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/cc-pVDZ

	hartrees
Energy at 0K	-311.305033
Energy at 298.15K	-311.320640
HF Energy	-310.234788
Nuclear repulsion energy	314.409056

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3189	3031	32.63
2	A₁	3104	2950	38.67
3	A₁	3086	2933	17.76
4	A₁	3007	2858	87.90
5	A₁	1536	1460	0.82
6	A₁	1509	1434	6.49
7	A₁	1493	1419	0.03
8	A₁	1461	1389	0.71
9	A₁	1415	1345	0.99
10	A₁	1334	1267	2.22
11	A₁	1190	1131	2.44
12	A₁	1099	1044	6.68
13	A₁	1036	985	16.47
14	A₁	934	887	8.23
15	A₁	440	418	0.59
16	A₁	323	307	0.22
17	A₁	104	99	0.11
18	A₂	3183	3025	0.00
19	A₂	3159	3002	0.00
20	A₂	3052	2900	0.00
21	A₂	1501	1427	0.00
22	A₂	1317	1252	0.00
23	A₂	1269	1206	0.00
24	A₂	1184	1126	0.00
25	A₂	897	852	0.00
26	A₂	773	735	0.00
27	A₂	248	235	0.00
28	A₂	138	131	0.00
29	A₂	71	67	0.00
30	B₁	3183	3025	89.87
31	B₁	3159	3002	9.33
32	B₁	3048	2897	112.32
33	B₁	1501	1427	13.54
34	B₁	1318	1253	0.89
35	B₁	1276	1213	3.53
36	B₁	1208	1148	4.97
37	B₁	911	865	3.63
38	B₁	775	737	2.69
39	B₁	252	239	0.26
40	B₁	165	157	4.77
41	B₁	57	54	0.17
42	B₂	3189	3031	16.49
43	B₂	3104	2950	0.65
44	B₂	3086	2933	37.93
45	B₂	2998	2849	12.16
46	B₂	1516	1441	10.61
47	B₂	1507	1432	0.87
48	B₂	1492	1418	0.90
49	B₂	1418	1348	11.98
50	B₂	1409	1340	35.00
51	B₂	1319	1253	18.89
52	B₂	1189	1130	217.45
53	B₂	1140	1084	4.02
54	B₂	1087	1033	0.89
55	B₂	914	869	0.85
56	B₂	519	493	5.38
57	B₂	250	238	0.73

Unscaled Zero Point Vibrational Energy (zpe) 43019.3 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 40885.5 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/cc-pVDZ

A	B	C
0.44668	0.02664	0.02588

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.407
C2	0.000	1.171	-0.387
C3	0.000	-1.171	-0.387
C4	0.000	2.379	0.535
C5	0.000	-2.379	0.535
C6	0.000	3.695	-0.243
C7	0.000	-3.695	-0.243
H8	0.893	1.193	-1.048
H9	-0.893	1.193	-1.048
H10	-0.893	-1.193	-1.048
H11	0.893	-1.193	-1.048
H12	0.886	2.317	1.189
H13	-0.886	2.317	1.189
H14	-0.886	-2.317	1.189
H15	0.886	-2.317	1.189
H16	0.000	4.561	0.437
H17	-0.890	3.775	-0.888
H18	0.890	3.775	-0.888
H19	0.000	-4.561	0.437
H20	0.890	-3.775	-0.888
H21	-0.890	-3.775	-0.888

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		1.4147	1.4147	2.3829	2.3829	3.7516	3.7516	2.0822	2.0822	2.0822	2.0822	2.6006	2.6006	2.6006	2.6006	4.5610	4.0894	4.0894	4.5610	4.0894	4.0894
C2	1.4147		2.3427	1.5195	3.6684	2.5278	4.8684	1.1114	1.1114	2.6121	2.6121	2.1400	2.1400	3.9285	3.9285	3.4882	2.7975	2.7975	5.7911	5.0512	5.0512
C3	1.4147	2.3427		3.6684	1.5195	4.8684	2.5278	2.6121	2.6121	1.1114	1.1114	3.9285	3.9285	2.1400	2.1400	5.7911	5.0512	5.0512	3.4882	2.7975	2.7975
C4	2.3829	1.5195	3.6684		4.7588	1.5283	6.1240	2.1705	2.1705	4.0078	4.0078	1.1029	1.1029	4.8233	4.8233	2.1837	2.1834	2.1834	6.9410	6.3797	6.3797
C5	2.3829	3.6684	1.5195	4.7588		6.1240	1.5283	4.0078	4.0078	2.1705	2.1705	4.8233	4.8233	1.1029	1.1029	6.9410	6.3797	6.3797	2.1837	2.1834	2.1834
C6	3.7516	2.5278	4.8684	1.5283	6.1240		7.3900	2.7762	2.7762	5.0334	5.0334	2.1761	2.1761	6.2429	6.2429	1.1008	1.1026	1.1026	8.2838	7.5510	7.5510
C7	3.7516	4.8684	2.5278	6.1240	1.5283	7.3900		5.0334	5.0334	2.7762	2.7762	6.2429	6.2429	2.1761	2.1761	8.2838	7.5510	7.5510	1.1008	1.1026	1.1026
H8	2.0822	1.1114	2.6121	2.1705	4.0078	2.7762	5.0334		1.7861	2.9800	2.3854	2.5036	3.0711	4.5259	4.1617	3.7877	3.1428	2.5877	6.0088	4.9707	5.2810
H9	2.0822	1.1114	2.6121	2.1705	4.0078	2.7762	5.0334	1.7861		2.3854	2.9800	3.0711	2.5036	4.1617	4.5259	3.7877	2.5877	3.1428	6.0088	5.2810	4.9707
H10	2.0822	2.6121	1.1114	4.0078	2.1705	5.0334	2.7762	2.9800	2.3854		1.7861	4.5259	4.1617	2.5036	3.0711	6.0088	4.9707	5.2810	3.7877	3.1428	2.5877
H11	2.0822	2.6121	1.1114	4.0078	2.1705	5.0334	2.7762	2.3854	2.9800	1.7861		4.1617	4.5259	3.0711	2.5036	6.0088	5.2810	4.9707	3.7877	2.5877	3.1428
H12	2.6006	2.1400	3.9285	1.1029	4.8233	2.1761	6.2429	2.5036	3.0711	4.5259	4.1617		1.7713	4.9602	4.6331	2.5274	3.0982	2.5386	6.9750	6.4365	6.6770
H13	2.6006	2.1400	3.9285	1.1029	4.8233	2.1761	6.2429	3.0711	2.5036	4.1617	4.5259	1.7713		4.6331	4.9602	2.5274	2.5386	3.0982	6.9750	6.6770	6.4365
H14	2.6006	3.9285	2.1400	4.8233	1.1029	6.2429	2.1761	4.5259	4.1617	2.5036	3.0711	4.9602	4.6331		1.7713	6.9750	6.4365	6.6770	2.5274	3.0982	2.5386
H15	2.6006	3.9285	2.1400	4.8233	1.1029	6.2429	2.1761	4.1617	4.5259	3.0711	2.5036	4.6331	4.9602	1.7713		6.9750	6.6770	6.4365	2.5274	2.5386	3.0982
H16	4.5610	3.4882	5.7911	2.1837	6.9410	1.1008	8.2838	3.7877	3.7877	6.0088	6.0088	2.5274	2.5274	6.9750	6.9750		1.7791	1.7791	9.1219	8.4878	8.4878
H17	4.0894	2.7975	5.0512	2.1834	6.3797	1.1026	7.5510	3.1428	2.5877	4.9707	5.2810	3.0982	2.5386	6.4365	6.6770	1.7791		1.7809	8.4878	7.7581	7.5509
H18	4.0894	2.7975	5.0512	2.1834	6.3797	1.1026	7.5510	2.5877	3.1428	5.2810	4.9707	2.5386	3.0982	6.6770	6.4365	1.7791	1.7809		8.4878	7.5509	7.7581
H19	4.5610	5.7911	3.4882	6.9410	2.1837	8.2838	1.1008	6.0088	6.0088	3.7877	3.7877	6.9750	6.9750	2.5274	2.5274	9.1219	8.4878	8.4878		1.7791	1.7791
H20	4.0894	5.0512	2.7975	6.3797	2.1834	7.5510	1.1026	4.9707	5.2810	3.1428	2.5877	6.4365	6.6770	3.0982	2.5386	8.4878	7.7581	7.5509	1.7791		1.7809
H21	4.0894	5.0512	2.7975	6.3797	2.1834	7.5510	1.1026	5.2810	4.9707	2.5877	3.1428	6.6770	6.4365	2.5386	3.0982	8.4878	7.5509	7.7581	1.7791	1.7809

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	108.552	O1	C2	H8	110.458
O1	C2	H9	110.458	O1	C3	C5	108.552
O1	C3	H10	110.458	O1	C3	H11	110.458
C2	O1	C3	111.783	C2	C4	C6	112.069
C2	C4	H12	108.333	C2	C4	H13	108.333
C3	C5	C7	112.069	C3	C5	H14	108.333
C3	C5	H15	108.333	C4	C2	H8	110.216
C4	C2	H9	110.216	C4	C6	H16	111.283
C4	C6	H17	111.141	C4	C6	H18	111.141
C5	C3	H10	110.216	C5	C3	H11	110.216
C5	C7	H19	111.283	C5	C7	H20	111.141
C5	C7	H21	111.141	C6	C4	H12	110.547
C6	C4	H13	110.547	C7	C5	H14	110.547
C7	C5	H15	110.547	H8	C2	H9	106.943
H10	C3	H11	106.943	H12	C4	H13	106.830
H14	C5	H15	106.830	H16	C6	H17	107.694
H16	C6	H18	107.694	H17	C6	H18	107.714
H19	C7	H20	107.694	H19	C7	H21	107.694
H20	C7	H21	107.714

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-311.307564
Energy at 298.15K	-311.323427
HF Energy	-310.235410
Nuclear repulsion energy	325.635513

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3049	3.27
2	A	3183	3025	43.97
3	A	3152	2995	11.49
4	A	3096	2942	1.35
5	A	3089	2936	8.76
6	A	3059	2907	2.15
7	A	3012	2862	95.49
8	A	1532	1456	2.21
9	A	1511	1436	4.19
10	A	1494	1420	6.69
11	A	1476	1403	1.28
12	A	1453	1381	1.98
13	A	1414	1344	1.92
14	A	1375	1307	0.44
15	A	1318	1253	2.38
16	A	1272	1209	0.19
17	A	1189	1130	6.07
18	A	1155	1098	8.97
19	A	1116	1061	7.74
20	A	966	918	7.04
21	A	930	884	4.57
22	A	923	877	2.30
23	A	761	723	0.49
24	A	486	462	0.05
25	A	340	323	0.37
26	A	284	270	0.53
27	A	167	159	0.02
28	A	120	114	0.01
29	A	48	46	0.00
30	B	3208	3049	34.97
31	B	3183	3025	21.70
32	B	3152	2995	23.84
33	B	3095	2942	58.78
34	B	3090	2936	57.63
35	B	3055	2904	96.96
36	B	3003	2854	10.59
37	B	1511	1436	0.03
38	B	1509	1434	12.73
39	B	1494	1420	7.41
40	B	1475	1402	4.37
41	B	1414	1344	7.85
42	B	1402	1333	43.15
43	B	1368	1300	22.19
44	B	1309	1244	2.03
45	B	1279	1216	6.17
46	B	1199	1140	77.51
47	B	1182	1124	92.72
48	B	1128	1072	6.53
49	B	1042	990	37.77
50	B	939	893	0.90
51	B	909	864	0.30
52	B	791	751	1.93
53	B	503	478	1.26
54	B	328	312	0.49
55	B	242	230	3.25
56	B	172	164	3.44
57	B	80	76	1.10

Unscaled Zero Point Vibrational Energy (zpe) 43093.9 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 40956.5 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/cc-pVDZ

A	B	C
0.17726	0.03773	0.03593

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.103
C2	0.031	1.174	0.895
C3	-0.031	-1.174	0.895
C4	0.000	2.376	-0.036
C5	0.000	-2.376	-0.036
C6	-1.274	2.420	-0.879
C7	1.274	-2.420	-0.879
H8	-0.843	1.198	1.580
H9	0.945	1.188	1.525
H10	0.843	-1.198	1.580
H11	-0.945	-1.188	1.525
H12	0.888	2.331	-0.690
H13	0.093	3.292	0.574
H14	-0.888	-2.331	-0.690
H15	-0.093	-3.292	0.574
H16	-1.275	3.283	-1.563
H17	-1.366	1.501	-1.476
H18	-2.166	2.497	-0.235
H19	1.275	-3.283	-1.563
H20	1.366	-1.501	-1.476
H21	2.166	-2.497	-0.235

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		1.4165	1.4165	2.3800	2.3800	2.9060	2.9060	2.0805	2.0799	2.0805	2.0799	2.6173	3.3264	2.6173	3.3264	3.8963	2.5713	3.3228	3.8963	2.5713	3.3228
C2	1.4165		2.3490	1.5206	3.6702	2.5306	4.1963	1.1116	1.1100	2.5991	2.6321	2.1409	2.1426	3.9550	4.4789	3.4922	2.7713	2.8026	5.2398	3.8152	4.3942
C3	1.4165	2.3490		3.6702	1.5206	4.1963	2.5306	2.5991	2.6321	1.1116	1.1100	3.9550	4.4789	2.1409	2.1426	5.2398	3.8152	4.3942	3.4922	2.7713	2.8026
C4	2.3800	1.5206	3.6702		4.7518	1.5283	5.0334	2.1707	2.1779	4.0121	4.0037	1.1036	1.1041	4.8342	5.7010	2.1861	2.1691	2.1783	5.9987	4.3552	5.3365
C5	2.3800	3.6702	1.5206	4.7518		5.0334	1.5283	4.0121	4.0037	2.1707	2.1779	4.8342	5.7010	1.1036	1.1041	5.9987	4.3552	5.3365	2.1861	2.1691	2.1783
C6	2.9060	2.5306	4.1963	1.5283	5.0334		5.4699	2.7800	3.4964	4.8602	4.3480	2.1718	2.1770	4.7703	6.0107	1.1013	1.0998	1.1031	6.2844	4.7645	6.0356
C7	2.9060	4.1963	2.5306	5.0334	1.5283	5.4699		4.8602	4.3480	2.7800	3.4964	4.7703	6.0107	2.1718	2.1770	6.2844	4.7645	6.0356	1.1013	1.0998	1.1031
H8	2.0805	1.1116	2.5991	2.1707	4.0121	2.7800	4.8602		1.7890	2.9299	2.3883	3.0716	2.5046	4.1964	4.6617	3.7967	3.1152	2.5945	5.8692	4.6373	5.0993
H9	2.0799	1.1100	2.6321	2.1779	4.0037	3.4964	4.3480	1.7890		2.3883	3.0352	2.4937	2.4614	4.5438	4.6952	4.3423	3.8008	3.8065	5.4438	4.0509	4.2621
H10	2.0805	2.5991	1.1116	4.0121	2.1707	4.8602	2.7800	2.9299	2.3883		1.7890	4.1964	4.6617	3.0716	2.5046	5.8692	4.6373	5.0993	3.7967	3.1152	2.5945
H11	2.0799	2.6321	1.1100	4.0037	2.1779	4.3480	3.4964	2.3883	3.0352	1.7890		4.5438	4.6952	2.4937	2.4614	5.4438	4.0509	4.2621	4.3423	3.8008	3.8065
H12	2.6173	2.1409	3.9550	1.1036	4.8342	2.1718	4.7703	3.0716	2.4937	4.1964	4.5438		1.7754	4.9883	5.8456	2.5189	2.5273	3.0919	5.6949	3.9404	5.0151
H13	3.3264	2.1426	4.4789	1.1041	5.7010	2.1770	6.0107	2.5046	2.4614	4.6617	4.6952	1.7754		5.8456	6.5858	2.5368	3.0882	2.5272	7.0137	5.3654	6.2016
H14	2.6173	3.9550	2.1409	4.8342	1.1036	4.7703	2.1718	4.1964	4.5438	3.0716	2.4937	4.9883	5.8456		1.7754	5.6949	3.9404	5.0151	2.5189	2.5273	3.0919
H15	3.3264	4.4789	2.1426	5.7010	1.1041	6.0107	2.1770	4.6617	4.6952	2.5046	2.4614	5.8456	6.5858	1.7754		7.0137	5.3654	6.2016	2.5368	3.0882	2.5272
H16	3.8963	3.4922	5.2398	2.1861	5.9987	1.1013	6.2844	3.7967	4.3423	5.8692	5.4438	2.5189	2.5368	5.6949	7.0137		1.7872	1.7823	7.0444	5.4655	6.8569
H17	2.5713	2.7713	3.8152	2.1691	4.3552	1.0998	4.7645	3.1152	3.8008	4.6373	4.0509	2.5273	3.0882	3.9404	5.3654	1.7872		1.7811	5.4655	4.0592	5.4773
H18	3.3228	2.8026	4.3942	2.1783	5.3365	1.1031	6.0356	2.5945	3.8065	5.0993	4.2621	3.0919	2.5272	5.0151	6.2016	1.7823	1.7811		6.8569	5.4773	6.6112
H19	3.8963	5.2398	3.4922	5.9987	2.1861	6.2844	1.1013	5.8692	5.4438	3.7967	4.3423	5.6949	7.0137	2.5189	2.5368	7.0444	5.4655	6.8569		1.7872	1.7823
H20	2.5713	3.8152	2.7713	4.3552	2.1691	4.7645	1.0998	4.6373	4.0509	3.1152	3.8008	3.9404	5.3654	2.5273	3.0882	5.4655	4.0592	5.4773	1.7872		1.7811
H21	3.3228	4.3942	2.8026	5.3365	2.1783	6.0356	1.1031	5.0993	4.2621	2.5945	3.8065	5.0151	6.2016	3.0919	2.5272	6.8569	5.4773	6.6112	1.7823	1.7811

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	108.204	O1	C2	H8	110.183
O1	C2	H9	110.233	O1	C3	C5	108.204
O1	C3	H10	110.183	O1	C3	H11	110.233
C2	O1	C3	112.028	C2	C4	C6	112.200
C2	C4	H12	108.294	C2	C4	H13	108.392
C3	C5	C7	112.200	C3	C5	H14	108.294
C3	C5	H15	108.392	C4	C2	H8	110.140
C4	C2	H9	110.807	C4	C6	H16	111.442
C4	C6	H17	110.185	C4	C6	H18	110.709
C5	C3	H10	110.140	C5	C3	H11	110.807
C5	C7	H19	111.442	C5	C7	H20	110.185
C5	C7	H21	110.709	C6	C4	H12	110.175
C6	C4	H13	110.546	C7	C5	H14	110.175
C7	C5	H15	110.546	H8	C2	H9	107.282
H10	C3	H11	107.282	H12	C4	H13	107.065
H14	C5	H15	107.065	H16	C6	H17	108.579
H16	C6	H18	107.908	H17	C6	H18	107.906
H19	C7	H20	108.579	H19	C7	H21	107.908
H20	C7	H21	107.906

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/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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