All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-45.452836
Energy at 298.15K	-45.458296
HF Energy	-44.722248
Nuclear repulsion energy	84.724153

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/CEP-121G*

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'	3211	3059	19.28
2	A'	3041	2897	50.14
3	A'	3035	2892	35.05
4	A'	2153	2051	10.62
5	A'	1551	1478	3.15
6	A'	1537	1464	7.98
7	A'	1506	1435	0.52
8	A'	1427	1360	40.95
9	A'	1236	1178	41.22
10	A'	1160	1105	133.02
11	A'	993	947	37.96
12	A'	946	902	7.51
13	A'	524	499	0.58
14	A'	375	358	1.41
15	A'	171	163	1.78
16	A"	3119	2972	47.35
17	A"	3093	2947	35.21
18	A"	1525	1453	8.01
19	A"	1261	1202	2.62
20	A"	1187	1131	4.32
21	A"	1046	997	3.45
22	A"	333	317	0.75
23	A"	225	214	4.85
24	A"	80	76	0.06

Unscaled Zero Point Vibrational Energy (zpe) 17366.7 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 16547.0 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 MP2/CEP-121G*

A	B	C
0.95790	0.08083	0.07673

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.154	-0.318	0.000
O2	-0.748	-0.611	0.000
C3	0.000	0.600	0.000
C4	1.443	0.251	0.000
N5	2.602	0.007	0.000
H6	-2.661	-1.283	0.000
H7	-2.437	0.250	0.897
H8	-2.437	0.250	-0.897
H9	-0.213	1.206	-0.894
H10	-0.213	1.206	0.894

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4356	2.3412	3.6411	4.7673	1.0903	1.0991	1.0991	2.6244	2.6244
O2	1.4356		1.4235	2.3545	3.4074	2.0271	2.0970	2.0970	2.0945	2.0945
C3	2.3412	1.4235		1.4841	2.6691	3.2597	2.6204	2.6204	1.1009	1.1009
C4	3.6411	2.3545	1.4841		1.1853	4.3808	3.9819	3.9819	2.1100	2.1100
N5	4.7673	3.4074	2.6691	1.1853		5.4192	5.1244	5.1244	3.1881	3.1881
H6	1.0903	2.0271	3.2597	4.3808	5.4192		1.7904	1.7904	3.6036	3.6036
H7	1.0991	2.0970	2.6204	3.9819	5.1244	1.7904		1.7950	3.0114	2.4205
H8	1.0991	2.0970	2.6204	3.9819	5.1244	1.7904	1.7950		2.4205	3.0114
H9	2.6244	2.0945	1.1009	2.1100	3.1881	3.6036	3.0114	2.4205		1.7880
H10	2.6244	2.0945	1.1009	2.1100	3.1881	3.6036	2.4205	3.0114	1.7880

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	109.941		O2	C1	H6	105.937
O2	C1	H7	110.952		O2	C1	H8	110.952
O2	C3	C4	108.130		O2	C3	H9	111.499
O2	C3	H10	111.499		C3	C4	N5	178.282
C4	C3	H9	108.516		C4	C3	H10	108.516
H6	C1	H7	109.724		H6	C1	H8	109.724
H7	C1	H8	109.491		H9	C3	H10	108.593

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-45.456171
Energy at 298.15K	-45.461802
HF Energy	-44.723912
Nuclear repulsion energy	86.376448

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/CEP-121G*

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	3210	3059	20.50
2	A	3178	3028	6.37
3	A	3135	2987	38.11
4	A	3061	2916	34.23
5	A	3044	2900	40.09
6	A	2136	2035	10.79
7	A	1545	1472	11.23
8	A	1530	1458	7.46
9	A	1523	1451	1.75
10	A	1507	1436	0.46
11	A	1403	1337	19.96
12	A	1317	1255	4.42
13	A	1226	1168	38.60
14	A	1194	1138	8.94
15	A	1162	1107	107.93
16	A	1045	996	7.97
17	A	944	900	37.77
18	A	895	853	21.24
19	A	587	559	1.85
20	A	398	379	3.86
21	A	331	315	1.26
22	A	259	247	9.45
23	A	179	171	4.59
24	A	118	113	8.51

Unscaled Zero Point Vibrational Energy (zpe) 17463.6 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 16639.3 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/CEP-121G*

A	B	C
0.38283	0.11319	0.09458

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.529	-0.809	0.141
O2	1.105	0.436	-0.442
C3	-0.041	0.958	0.213
C4	-1.238	0.078	0.038
N5	-2.169	-0.644	-0.101
H6	2.464	-1.068	-0.356
H7	0.787	-1.598	-0.030
H8	1.701	-0.691	1.221
H9	-0.248	1.932	-0.236
H10	0.132	1.085	1.292

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4392	2.3645	2.9074	3.7093	1.0904	1.0969	1.0992	3.2883	2.6202
O2	1.4392		1.4192	2.4185	3.4643	2.0289	2.1004	2.0955	2.0271	2.0919
C3	2.3645	1.4192		1.4960	2.6817	3.2712	2.6975	2.6015	1.0926	1.1005
C4	2.9074	2.4185	1.4960		1.1859	3.8953	2.6292	3.2600	2.1195	2.1135
N5	3.7093	3.4643	2.6817	1.1859		4.6593	3.1065	4.0895	3.2156	3.1981
H6	1.0904	2.0289	3.2712	3.8953	4.6593		1.7896	1.7916	4.0456	3.5766
H7	1.0969	2.1004	2.6975	2.6292	3.1065	1.7896		1.7950	3.6843	3.0626
H8	1.0992	2.0955	2.6015	3.2600	4.0895	1.7916	1.7950		3.5780	2.3714
H9	3.2883	2.0271	1.0926	2.1195	3.2156	4.0456	3.6843	3.5780		1.7883
H10	2.6202	2.0919	1.1005	2.1135	3.1981	3.5766	3.0626	2.3714	1.7883

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	111.622		O2	C1	H6	105.830
O2	C1	H7	111.111		O2	C1	H8	110.566
O2	C3	C4	112.093		O2	C3	H9	106.894
O2	C3	H10	111.621		C3	C4	N5	178.539
C4	C3	H9	108.920		C4	C3	H10	108.001
H6	C1	H7	109.804		H6	C1	H8	109.819
H7	C1	H8	109.645		H9	C3	H10	109.257

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability