All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-246.554994
Energy at 298.15K	-246.560544
HF Energy	-245.804563
Nuclear repulsion energy	156.176896

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/cc-pVDZ

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'	3213	3060	15.43
2	A'	3039	2894	53.65
3	A'	3031	2887	20.15
4	A'	2201	2097	10.62
5	A'	1518	1446	3.85
6	A'	1498	1426	6.21
7	A'	1477	1406	0.63
8	A'	1412	1345	46.98
9	A'	1233	1174	69.97
10	A'	1181	1125	104.02
11	A'	1018	970	31.66
12	A'	961	916	6.52
13	A'	539	514	0.76
14	A'	380	362	1.58
15	A'	175	167	1.86
16	A"	3114	2966	45.66
17	A"	3080	2933	35.17
18	A"	1489	1418	7.54
19	A"	1263	1203	3.66
20	A"	1185	1129	4.36
21	A"	1037	988	2.51
22	A"	354	337	0.99
23	A"	234	223	3.92
24	A"	88	83	0.05

Unscaled Zero Point Vibrational Energy (zpe) 17358.2 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 16533.7 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/cc-pVDZ

A	B	C
0.96477	0.08173	0.07760

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.135	-0.310	0.000
O2	-0.748	-0.601	0.000
C3	0.000	0.593	0.000
C4	1.435	0.246	0.000
N5	2.591	-0.007	0.000
H6	-2.663	-1.273	0.000
H7	-2.430	0.266	0.899
H8	-2.430	0.266	-0.899
H9	-0.213	1.213	-0.895
H10	-0.213	1.213	0.895

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4175	2.3183	3.6132	4.7366	1.0984	1.1078	1.1078	2.6103	2.6103
O2	1.4175		1.4084	2.3412	3.3918	2.0295	2.0951	2.0951	2.0917	2.0917
C3	2.3183	1.4084		1.4759	2.6600	3.2516	2.6117	2.6117	1.1094	1.1094
C4	3.6132	2.3412	1.4759		1.1842	4.3702	3.9682	3.9682	2.1097	2.1097
N5	4.7366	3.3918	2.6600	1.1842		5.4047	5.1089	5.1089	3.1869	3.1869
H6	1.0984	2.0295	3.2516	4.3702	5.4047		1.7979	1.7979	3.6030	3.6030
H7	1.1078	2.0951	2.6117	3.9682	5.1089	1.7979		1.7981	3.0047	2.4105
H8	1.1078	2.0951	2.6117	3.9682	5.1089	1.7979	1.7981		2.4105	3.0047
H9	2.6103	2.0917	1.1094	2.1097	3.1869	3.6030	3.0047	2.4105		1.7896
H10	2.6103	2.0917	1.1094	2.1097	3.1869	3.6030	2.4105	3.0047	1.7896

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	110.248		O2	C1	H6	106.862
O2	C1	H7	111.540		O2	C1	H8	111.540
O2	C3	C4	108.507		O2	C3	H9	111.806
O2	C3	H10	111.806		C3	C4	N5	178.783
C4	C3	H9	108.553		C4	C3	H10	108.553
H6	C1	H7	109.170		H6	C1	H8	109.170
H7	C1	H8	108.506		H9	C3	H10	107.522

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-246.557864
Energy at 298.15K	-246.563530
HF Energy	-245.806366
Nuclear repulsion energy	159.101763

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/cc-pVDZ

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	3214	3062	15.72
2	A	3174	3023	5.41
3	A	3131	2983	35.78
4	A	3056	2911	32.39
5	A	3047	2902	36.05
6	A	2184	2080	10.80
7	A	1511	1440	9.79
8	A	1492	1421	5.77
9	A	1483	1413	3.33
10	A	1470	1401	1.26
11	A	1391	1325	20.49
12	A	1317	1254	8.69
13	A	1227	1168	62.84
14	A	1188	1131	19.15
15	A	1175	1119	72.13
16	A	1035	986	8.77
17	A	971	925	28.31
18	A	911	868	16.59
19	A	594	566	1.97
20	A	397	378	2.99
21	A	346	330	0.79
22	A	258	246	8.28
23	A	176	168	3.79
24	A	119	114	7.16

Unscaled Zero Point Vibrational Energy (zpe) 17432.8 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 16604.7 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/cc-pVDZ

A	B	C
0.39439	0.11241	0.09482

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.543	-0.785	0.139
O2	1.093	0.429	-0.448
C3	-0.039	0.936	0.213
C4	-1.238	0.072	0.040
N5	-2.179	-0.634	-0.100
H6	2.449	-1.082	-0.407
H7	0.786	-1.587	0.051
H8	1.792	-0.644	1.209
H9	-0.253	1.924	-0.222
H10	0.137	1.063	1.300

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4214	2.3391	2.9122	3.7328	1.0984	1.1059	1.1075	3.2705	2.5962
O2	1.4214		1.4050	2.4078	3.4573	2.0303	2.0984	2.0940	2.0243	2.0904
C3	2.3391	1.4050		1.4877	2.6725	3.2627	2.6590	2.6160	1.1003	1.1086
C4	2.9122	2.4078	1.4877		1.1850	3.8892	2.6172	3.3257	2.1137	2.1109
N5	3.7328	3.4573	2.6725	1.1850		4.6594	3.1178	4.1811	3.2044	3.1938
H6	1.0984	2.0303	3.2627	3.8892	4.6594		1.7970	1.7986	4.0458	3.5859
H7	1.1059	2.0984	2.6590	2.6172	3.1178	1.7970		1.8000	3.6712	2.9997
H8	1.1075	2.0940	2.6160	3.3257	4.1811	1.7986	1.8000		3.5813	2.3795
H9	3.2705	2.0243	1.1003	2.1137	3.2044	4.0458	3.6712	3.5813		1.7916
H10	2.5962	2.0904	1.1086	2.1109	3.1938	3.5859	2.9997	2.3795	1.7916

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	111.701		O2	C1	H6	106.660
O2	C1	H7	111.648		O2	C1	H8	111.186
O2	C3	C4	112.655		O2	C3	H9	107.175
O2	C3	H10	111.992		C3	C4	N5	178.841
C4	C3	H9	108.594		C4	C3	H10	107.897
H6	C1	H7	109.222		H6	C1	H8	109.246
H7	C1	H8	108.824		H9	C3	H10	108.407

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability