All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-246.584192
Energy at 298.15K	-246.589681
HF Energy	-245.801353
Nuclear repulsion energy	156.489272

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/6-31+G**

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'	3262	3063	13.07
2	A'	3089	2901	55.91
3	A'	3078	2891	23.32
4	A'	2220	2085	8.03
5	A'	1562	1467	4.41
6	A'	1547	1453	4.85
7	A'	1514	1422	0.50
8	A'	1437	1349	40.97
9	A'	1245	1169	45.29
10	A'	1173	1102	127.83
11	A'	999	938	32.58
12	A'	967	908	10.30
13	A'	533	501	0.83
14	A'	376	353	1.57
15	A'	173	163	2.02
16	A"	3169	2977	38.93
17	A"	3129	2938	23.43
18	A"	1539	1445	8.04
19	A"	1277	1199	3.34
20	A"	1200	1127	4.92
21	A"	1051	987	2.78
22	A"	337	316	1.02
23	A"	223	210	4.94
24	A"	80	75	0.16

Unscaled Zero Point Vibrational Energy (zpe) 17589.7 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 16520.2 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/6-31+G**

A	B	C
0.97210	0.08188	0.07774

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.138	-0.347	0.000
O2	-0.737	-0.608	0.000
C3	0.000	0.599	0.000
C4	1.428	0.266	0.000
N5	2.584	0.035	0.000
H6	-2.626	-1.315	0.000
H7	-2.430	0.213	0.892
H8	-2.430	0.213	-0.892
H9	-0.224	1.201	-0.887
H10	-0.224	1.201	0.887

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4249	2.3378	3.6180	4.7376	1.0841	1.0926	1.0926	2.6164	2.6164
O2	1.4249		1.4145	2.3348	3.3831	2.0169	2.0824	2.0824	2.0792	2.0792
C3	2.3378	1.4145		1.4662	2.6454	3.2495	2.6175	2.6175	1.0953	1.0953
C4	3.6180	2.3348	1.4662		1.1795	4.3513	3.9603	3.9603	2.0952	2.0952
N5	4.7376	3.3831	2.6454	1.1795		5.3824	5.0966	5.0966	3.1678	3.1678
H6	1.0841	2.0169	3.2495	4.3513	5.3824		1.7795	1.7795	3.5897	3.5897
H7	1.0926	2.0824	2.6175	3.9603	5.0966	1.7795		1.7834	3.0016	2.4175
H8	1.0926	2.0824	2.6175	3.9603	5.0966	1.7795	1.7834		2.4175	3.0016
H9	2.6164	2.0792	1.0953	2.0952	3.1678	3.5897	3.0016	2.4175		1.7747
H10	2.6164	2.0792	1.0953	2.0952	3.1678	3.5897	2.4175	3.0016	1.7747

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	110.836		O2	C1	H6	106.199
O2	C1	H7	110.924		O2	C1	H8	110.924
O2	C3	C4	108.276		O2	C3	H9	111.242
O2	C3	H10	111.242		C3	C4	N5	178.193
C4	C3	H9	108.902		C4	C3	H10	108.902
H6	C1	H7	109.672		H6	C1	H8	109.672
H7	C1	H8	109.398		H9	C3	H10	108.226

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-246.586905
Energy at 298.15K	-246.592541
HF Energy	-245.802987
Nuclear repulsion energy	159.551045

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/6-31+G**

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	3262	3064	13.49
2	A	3216	3021	3.11
3	A	3183	2990	29.85
4	A	3099	2911	28.26
5	A	3096	2908	38.45
6	A	2202	2069	7.82
7	A	1558	1464	9.37
8	A	1543	1449	7.25
9	A	1527	1434	3.10
10	A	1515	1423	0.30
11	A	1414	1328	18.61
12	A	1329	1248	5.62
13	A	1238	1162	40.39
14	A	1205	1131	8.24
15	A	1173	1102	103.62
16	A	1048	984	7.13
17	A	954	896	38.79
18	A	915	860	16.08
19	A	591	555	2.23
20	A	392	368	3.24
21	A	337	316	0.88
22	A	255	240	10.65
23	A	174	163	4.73
24	A	118	111	9.02

Unscaled Zero Point Vibrational Energy (zpe) 17672.1 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 16597.7 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=FULL/6-31+G**

A	B	C
0.39006	0.11413	0.09548

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.534	-0.796	0.139
O2	1.094	0.435	-0.435
C3	-0.052	0.949	0.209
C4	-1.229	0.071	0.038
N5	-2.158	-0.644	-0.099
H6	2.450	-1.058	-0.380
H7	0.793	-1.584	-0.004
H8	1.736	-0.674	1.205
H9	-0.259	1.915	-0.243
H10	0.121	1.088	1.281

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4280	2.3593	2.8975	3.7032	1.0842	1.0910	1.0926	3.2732	2.6179
O2	1.4280		1.4112	2.3978	3.4426	2.0177	2.0862	2.0815	2.0142	2.0779
C3	2.3593	1.4112		1.4780	2.6582	3.2608	2.6784	2.6122	1.0871	1.0950
C4	2.8975	2.3978	1.4780		1.1803	3.8703	2.6128	3.2726	2.1028	2.0986
N5	3.7032	3.4426	2.6582	1.1803		4.6352	3.0988	4.1073	3.1900	3.1781
H6	1.0842	2.0177	3.2608	3.8703	4.6352		1.7784	1.7800	4.0244	3.5758
H7	1.0910	2.0862	2.6784	2.6128	3.0988	1.7784		1.7838	3.6617	3.0404
H8	1.0926	2.0815	2.6122	3.2726	4.1073	1.7800	1.7838		3.5753	2.3914
H9	3.2732	2.0142	1.0871	2.1028	3.1900	4.0244	3.6617	3.5753		1.7758
H10	2.6179	2.0779	1.0950	2.0986	3.1781	3.5758	3.0404	2.3914	1.7758

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	112.392		O2	C1	H6	106.058
O2	C1	H7	111.120		O2	C1	H8	110.636
O2	C3	C4	112.161		O2	C3	H9	106.737
O2	C3	H10	111.385		C3	C4	N5	179.191
C4	C3	H9	109.172		C4	C3	H10	108.385
H6	C1	H7	109.692		H6	C1	H8	109.714
H7	C1	H8	109.561		H9	C3	H10	108.936

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability