All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

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

	hartrees
Energy at 0K	-246.568353
Energy at 298.15K	-246.573924
HF Energy	-245.794537
Nuclear repulsion energy	156.735117

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/6-31G**

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'	3262	3048	16.33
2	A'	3090	2888	46.40
3	A'	3073	2871	22.09
4	A'	2233	2086	9.85
5	A'	1577	1474	2.38
6	A'	1560	1458	5.72
7	A'	1526	1426	1.70
8	A'	1448	1353	45.73
9	A'	1254	1171	51.52
10	A'	1189	1111	112.65
11	A'	1016	949	30.16
12	A'	973	910	7.76
13	A'	544	508	1.15
14	A'	383	358	2.21
15	A'	179	167	2.26
16	A"	3168	2960	45.45
17	A"	3120	2916	30.08
18	A"	1552	1450	6.36
19	A"	1289	1204	3.22
20	A"	1210	1131	4.03
21	A"	1063	994	2.25
22	A"	362	338	1.87
23	A"	233	217	4.43
24	A"	88	82	0.10

Unscaled Zero Point Vibrational Energy (zpe) 17694.0 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 16533.2 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/6-31G**

A	B	C
0.97408	0.08218	0.07801

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.132	-0.336	0.000
O2	-0.739	-0.605	0.000
C3	0.000	0.596	0.000
C4	1.427	0.259	0.000
N5	2.581	0.022	0.000
H6	-2.630	-1.299	0.000
H7	-2.429	0.227	0.889
H8	-2.429	0.227	-0.889
H9	-0.220	1.205	-0.884
H10	-0.220	1.205	0.884

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4196	2.3273	3.6086	4.7273	1.0842	1.0929	1.0929	2.6108	2.6108
O2	1.4196		1.4100	2.3313	3.3785	2.0149	2.0828	2.0828	2.0804	2.0804
C3	2.3273	1.4100		1.4662	2.6445	3.2419	2.6125	2.6125	1.0960	1.0960
C4	3.6086	2.3313	1.4662		1.1786	4.3458	3.9568	3.9568	2.0949	2.0949
N5	4.7273	3.3785	2.6445	1.1786		5.3762	5.0924	5.0924	3.1667	3.1667
H6	1.0842	2.0149	3.2419	4.3458	5.3762		1.7773	1.7773	3.5867	3.5867
H7	1.0929	2.0828	2.6125	3.9568	5.0924	1.7773		1.7779	2.9970	2.4161
H8	1.0929	2.0828	2.6125	3.9568	5.0924	1.7773	1.7779		2.4161	2.9970
H9	2.6108	2.0804	1.0960	2.0949	3.1667	3.5867	2.9970	2.4161		1.7687
H10	2.6108	2.0804	1.0960	2.0949	3.1667	3.5867	2.4161	2.9970	1.7687

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	110.666		O2	C1	H6	106.403
O2	C1	H7	111.324		O2	C1	H8	111.324
O2	C3	C4	108.285		O2	C3	H9	111.617
O2	C3	H10	111.617		C3	C4	N5	178.300
C4	C3	H9	108.838		C4	C3	H10	108.838
H6	C1	H7	109.446		H6	C1	H8	109.446
H7	C1	H8	108.852		H9	C3	H10	107.580

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-246.571079
Energy at 298.15K	-246.576771
HF Energy	-245.796397
Nuclear repulsion energy	159.763081

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/6-31G**

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	3263	3049	16.72
2	A	3213	3002	5.51
3	A	3184	2975	34.95
4	A	3101	2897	32.78
5	A	3098	2895	29.51
6	A	2217	2071	9.70
7	A	1572	1469	8.10
8	A	1555	1453	5.84
9	A	1539	1438	2.60
10	A	1526	1426	0.09
11	A	1423	1329	19.25
12	A	1338	1251	5.74
13	A	1245	1163	40.97
14	A	1214	1134	10.43
15	A	1186	1108	95.12
16	A	1057	988	6.51
17	A	968	904	31.02
18	A	924	863	17.29
19	A	599	560	2.41
20	A	401	374	2.83
21	A	351	328	1.17
22	A	262	245	10.05
23	A	180	168	4.62
24	A	120	112	8.56

Unscaled Zero Point Vibrational Energy (zpe) 17767.2 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 16601.7 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/6-31G**

A	B	C
0.39299	0.11404	0.09576

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.537	-0.788	0.141
O2	1.087	0.430	-0.444
C3	-0.049	0.942	0.212
C4	-1.231	0.073	0.040
N5	-2.158	-0.642	-0.100
H6	2.439	-1.065	-0.393
H7	0.793	-1.579	0.035
H8	1.767	-0.651	1.200
H9	-0.256	1.915	-0.228
H10	0.128	1.074	1.284

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4235	2.3476	2.9004	3.7055	1.0842	1.0910	1.0926	3.2638	2.5996
O2	1.4235		1.4081	2.3947	3.4346	2.0160	2.0862	2.0816	2.0138	2.0789
C3	2.3476	1.4081		1.4771	2.6560	3.2531	2.6641	2.6099	1.0874	1.0950
C4	2.9004	2.3947	1.4771		1.1791	3.8666	2.6133	3.2952	2.1012	2.0969
N5	3.7055	3.4346	2.6560	1.1791		4.6254	3.0997	4.1348	3.1895	3.1761
H6	1.0842	2.0160	3.2531	3.8666	4.6254		1.7762	1.7779	4.0209	3.5677
H7	1.0910	2.0862	2.6641	2.6133	3.0997	1.7762		1.7792	3.6578	3.0070
H8	1.0926	2.0816	2.6099	3.2952	4.1348	1.7779	1.7792		3.5656	2.3808
H9	3.2638	2.0138	1.0874	2.1012	3.1895	4.0209	3.6578	3.5656		1.7723
H10	2.5996	2.0789	1.0950	2.0969	3.1761	3.5677	3.0070	2.3808	1.7723

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	112.005		O2	C1	H6	106.227
O2	C1	H7	111.449		O2	C1	H8	110.964
O2	C3	C4	112.177		O2	C3	H9	106.892
O2	C3	H10	111.692		C3	C4	N5	178.662
C4	C3	H9	109.091		C4	C3	H10	108.313
H6	C1	H7	109.493		H6	C1	H8	109.522
H7	C1	H8	109.133		H9	C3	H10	108.591

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability