.1571	3.9999	2.7675	5.0298	1.7670		2.3906	2.9727	3.0444	2.4847	4.1481	4.5057	3.7654	2.5830	3.1277	5.9896	5.2743	4.9708
H10	2.0728	2.6125	1.0981	3.9999	2.1571	5.0298	2.7675	2.9727	2.3906		1.7670	4.5057	4.1481	2.4847	3.0444	5.9896	4.9708	5.2743	3.7654	3.1277	2.5830
H11	2.0728	2.6125	1.0981	3.9999	2.1571	5.0298	2.7675	2.3906	2.9727	1.7670		4.1481	4.5057	3.0444	2.4847	5.9896	5.2743	4.9708	3.7654	2.5830	3.1277
H12	2.5877	2.1246	3.9195	1.0896	4.8055	2.1600	6.2227	2.4847	3.0444	4.5057	4.1481		1.7513	4.9365	4.6154	2.5050	3.0686	2.5167	6.9401	6.4153	6.6512
H13	2.5877	2.1246	3.9195	1.0896	4.8055	2.1600	6.2227	3.0444	2.4847	4.1481	4.5057	1.7513		4.6154	4.9365	2.5050	2.5167	3.0686	6.9401	6.6512	6.4153
H14	2.5877	3.9195	2.1246	4.8055	1.0896	6.2227	2.1600	4.5057	4.1481	2.4847	3.0444	4.9365	4.6154		1.7513	6.9401	6.4153	6.6512	2.5050	3.0686	2.5167
H15	2.5877	3.9195	2.1246	4.8055	1.0896	6.2227	2.1600	4.1481	4.5057	3.0444	2.4847	4.6154	4.9365	1.7513		6.9401	6.6512	6.4153	2.5050	2.5167	3.0686
H16	4.5383	3.4659	5.7747	2.1667	6.9116	1.0875	8.2555	3.7654	3.7654	5.9896	5.9896	2.5050	2.5050	6.9401	6.9401		1.7586	1.7586	9.0761	8.4599	8.4599
H17	4.0764	2.7832	5.0479	2.1671	6.3644	1.0890	7.5403	3.1277	2.5830	4.9708	5.2743	3.0686	2.5167	6.4153	6.6512	1.7586		1.7601	8.4599	7.7474	7.5448
H18	4.0764	2.7832	5.0479	2.1671	6.3644	1.0890	7.5403	2.5830	3.1277	5.2743	4.9708	2.5167	3.0686	6.6512	6.4153	1.7586	1.7601		8.4599	7.5448	7.7474
H19	4.5383	5.7747	3.4659	6.9116	2.1667	8.2555	1.0875	5.9896	5.9896	3.7654	3.7654	6.9401	6.9401	2.5050	2.5050	9.0761	8.4599	8.4599		1.7586	1.7586
H20	4.0764	5.0479	2.7832	6.3644	2.1671	7.5403	1.0890	4.9708	5.2743	3.1277	2.5830	6.4153	6.6512	3.0686	2.5167	8.4599	7.7474	7.5448	1.7586		1.7601
H21	4.0764	5.0479	2.7832	6.3644	2.1671	7.5403	1.0890	5.2743	4.9708	2.5830	3.1277	6.6512	6.4153	2.5167	3.0686	8.4599	7.5448	7.7474	1.7586	1.7601

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	108.325	O1	C2	H8	110.306
O1	C2	H9	110.306	O1	C3	C5	108.325
O1	C3	H10	110.306	O1	C3	H11	110.306
C2	O1	C3	111.991	C2	C4	C6	112.152
C2	C4	H12	108.322	C2	C4	H13	108.322
C3	C5	C7	112.152	C3	C5	H14	108.322
C3	C5	H15	108.322	C4	C2	H8	110.386
C4	C2	H9	110.386	C4	C6	H16	111.117
C4	C6	H17	111.067	C4	C6	H18	111.067
C5	C3	H10	110.386	C5	C3	H11	110.386
C5	C7	H19	111.117	C5	C7	H20	111.067
C5	C7	H21	111.067	C6	C4	H12	110.458
C6	C4	H13	110.458	C7	C5	H14	110.458
C7	C5	H15	110.458	H8	C2	H9	107.141
H10	C3	H11	107.141	H12	C4	H13	106.953
H14	C5	H15	106.953	H16	C6	H17	107.801
H16	C6	H18	107.801	H17	C6	H18	107.833
H19	C7	H20	107.801	H19	C7	H21	107.801
H20	C7	H21	107.833

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	-311.326067
Energy at 298.15K	-311.341986
HF Energy	-310.235067
Nuclear repulsion energy	327.010306

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	3251	3037	4.81
2	A	3223	3012	44.64
3	A	3191	2982	11.51
4	A	3135	2929	1.25
5	A	3134	2928	9.21
6	A	3102	2898	1.57
7	A	3055	2855	89.07
8	A	1591	1487	0.62
9	A	1573	1470	4.19
10	A	1558	1456	5.92
11	A	1539	1438	0.75
12	A	1492	1394	3.02
13	A	1465	1369	0.97
14	A	1422	1329	0.56
15	A	1353	1264	1.80
16	A	1301	1215	0.00
17	A	1218	1138	5.20
18	A	1179	1102	8.55
19	A	1123	1049	6.58
20	A	980	916	6.29
21	A	949	887	7.77
22	A	938	876	0.82
23	A	775	724	0.66
24	A	493	461	0.06
25	A	345	322	0.41
26	A	285	267	0.59
27	A	168	157	0.05
28	A	119	111	0.01
29	A	47	44	0.00
30	B	3250	3037	37.16
31	B	3223	3012	26.07
32	B	3191	2982	25.16
33	B	3134	2929	57.80
34	B	3134	2928	48.23
35	B	3099	2895	93.29
36	B	3047	2847	10.06
37	B	1573	1470	0.41
38	B	1572	1469	11.02
39	B	1557	1455	6.34
40	B	1539	1438	3.61
41	B	1467	1371	10.42
42	B	1441	1346	33.19
43	B	1412	1320	35.78
44	B	1344	1256	0.63
45	B	1309	1223	5.52
46	B	1224	1144	7.97
47	B	1198	1119	140.87
48	B	1149	1074	18.33
49	B	1059	990	34.75
50	B	965	901	1.06
51	B	917	857	0.13
52	B	809	756	1.96
53	B	513	479	1.25
54	B	332	310	0.56
55	B	241	226	2.96
56	B	173	161	4.44
57	B	78	73	1.41

Unscaled Zero Point Vibrational Energy (zpe) 43976.1 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 41091.3 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
0.17794	0.03805	0.03611

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	0.109
C2	0.024	1.178	0.900
C3	-0.024	-1.178	0.900
C4	0.000	2.369	-0.033
C5	0.000	-2.369	-0.033
C6	-1.258	2.410	-0.888
C7	1.258	-2.410	-0.888
H8	-0.846	1.200	1.570
H9	0.923	1.191	1.529
H10	0.846	-1.200	1.570
H11	-0.923	-1.191	1.529
H12	0.885	2.325	-0.668
H13	0.082	3.277	0.567
H14	-0.885	-2.325	-0.668
H15	-0.082	-3.277	0.567
H16	-1.255	3.271	-1.554
H17	-1.334	1.508	-1.489
H18	-2.147	2.474	-0.262
H19	1.255	-3.271	-1.554
H20	1.334	-1.508	-1.489
H21	2.147	-2.474	-0.262

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		1.4188	1.4188	2.3736	2.3736	2.8958	2.8958	2.0707	2.0705	2.0707	2.0705	2.6060	3.3101	2.6060	3.3101	3.8779	2.5708	3.2963	3.8779	2.5708	3.2963
C2	1.4188		2.3558	1.5138	3.6678	2.5222	4.1943	1.0983	1.0970	2.6030	2.6278	2.1251	2.1266	3.9436	4.4686	3.4696	2.7680	2.7826	5.2273	3.8260	4.3803
C3	1.4188	2.3558		3.6678	1.5138	4.1943	2.5222	2.6030	2.6278	1.0983	1.0970	3.9436	4.4686	2.1251	2.1266	5.2273	3.8260	4.3803	3.4696	2.7680	2.7826
C4	2.3736	1.5138	3.6678		4.7386	1.5217	5.0155	2.1570	2.1632	4.0029	3.9964	1.0902	1.0915	4.8186	5.6790	2.1676	2.1540	2.1614	5.9748	4.3514	5.3024
C5	2.3736	3.6678	1.5138	4.7386		5.0155	1.5217	4.0029	3.9964	2.1570	2.1632	4.8186	5.6790	1.0902	1.0915	5.9748	4.3514	5.3024	2.1676	2.1540	2.1614
C6	2.8958	2.5222	4.1943	1.5217	5.0155		5.4371	2.7705	3.4764	4.8476	4.3503	2.1560	2.1600	4.7543	5.9872	1.0880	1.0861	1.0894	6.2473	4.7362	5.9863
C7	2.8958	4.1943	2.5222	5.0155	1.5217	5.4371		4.8476	4.3503	2.7705	3.4764	4.7543	5.9872	2.1560	2.1600	6.2473	4.7362	5.9863	1.0880	1.0861	1.0894
H8	2.0707	1.0983	2.6030	2.1570	4.0029	2.7705	4.8476		1.7697	2.9362	2.3928	3.0447	2.4864	4.1749	4.6511	3.7697	3.1127	2.5823	5.8442	4.6305	5.0799
H9	2.0705	1.0970	2.6278	2.1632	3.9964	3.4764	4.3503	1.7697		2.3928	3.0145	2.4724	2.4461	4.5231	4.6802	4.3090	3.7818	3.7781	5.4336	4.0701	4.2587
H10	2.0707	2.6030	1.0983	4.0029	2.1570	4.8476	2.7705	2.9362	2.3928		1.7697	4.1749	4.6511	3.0447	2.4864	5.8442	4.6305	5.0799	3.7697	3.1127	2.5823
H11	2.0705	2.6278	1.0970	3.9964	2.1632	4.3503	3.4764	2.3928	3.0145	1.7697		4.5231	4.6802	2.4724	2.4461	5.4336	4.0701	4.2587	4.3090	3.7818	3.7781
H12	2.6060	2.1251	3.9436	1.0902	4.8186	2.1560	4.7543	3.0447	2.4724	4.1749	4.5231		1.7546	4.9746	5.8173	2.5014	2.5025	3.0626	5.6771	3.9454	4.9780
H13	3.3101	2.1266	4.4686	1.0915	5.6790	2.1600	5.9872	2.4864	2.4461	4.6511	4.6802	1.7546		5.8173	6.5566	2.5066	3.0595	2.5098	6.9822	5.3570	6.1664
H14	2.6060	3.9436	2.1251	4.8186	1.0902	4.7543	2.1560	4.1749	4.5231	3.0447	2.4724	4.9746	5.8173		1.7546	5.6771	3.9454	4.9780	2.5014	2.5025	3.0626
H15	3.3101	4.4686	2.1266	5.6790	1.0915	5.9872	2.1600	4.6511	4.6802	2.4864	2.4461	5.8173	6.5566	1.7546		6.9822	5.3570	6.1664	2.5066	3.0595	2.5098
H16	3.8779	3.4696	5.2273	2.1676	5.9748	1.0880	6.2473	3.7697	4.3090	5.8442	5.4336	2.5014	2.5066	5.6771	6.9822		1.7655	1.7609	7.0066	5.4356	6.8000
H17	2.5708	2.7680	3.8260	2.1540	4.3514	1.0861	4.7362	3.1127	3.7818	4.6305	4.0701	2.5025	3.0595	3.9454	5.3570	1.7655		1.7606	5.4356	4.0269	5.4294
H18	3.2963	2.7826	4.3803	2.1614	5.3024	1.0894	5.9863	2.5823	3.7781	5.0799	4.2587	3.0626	2.5098	4.9780	6.1664	1.7609	1.7606		6.8000	5.4294	6.5507
H19	3.8779	5.2273	3.4696	5.9748	2.1676	6.2473	1.0880	5.8442	5.4336	3.7697	4.3090	5.6771	6.9822	2.5014	2.5066	7.0066	5.4356	6.8000		1.7655	1.7609
H20	2.5708	3.8260	2.7680	4.3514	2.1540	4.7362	1.0861	4.6305	4.0701	3.1127	3.7818	3.9454	5.3570	2.5025	3.0595	5.4356	4.0269	5.4294	1.7655		1.7606
H21	3.2963	4.3803	2.7826	5.3024	2.1614	5.9863	1.0894	5.0799	4.2587	2.5823	3.7781	4.9780	6.1664	3.0626	2.5098	6.8000	5.4294	6.5507	1.7609	1.7606

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	108.025	O1	C2	H8	110.057
O1	C2	H9	110.115	O1	C3	C5	108.025
O1	C3	H10	110.057	O1	C3	H11	110.115
C2	O1	C3	112.242	C2	C4	C6	112.381
C2	C4	H12	108.289	C2	C4	H13	108.336
C3	C5	C7	112.381	C3	C5	H14	108.289
C3	C5	H15	108.336	C4	C2	H8	110.322
C4	C2	H9	110.888	C4	C6	H16	111.231
C4	C6	H17	110.262	C4	C6	H18	110.653
C5	C3	H10	110.322	C5	C3	H11	110.888
C5	C7	H19	111.231	C5	C7	H20	110.262
C5	C7	H21	110.653	C6	C4	H12	110.170
C6	C4	H13	110.414	C7	C5	H14	110.170
C7	C5	H15	110.414	H8	C2	H9	107.443
H10	C3	H11	107.443	H12	C4	H13	107.075
H14	C5	H15	107.075	H16	C6	H17	108.599
H16	C6	H18	107.942	H17	C6	H18	108.054
H19	C7	H20	108.599	H19	C7	H21	107.942
H20	C7	H21	108.054

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)