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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

	hartrees
Energy at 0K	-246.605161
Energy at 298.15K	-246.610656
HF Energy	-245.818783
Nuclear repulsion energy	155.649420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3069	12.85
2	A'	3031	2907	53.17
3	A'	3025	2901	20.90
4	A'	2175	2086	8.57
5	A'	1498	1437	6.48
6	A'	1484	1423	3.27
7	A'	1458	1398	0.11
8	A'	1390	1333	34.70
9	A'	1212	1163	39.51
10	A'	1143	1096	135.03
11	A'	986	946	25.89
12	A'	952	913	10.24
13	A'	529	507	1.23
14	A'	375	359	1.74
15	A'	173	166	2.39
16	A"	3108	2980	34.95
17	A"	3074	2948	20.52
18	A"	1483	1422	7.90
19	A"	1251	1199	2.67
20	A"	1169	1121	3.60
21	A"	1025	983	1.90
22	A"	343	329	1.39
23	A"	224	215	3.56
24	A"	86	83	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-2.147	-0.326	0.000
O2	-0.746	-0.615	0.000
C3	0.000	0.592	0.000
C4	1.438	0.259	0.000
N5	2.600	0.024	0.000
H6	-2.664	-1.293	0.000
H7	-2.431	0.247	0.901
H8	-2.431	0.247	-0.901
H9	-0.225	1.202	-0.897
H10	-0.225	1.202	0.897

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4310	2.3352	3.6319	4.7595	1.0964	1.1051	1.1051	2.6141	2.6141
O2	1.4310		1.4192	2.3514	3.4056	2.0347	2.0971	2.0971	2.0920	2.0920
C3	2.3352	1.4192		1.4758	2.6612	3.2637	2.6160	2.6160	1.1072	1.1072
C4	3.6319	2.3514	1.4758		1.1857	4.3852	3.9726	3.9726	2.1110	2.1110
N5	4.7595	3.4056	2.6612	1.1857		5.4258	5.1161	5.1161	3.1889	3.1889
H6	1.0964	2.0347	3.2637	4.3852	5.4258		1.7993	1.7993	3.6025	3.6025
H7	1.1051	2.0971	2.6160	3.9726	5.1161	1.7993		1.8023	3.0023	2.4045
H8	1.1051	2.0971	2.6160	3.9726	5.1161	1.7993	1.8023		2.4045	3.0023
H9	2.6141	2.0920	1.1072	2.1110	3.1889	3.6025	3.0023	2.4045		1.7936
H10	2.6141	2.0920	1.1072	2.1110	3.1889	3.6025	2.4045	3.0023	1.7936

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.031	O2	C1	H6	106.476
O2	C1	H7	110.909	O2	C1	H8	110.909
O2	C3	C4	108.616	O2	C3	H9	111.199
O2	C3	H10	111.199	C3	C4	N5	178.363
C4	C3	H9	108.790	C4	C3	H10	108.790
H6	C1	H7	109.626	H6	C1	H8	109.626
H7	C1	H8	109.254	H9	C3	H10	108.191

	hartrees
Energy at 0K	-246.607782
Energy at 298.15K	-246.613388
HF Energy	-245.820201
Nuclear repulsion energy	158.724435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3069	13.45
2	A	3160	3031	3.07
3	A	3121	2993	27.24
4	A	3046	2921	26.00
5	A	3037	2913	36.26
6	A	2157	2069	8.64
7	A	1497	1435	8.96
8	A	1485	1424	7.87
9	A	1468	1407	2.65
10	A	1457	1397	0.92
11	A	1368	1312	15.56
12	A	1299	1246	5.45
13	A	1207	1157	32.85
14	A	1171	1123	6.26
15	A	1140	1093	107.62
16	A	1021	979	7.56
17	A	939	900	33.48
18	A	900	863	13.23
19	A	586	562	1.90
20	A	388	372	3.02
21	A	337	323	0.80
22	A	252	242	9.42
23	A	174	166	4.21
24	A	114	109	8.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.532	-0.803	0.140
O2	1.102	0.436	-0.441
C3	-0.044	0.951	0.211
C4	-1.235	0.076	0.038
N5	-2.169	-0.643	-0.101
H6	2.447	-1.091	-0.392
H7	0.767	-1.588	0.013
H8	1.752	-0.673	1.215
H9	-0.254	1.933	-0.237
H10	0.132	1.082	1.296

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4344	2.3592	2.9052	3.7120	1.0966	1.1036	1.1049	3.2886	2.6172
O2	1.4344		1.4160	2.4132	3.4613	2.0352	2.1013	2.0959	2.0299	2.0917
C3	2.3592	1.4160		1.4881	2.6743	3.2770	2.6724	2.6208	1.0990	1.1066
C4	2.9052	2.4132	1.4881		1.1864	3.8864	2.6029	3.2964	2.1177	2.1127
N5	3.7120	3.4613	2.6743	1.1864		4.6464	3.0856	4.1354	3.2120	3.1969
H6	1.0966	2.0352	3.2770	3.8864	4.6464		1.7985	1.7997	4.0571	3.5956
H7	1.1036	2.1013	2.6724	2.6029	3.0856	1.7985		1.8034	3.6736	3.0292
H8	1.1049	2.0959	2.6208	3.2964	4.1354	1.7997	1.8034		3.5940	2.3894
H9	3.2886	2.0299	1.0990	2.1177	3.2120	4.0571	3.6736	3.5940		1.7947
H10	2.6172	2.0917	1.1066	2.1127	3.1969	3.5956	3.0292	2.3894	1.7947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.727	O2	C1	H6	106.291
O2	C1	H7	111.104	O2	C1	H8	110.584
O2	C3	C4	112.374	O2	C3	H9	106.956
O2	C3	H10	111.441	C3	C4	N5	178.716
C4	C3	H9	108.952	C4	C3	H10	108.126
H6	C1	H7	109.653	H6	C1	H8	109.674
H7	C1	H8	109.482	H9	C3	H10	108.919

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)