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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	-244.935975
Energy at 298.15K	-244.941602
HF Energy	-244.415553
Nuclear repulsion energy	153.909063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3048	16.01
2	A'	3049	2911	34.12
3	A'	3044	2906	15.28
4	A'	2158	2060	14.88
5	A'	1618	1544	2.43
6	A'	1605	1533	6.63
7	A'	1538	1468	2.41
8	A'	1447	1382	28.52
9	A'	1212	1157	10.85
10	A'	1093	1043	92.63
11	A'	942	899	4.47
12	A'	909	868	21.19
13	A'	558	533	0.69
14	A'	377	360	1.86
15	A'	181	173	0.75
16	A"	3102	2962	48.47
17	A"	3076	2937	30.59
18	A"	1589	1517	7.61
19	A"	1295	1237	0.53
20	A"	1190	1136	2.42
21	A"	1086	1037	2.18
22	A"	426	407	0.08
23	A"	235	225	5.25
24	A"	92	88	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	-2.169	-0.413	0.000
O2	-0.714	-0.644	0.000
C3	0.000	0.639	0.000
C4	1.439	0.325	0.000
N5	2.598	0.072	0.000
H6	-2.618	-1.406	0.000
H7	-2.490	0.139	0.893
H8	-2.490	0.139	-0.893
H9	-0.248	1.236	-0.890
H10	-0.248	1.236	0.890

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4736	2.4106	3.6821	4.7911	1.0902	1.0981	1.0981	2.6837	2.6837
O2	1.4736		1.4685	2.3604	3.3877	2.0510	2.1369	2.1369	2.1321	2.1321
C3	2.4106	1.4685		1.4724	2.6589	3.3222	2.6920	2.6920	1.0999	1.0999
C4	3.6821	2.3604	1.4724		1.1865	4.4103	4.0328	4.0328	2.1133	2.1133
N5	4.7911	3.3877	2.6589	1.1865		5.4208	5.1656	5.1656	3.2007	3.2007
H6	1.0902	2.0510	3.3222	4.4103	5.4208		1.7897	1.7897	3.6596	3.6596
H7	1.0981	2.1369	2.6920	4.0328	5.1656	1.7897		1.7868	3.0675	2.4960
H8	1.0981	2.1369	2.6920	4.0328	5.1656	1.7897	1.7868		2.4960	3.0675
H9	2.6837	2.1321	1.0999	2.1133	3.2007	3.6596	3.0675	2.4960		1.7796
H10	2.6837	2.1321	1.0999	2.1133	3.2007	3.6596	2.4960	3.0675	1.7796

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: MP2=FULL/3-21G

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	110.037	O2	C1	H6	105.277
O2	C1	H7	111.560	O2	C1	H8	111.560
O2	C3	C4	106.754	O2	C3	H9	111.412
O2	C3	H10	111.412	C3	C4	N5	179.989
C4	C3	H9	109.630	C4	C3	H10	109.630
H6	C1	H7	109.747	H6	C1	H8	109.747
H7	C1	H8	108.893	H9	C3	H10	107.993

	hartrees
Energy at 0K	-244.939545
Energy at 298.15K	-244.945276
HF Energy	-244.418841
Nuclear repulsion energy	156.825298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3051	16.81
2	A	3158	3015	4.95
3	A	3118	2977	37.85
4	A	3059	2921	25.81
5	A	3057	2919	24.75
6	A	2139	2042	15.58
7	A	1614	1541	7.89
8	A	1590	1518	8.46
9	A	1576	1505	3.23
10	A	1538	1469	1.30
11	A	1422	1358	8.75
12	A	1336	1276	2.37
13	A	1217	1162	3.81
14	A	1192	1138	2.16
15	A	1107	1057	71.14
16	A	1050	1003	18.79
17	A	892	852	26.32
18	A	872	833	13.33
19	A	599	572	1.87
20	A	414	396	1.07
21	A	385	368	3.49
22	A	264	252	9.91
23	A	189	181	4.54
24	A	124	118	9.43

Atom	x (Å)	y (Å)	z (Å)
C1	1.567	-0.809	0.148
O2	1.110	0.459	-0.457
C3	-0.083	0.964	0.226
C4	-1.254	0.072	0.046
N5	-2.165	-0.672	-0.113
H6	2.467	-1.083	-0.402
H7	0.813	-1.598	0.043
H8	1.804	-0.679	1.212
H9	-0.287	1.939	-0.224
H10	0.097	1.096	1.303

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4774	2.4229	2.9564	3.7436	1.0901	1.0962	1.0981	3.3354	2.6687
O2	1.4774		1.4645	2.4478	3.4823	2.0549	2.1379	2.1359	2.0484	2.1284
C3	2.4229	1.4645		1.4834	2.6703	3.3297	2.7204	2.6890	1.0928	1.0997
C4	2.9564	2.4478	1.4834		1.1874	3.9218	2.6569	3.3574	2.1203	2.1101
N5	3.7436	3.4823	2.6703	1.1874		4.6598	3.1227	4.1849	3.2189	3.2016
H6	1.0901	2.0549	3.3297	3.9218	4.6598		1.7892	1.7907	4.0924	3.6428
H7	1.0962	2.1379	2.7204	2.6569	3.1227	1.7892		1.7872	3.7137	3.0588
H8	1.0981	2.1359	2.6890	3.3574	4.1849	1.7907	1.7872		3.6448	2.4639
H9	3.3354	2.0484	1.0928	2.1203	3.2189	4.0924	3.7137	3.6448		1.7858
H10	2.6687	2.1284	1.0997	2.1101	3.2016	3.6428	3.0588	2.4639	1.7858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.892	O2	C1	H6	105.331
O2	C1	H7	111.487	O2	C1	H8	111.208
O2	C3	C4	112.268	O2	C3	H9	105.526
O2	C3	H10	111.414	C3	C4	N5	177.960
C4	C3	H9	109.853	C4	C3	H10	108.639
H6	C1	H7	109.843	H6	C1	H8	109.848
H7	C1	H8	109.069	H9	C3	H10	109.072

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: MP2=FULL/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)