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

Vibrational Frequencies calculated at MP4/3-21G

Rotational Constants (cm^-1) from geometry optimized at MP4/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP4/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP4/3-21G

	hartrees
Energy at 0K	-309.261899
Energy at 298.15K	-309.277702
HF Energy	-308.498209
Nuclear repulsion energy	322.495768

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 MP4/3-21G

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	3136	3041
2	A	3096	3003
3	A	3079	2986
4	A	3040	2948
5	A	3030	2938
6	A	2997	2906
7	A	2967	2877
8	A	1604	1556
9	A	1593	1545
10	A	1573	1526
11	A	1555	1508
12	A	1474	1430
13	A	1448	1405
14	A	1417	1374
15	A	1349	1309
16	A	1282	1243
17	A	1196	1160
18	A	1151	1117
19	A	1046	1015
20	A	966	937
21	A	915	887
22	A	878	851
23	A	759	736
24	A	477	463
25	A	347	337
26	A	274	265
27	A	166	161
28	A	123	119
29	A	48	46
30	B	3136	3041
31	B	3096	3003
32	B	3079	2986
33	B	3040	2948
34	B	3029	2938
35	B	2998	2907
36	B	2961	2871
37	B	1592	1544
38	B	1588	1540
39	B	1573	1525
40	B	1555	1508
41	B	1462	1418
42	B	1415	1373
43	B	1402	1359
44	B	1340	1300
45	B	1280	1242
46	B	1204	1168
47	B	1143	1109
48	B	1085	1052
49	B	1016	985
50	B	965	936
51	B	858	832
52	B	807	783
53	B	496	481
54	B	324	314
55	B	245	238
56	B	179	173
57	B	66	64

Unscaled Zero Point Vibrational Energy (zpe) 42958.3 cm^-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 41661.0 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 MP4/3-21G

A	B	C
0.16587	0.03805	0.03597

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

Geometric Data calculated at MP4/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.125
C2	0.032	1.224	0.948
C3	-0.032	-1.224	0.948
C4	0.000	2.400	-0.051
C5	0.000	-2.400	-0.051
C6	-1.288	2.344	-0.918
C7	1.288	-2.344	-0.918
H8	-0.847	1.265	1.617
H9	0.945	1.250	1.571
H10	0.847	-1.265	1.617
H11	-0.945	-1.250	1.571
H12	0.887	2.320	-0.696
H13	0.059	3.350	0.504
H14	-0.887	-2.320	-0.696
H15	-0.059	-3.350	0.504
H16	-1.283	3.126	-1.690
H17	-1.344	1.357	-1.392
H18	-2.179	2.483	-0.286
H19	1.283	-3.126	-1.690
H20	1.344	-1.357	-1.392
H21	2.179	-2.483	-0.286

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		1.4755	1.4755	2.4066	2.4066	2.8710	2.8710	2.1319	2.1320	2.1319	2.1320	2.6160	3.3715	2.6160	3.3715	3.8359	2.4390	3.3287	3.8359	2.4390	3.3287
C2	1.4755		2.4492	1.5431	3.7596	2.5457	4.2182	1.1060	1.1053	2.7031	2.7319	2.1526	2.1716	4.0137	4.5963	3.5082	2.7177	2.8275	5.2394	3.7228	4.4578
C3	1.4755	2.4492		3.7596	1.5431	4.2182	2.5457	2.7031	2.7319	1.1060	1.1053	4.0137	4.5963	2.1526	2.1716	5.2394	3.7228	4.4578	3.5082	2.7177	2.8275
C4	2.4066	1.5431	3.7596		4.8004	1.5543	4.9922	2.1884	2.2011	4.1148	4.1042	1.0996	1.1010	4.8462	5.7768	2.2047	2.1662	2.1930	5.9057	4.2100	5.3522
C5	2.4066	3.7596	1.5431	4.8004		4.9922	1.5543	4.1148	4.1042	2.1884	2.2011	4.8462	5.7768	1.0996	1.1010	5.9057	4.2100	5.3522	2.2047	2.1662	2.1930
C6	2.8710	2.5457	4.2182	1.5543	4.9922		5.3497	2.7908	3.5185	4.9004	4.3850	2.1867	2.2017	4.6870	5.9961	1.0991	1.0960	1.1008	6.0937	4.5666	5.9766
C7	2.8710	4.2182	2.5457	4.9922	1.5543	5.3497		4.9004	4.3850	2.7908	3.5185	4.6870	5.9961	2.1867	2.2017	6.0937	4.5666	5.9766	1.0991	1.0960	1.1008
H8	2.1319	1.1060	2.7031	2.1884	4.1148	2.7908	4.9004		1.7931	3.0446	2.5169	3.0776	2.5313	4.2666	4.8119	3.8203	3.0513	2.6227	5.8956	4.5532	5.1791
H9	2.1320	1.1053	2.7319	2.2011	4.1042	3.5185	4.3850	1.7931		2.5169	3.1339	2.5071	2.5166	4.6085	4.8271	4.3723	3.7452	3.8373	5.4679	3.9664	4.3475
H10	2.1319	2.7031	1.1060	4.1148	2.1884	4.9004	2.7908	3.0446	2.5169		1.7931	4.2666	4.8119	3.0776	2.5313	5.8956	4.5532	5.1791	3.8203	3.0513	2.6227
H11	2.1320	2.7319	1.1053	4.1042	2.2011	4.3850	3.5185	2.5169	3.1339	1.7931		4.6085	4.8271	2.5071	2.5166	5.4679	3.9664	4.3475	4.3723	3.7452	3.8373
H12	2.6160	2.1526	4.0137	1.0996	4.8462	2.1867	4.6870	3.0776	2.5071	4.2666	4.6085		1.7845	4.9681	5.8721	2.5191	2.5274	3.0972	5.5509	3.7707	4.9907
H13	3.3715	2.1716	4.5963	1.1010	5.7768	2.2017	5.9961	2.5313	2.5166	4.8119	4.8271	1.7845		5.8721	6.7004	2.5811	3.0870	2.5260	6.9463	5.2346	6.2559
H14	2.6160	4.0137	2.1526	4.8462	1.0996	4.6870	2.1867	4.2666	4.6085	3.0776	2.5071	4.9681	5.8721		1.7845	5.5509	3.7707	4.9907	2.5191	2.5274	3.0972
H15	3.3715	4.5963	2.1716	5.7768	1.1010	5.9961	2.2017	4.8119	4.8271	2.5313	2.5166	5.8721	6.7004	1.7845		6.9463	5.2346	6.2559	2.5811	3.0870	2.5260
H16	3.8359	3.5082	5.2394	2.2047	5.9057	1.0991	6.0937	3.8203	4.3723	5.8956	5.4679	2.5191	2.5811	5.5509	6.9463		1.7951	1.7858	6.7586	5.2049	6.7392
H17	2.4390	2.7177	3.7228	2.1662	4.2100	1.0960	4.5666	3.0513	3.7452	4.5532	3.9664	2.5274	3.0870	3.7707	5.2346	1.7951		1.7852	5.2049	3.8200	5.3271
H18	3.3287	2.8275	4.4578	2.1930	5.3522	1.1008	5.9766	2.6227	3.8373	5.1791	4.3475	3.0972	2.5260	4.9907	6.2559	1.7858	1.7852		6.7392	5.3271	6.6064
H19	3.8359	5.2394	3.5082	5.9057	2.2047	6.0937	1.0991	5.8956	5.4679	3.8203	4.3723	5.5509	6.9463	2.5191	2.5811	6.7586	5.2049	6.7392		1.7951	1.7858
H20	2.4390	3.7228	2.7177	4.2100	2.1662	4.5666	1.0960	4.5532	3.9664	3.0513	3.7452	3.7707	5.2346	2.5274	3.0870	5.2049	3.8200	5.3271	1.7951		1.7852
H21	3.3287	4.4578	2.8275	5.3522	2.1930	5.9766	1.1008	5.1791	4.3475	2.6227	3.8373	4.9907	6.2559	3.0972	2.5260	6.7392	5.3271	6.6064	1.7858	1.7852

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	105.715		O1	C2	H8	110.527
O1	C2	H9	110.582		O1	C3	C5	105.715
O1	C3	H10	110.527		O1	C3	H11	110.582
C2	O1	C3	112.185		C2	C4	C6	110.551
C2	C4	H12	107.903		C2	C4	H13	109.287
C3	C5	C7	110.551		C3	C5	H14	107.903
C3	C5	H15	109.287		C4	C2	H8	110.307
C4	C2	H9	111.351		C4	C6	H16	111.230
C4	C6	H17	108.401		C4	C6	H18	110.198
C5	C3	H10	110.307		C5	C3	H11	111.351
C5	C7	H19	111.230		C5	C7	H20	108.401
C5	C7	H21	110.198		C6	C4	H12	109.782
C6	C4	H13	110.874		C7	C5	H14	109.782
C7	C5	H15	110.874		H8	C2	H9	108.363
H10	C3	H11	108.363		H12	C4	H13	108.367
H14	C5	H15	108.367		H16	C6	H17	109.728
H16	C6	H18	108.541		H17	C6	H18	108.708
H19	C7	H20	109.728		H19	C7	H21	108.541
H20	C7	H21	108.708

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability