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

Vibrational Frequencies calculated at MP4=FULL/6-31G*

Rotational Constants (cm^-1) from geometry optimized at MP4=FULL/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4=FULL/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP4=FULL/6-31G*

	hartrees
Energy at 0K	-311.317612
Energy at 298.15K	-311.333407
HF Energy	-310.211609
Nuclear repulsion energy	325.291590

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 MP4=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3162	3041
2	A	3133	3013
3	A	3101	2982
4	A	3059	2942
5	A	3055	2937
6	A	3016	2900
7	A	2981	2867
8	A	1578	1517
9	A	1556	1496
10	A	1542	1482
11	A	1529	1471
12	A	1477	1421
13	A	1455	1399
14	A	1411	1357
15	A	1338	1286
16	A	1286	1236
17	A	1209	1163
18	A	1169	1124
19	A	1111	1069
20	A	970	932
21	A	941	905
22	A	926	890
23	A	769	739
24	A	489	471
25	A	343	330
26	A	279	268
27	A	164	158
28	A	117	112
29	A	42	40
30	B	3162	3041
31	B	3133	3013
32	B	3100	2981
33	B	3059	2941
34	B	3055	2938
35	B	3014	2898
36	B	2972	2858
37	B	1559	1499
38	B	1555	1495
39	B	1541	1482
40	B	1529	1471
41	B	1458	1402
42	B	1428	1373
43	B	1400	1346
44	B	1330	1279
45	B	1296	1246
46	B	1214	1167
47	B	1184	1138
48	B	1138	1094
49	B	1048	1008
50	B	955	919
51	B	904	869
52	B	802	772
53	B	508	489
54	B	329	317
55	B	233	224
56	B	168	162
57	B	77	74

Unscaled Zero Point Vibrational Energy (zpe) 43179.0 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 41520.9 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 MP4=FULL/6-31G*

A	B	C
0.17677	0.03760	0.03570

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

Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.109
C2	0.020	1.181	0.902
C3	-0.020	-1.181	0.902
C4	0.000	2.377	-0.035
C5	0.000	-2.377	-0.035
C6	-1.267	2.430	-0.889
C7	1.267	-2.430	-0.889
H8	-0.861	1.203	1.574
H9	0.923	1.195	1.540
H10	0.861	-1.203	1.574
H11	-0.923	-1.195	1.540
H12	0.889	2.323	-0.680
H13	0.095	3.293	0.567
H14	-0.889	-2.323	-0.680
H15	-0.095	-3.293	0.567
H16	-1.254	3.295	-1.565
H17	-1.359	1.520	-1.490
H18	-2.161	2.510	-0.254
H19	1.254	-3.295	-1.565
H20	1.359	-1.520	-1.490
H21	2.161	-2.510	-0.254

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		1.4229	1.4229	2.3817	2.3817	2.9169	2.9169	2.0809	2.0803	2.0809	2.0803	2.6097	3.3265	2.6097	3.3265	3.9027	2.5917	3.3320	3.9027	2.5917	3.3320
C2	1.4229		2.3631	1.5198	3.6801	2.5344	4.2200	1.1071	1.1060	2.6155	2.6352	2.1363	2.1398	3.9511	4.4888	3.4893	2.7822	2.8030	5.2580	3.8492	4.4216
C3	1.4229	2.3631		3.6801	1.5198	4.2200	2.5344	2.6155	2.6352	1.1071	1.1060	3.9511	4.4888	2.1363	2.1398	5.2580	3.8492	4.4216	3.4893	2.7822	2.8030
C4	2.3817	1.5198	3.6801		4.7545	1.5286	5.0445	2.1700	2.1750	4.0180	4.0122	1.0994	1.1007	4.8270	5.7034	2.1803	2.1679	2.1758	6.0070	4.3764	5.3483
C5	2.3817	3.6801	1.5198	4.7545		5.0445	1.5286	4.0180	4.0122	2.1700	2.1750	4.8270	5.7034	1.0994	1.1007	6.0070	4.3764	5.3483	2.1803	2.1679	2.1758
C6	2.9169	2.5344	4.2200	1.5286	5.0445		5.4817	2.7812	3.4958	4.8773	4.3776	2.1685	2.1727	4.7732	6.0213	1.0974	1.0952	1.0988	6.2922	4.7817	6.0467
C7	2.9169	4.2200	2.5344	5.0445	1.5286	5.4817		4.8773	4.3776	2.7812	3.4958	4.7732	6.0213	2.1685	2.1727	6.2922	4.7817	6.0467	1.0974	1.0952	1.0988
H8	2.0809	1.1071	2.6155	2.1700	4.0180	2.7812	4.8773		1.7839	2.9575	2.3991	3.0652	2.5096	4.1847	4.6704	3.7922	3.1204	2.5963	5.8777	4.6612	5.1238
H9	2.0803	1.1060	2.6352	2.1750	4.0122	3.4958	4.3776	1.7839		2.3991	3.0207	2.4905	2.4563	4.5380	4.7046	4.3344	3.8075	3.8022	5.4691	4.0923	4.2992
H10	2.0809	2.6155	1.1071	4.0180	2.1700	4.8773	2.7812	2.9575	2.3991		1.7839	4.1847	4.6704	3.0652	2.5096	5.8777	4.6612	5.1238	3.7922	3.1204	2.5963
H11	2.0803	2.6352	1.1060	4.0122	2.1750	4.3776	3.4958	2.3991	3.0207	1.7839		4.5380	4.7046	2.4905	2.4563	5.4691	4.0923	4.2992	4.3344	3.8075	3.8022
H12	2.6097	2.1363	3.9511	1.0994	4.8270	2.1685	4.7732	3.0652	2.4905	4.1847	4.5380		1.7684	4.9748	5.8371	2.5136	2.5209	3.0846	5.6989	3.9557	5.0162
H13	3.3265	2.1398	4.4888	1.1007	5.7034	2.1727	6.0213	2.5096	2.4563	4.6704	4.7046	1.7684		5.8371	6.5897	2.5231	3.0813	2.5252	7.0209	5.3852	6.2149
H14	2.6097	3.9511	2.1363	4.8270	1.0994	4.7732	2.1685	4.1847	4.5380	3.0652	2.4905	4.9748	5.8371		1.7684	5.6989	3.9557	5.0162	2.5136	2.5209	3.0846
H15	3.3265	4.4888	2.1398	5.7034	1.1007	6.0213	2.1727	4.6704	4.7046	2.5096	2.4563	5.8371	6.5897	1.7684		7.0209	5.3852	6.2149	2.5231	3.0813	2.5252
H16	3.9027	3.4893	5.2580	2.1803	6.0070	1.0974	6.2922	3.7922	4.3344	5.8777	5.4691	2.5136	2.5231	5.6989	7.0209		1.7795	1.7760	7.0509	5.4788	6.8614
H17	2.5917	2.7822	3.8492	2.1679	4.3764	1.0952	4.7817	3.1204	3.8075	4.6612	4.0923	2.5209	3.0813	3.9557	5.3852	1.7795		1.7752	5.4788	4.0781	5.4919
H18	3.3320	2.8030	4.4216	2.1758	5.3483	1.0988	6.0467	2.5963	3.8022	5.1238	4.2992	3.0846	2.5252	5.0162	6.2149	1.7760	1.7752		6.8614	5.4919	6.6242
H19	3.9027	5.2580	3.4893	6.0070	2.1803	6.2922	1.0974	5.8777	5.4691	3.7922	4.3344	5.6989	7.0209	2.5136	2.5231	7.0509	5.4788	6.8614		1.7795	1.7760
H20	2.5917	3.8492	2.7822	4.3764	2.1679	4.7817	1.0952	4.6612	4.0923	3.1204	3.8075	3.9557	5.3852	2.5209	3.0813	5.4788	4.0781	5.4919	1.7795		1.7752
H21	3.3320	4.4216	2.8030	5.3483	2.1758	6.0467	1.0988	5.1238	4.2992	2.5963	3.8022	5.0162	6.2149	3.0846	2.5252	6.8614	5.4919	6.6242	1.7760	1.7752

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	108.021		O1	C2	H8	110.048
O1	C2	H9	110.065		O1	C3	C5	108.021
O1	C3	H10	110.048		O1	C3	H11	110.065
C2	O1	C3	112.275		C2	C4	C6	112.485
C2	C4	H12	108.231		C2	C4	H13	108.428
C3	C5	C7	112.485		C3	C5	H14	108.231
C3	C5	H15	108.428		C4	C2	H8	110.413
C4	C2	H9	110.869		C4	C6	H16	111.196
C4	C6	H17	110.338		C4	C6	H18	110.747
C5	C3	H10	110.413		C5	C3	H11	110.869
C5	C7	H19	111.196		C5	C7	H20	110.338
C5	C7	H21	110.747		C6	C4	H12	110.140
C6	C4	H13	110.388		C7	C5	H14	110.140
C7	C5	H15	110.388		H8	C2	H9	107.433
H10	C3	H11	107.433		H12	C4	H13	106.986
H14	C5	H15	106.986		H16	C6	H17	108.504
H16	C6	H18	107.933		H17	C6	H18	108.016
H19	C7	H20	108.504		H19	C7	H21	107.933
H20	C7	H21	108.016

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability