All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

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

	hartrees
Energy at 0K	-246.527881
Energy at 298.15K	-246.533451
HF Energy	-245.786180
Nuclear repulsion energy	156.563798

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'	3236	3049	14.55
2	A'	3069	2892	42.17
3	A'	3049	2873	20.18
4	A'	2231	2102	9.23
5	A'	1578	1487	2.58
6	A'	1561	1471	7.35
7	A'	1528	1440	0.83
8	A'	1450	1366	38.62
9	A'	1255	1182	46.94
10	A'	1187	1119	116.23
11	A'	1014	955	31.13
12	A'	975	919	8.25
13	A'	544	512	1.21
14	A'	384	362	2.35
15	A'	179	168	2.21
16	A"	3141	2959	43.28
17	A"	3092	2914	28.28
18	A"	1553	1463	7.73
19	A"	1291	1216	3.05
20	A"	1210	1141	3.25
21	A"	1066	1004	1.93
22	A"	362	341	1.81
23	A"	236	223	4.79
24	A"	90	85	0.13

Unscaled Zero Point Vibrational Energy (zpe) 17640.0 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 16620.4 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
0.96918	0.08211	0.07793

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	-2.134	-0.338	0.000
O2	-0.737	-0.605	0.000
C3	0.000	0.598	0.000
C4	1.427	0.260	0.000
N5	2.582	0.023	0.000
H6	-2.629	-1.308	0.000
H7	-2.432	0.225	0.894
H8	-2.432	0.225	-0.894
H9	-0.223	1.209	-0.888
H10	-0.223	1.209	0.888

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4213	2.3299	3.6108	4.7294	1.0889	1.0977	1.0977	2.6143	2.6143
O2	1.4213		1.4108	2.3310	3.3784	2.0180	2.0876	2.0876	2.0841	2.0841
C3	2.3299	1.4108		1.4669	2.6453	3.2472	2.6176	2.6176	1.1008	1.1008
C4	3.6108	2.3310	1.4669		1.1787	4.3487	3.9615	3.9615	2.1005	2.1005
N5	4.7294	3.3784	2.6453	1.1787		5.3783	5.0970	5.0970	3.1719	3.1719
H6	1.0889	2.0180	3.2472	4.3487	5.3783		1.7854	1.7854	3.5937	3.5937
H7	1.0977	2.0876	2.6176	3.9615	5.0970	1.7854		1.7872	3.0040	2.4185
H8	1.0977	2.0876	2.6176	3.9615	5.0970	1.7854	1.7872		2.4185	3.0040
H9	2.6143	2.0841	1.1008	2.1005	3.1719	3.5937	3.0040	2.4185		1.7765
H10	2.6143	2.0841	1.1008	2.1005	3.1719	3.5937	2.4185	3.0040	1.7765

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	110.709		O2	C1	H6	106.253
O2	C1	H7	111.297		O2	C1	H8	111.297
O2	C3	C4	108.180		O2	C3	H9	111.559
O2	C3	H10	111.559		C3	C4	N5	178.246
C4	C3	H9	108.948		C4	C3	H10	108.948
H6	C1	H7	109.475		H6	C1	H8	109.475
H7	C1	H8	108.993		H9	C3	H10	107.593

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-246.530654
Energy at 298.15K	-246.536336
HF Energy	-245.788067
Nuclear repulsion energy	159.586520

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	3237	3050	15.04
2	A	3185	3001	4.42
3	A	3158	2976	32.50
4	A	3078	2900	33.07
5	A	3073	2895	23.47
6	A	2215	2087	9.16
7	A	1571	1480	9.39
8	A	1556	1466	7.25
9	A	1543	1454	2.87
10	A	1528	1440	0.10
11	A	1423	1341	15.40
12	A	1339	1262	5.74
13	A	1246	1174	38.83
14	A	1214	1144	9.71
15	A	1185	1116	95.18
16	A	1060	999	6.41
17	A	966	910	32.74
18	A	924	870	17.69
19	A	599	565	2.49
20	A	402	379	3.16
21	A	351	331	1.19
22	A	263	248	10.34
23	A	180	169	4.78
24	A	121	114	8.81

Unscaled Zero Point Vibrational Energy (zpe) 17708.4 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 16684.9 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 MP2=FULL/6-31G*

A	B	C
0.39160	0.11398	0.09565

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	1.538	-0.789	0.141
O2	1.087	0.430	-0.444
C3	-0.050	0.943	0.212
C4	-1.231	0.073	0.040
N5	-2.158	-0.643	-0.100
H6	2.444	-1.064	-0.397
H7	0.792	-1.584	0.032
H8	1.769	-0.652	1.205
H9	-0.256	1.920	-0.233
H10	0.130	1.080	1.288

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4253	2.3510	2.9016	3.7063	1.0889	1.0957	1.0974	3.2700	2.6062
O2	1.4253		1.4089	2.3947	3.4349	2.0191	2.0910	2.0864	2.0162	2.0826
C3	2.3510	1.4089		1.4776	2.6567	3.2588	2.6705	2.6151	1.0922	1.0998
C4	2.9016	2.3947	1.4776		1.1792	3.8716	2.6152	3.2987	2.1069	2.1037
N5	3.7063	3.4349	2.6567	1.1792		4.6307	3.0993	4.1377	3.1948	3.1826
H6	1.0889	2.0191	3.2588	3.8716	4.6307		1.7844	1.7861	4.0270	3.5764
H7	1.0957	2.0910	2.6705	2.6152	3.0993	1.7844		1.7885	3.6671	3.0193
H8	1.0974	2.0864	2.6151	3.2987	4.1377	1.7861	1.7885		3.5744	2.3859
H9	3.2700	2.0162	1.0922	2.1069	3.1948	4.0270	3.6671	3.5744		1.7793
H10	2.6062	2.0826	1.0998	2.1037	3.1826	3.5764	3.0193	2.3859	1.7793

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	112.097		O2	C1	H6	106.074
O2	C1	H7	111.414		O2	C1	H8	110.925
O2	C3	C4	112.092		O2	C3	H9	106.754
O2	C3	H10	111.634		C3	C4	N5	178.729
C4	C3	H9	109.224		C4	C3	H10	108.522
H6	C1	H7	109.529		H6	C1	H8	109.559
H7	C1	H8	109.281		H9	C3	H10	108.526

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability