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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	-247.008129
Energy at 298.15K	-247.013701
HF Energy	-246.761992
Nuclear repulsion energy	156.769677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3034	18.16
2	A'	3040	2883	51.38
3	A'	3024	2868	22.60
4	A'	2318	2199	1.71
5	A'	1564	1483	2.64
6	A'	1546	1466	7.54
7	A'	1518	1440	1.03
8	A'	1445	1370	46.25
9	A'	1247	1183	43.95
10	A'	1176	1115	134.05
11	A'	1006	954	32.73
12	A'	964	914	7.63
13	A'	546	518	1.46
14	A'	382	362	2.29
15	A'	181	172	2.29
16	A"	3096	2936	51.32
17	A"	3056	2898	34.47
18	A"	1537	1458	7.17
19	A"	1284	1218	3.31
20	A"	1204	1142	3.41
21	A"	1059	1004	1.84
22	A"	374	355	1.94
23	A"	234	222	4.58
24	A"	90	85	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-2.133	-0.356	0.000
O2	-0.737	-0.606	0.000
C3	0.000	0.594	0.000
C4	1.433	0.269	0.000
N5	2.578	0.045	0.000
H6	-2.621	-1.329	0.000
H7	-2.440	0.205	0.893
H8	-2.440	0.205	-0.893
H9	-0.222	1.206	-0.887
H10	-0.222	1.206	0.887

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4179	2.3347	3.6201	4.7276	1.0891	1.0982	1.0982	2.6223	2.6223
O2	1.4179		1.4078	2.3396	3.3781	2.0182	2.0869	2.0869	2.0820	2.0820
C3	2.3347	1.4078		1.4693	2.6356	3.2509	2.6276	2.6276	1.1006	1.1006
C4	3.6201	2.3396	1.4693		1.1665	4.3577	3.9755	3.9755	2.0989	2.0989
N5	4.7276	3.3781	2.6356	1.1665		5.3774	5.0995	5.0995	3.1586	3.1586
H6	1.0891	2.0182	3.2509	4.3577	5.3774		1.7842	1.7842	3.6014	3.6014
H7	1.0982	2.0869	2.6276	3.9755	5.0995	1.7842		1.7859	3.0150	2.4337
H8	1.0982	2.0869	2.6276	3.9755	5.0995	1.7842	1.7859		2.4337	3.0150
H9	2.6223	2.0820	1.1006	2.0989	3.1586	3.6014	3.0150	2.4337		1.7737
H10	2.6223	2.0820	1.1006	2.0989	3.1586	3.6014	2.4337	3.0150	1.7737

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B2PLYP=FULL/6-31G*

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	111.424	O2	C1	H6	106.487
O2	C1	H7	111.443	O2	C1	H8	111.443
O2	C3	C4	108.803	O2	C3	H9	111.619
O2	C3	H10	111.619	C3	C4	N5	178.306
C4	C3	H9	108.671	C4	C3	H10	108.671
H6	C1	H7	109.310	H6	C1	H8	109.310
H7	C1	H8	108.795	H9	C3	H10	107.374

	hartrees
Energy at 0K	-247.010646
Energy at 298.15K	-247.016316
HF Energy	-246.764145
Nuclear repulsion energy	159.595132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3036	18.89
2	A	3155	2993	6.03
3	A	3118	2957	37.67
4	A	3051	2894	42.26
5	A	3045	2888	26.28
6	A	2300	2181	1.86
7	A	1557	1477	9.20
8	A	1540	1460	6.38
9	A	1528	1449	3.02
10	A	1516	1438	0.24
11	A	1420	1347	18.96
12	A	1335	1266	6.72
13	A	1240	1176	35.63
14	A	1206	1143	7.84
15	A	1174	1113	111.18
16	A	1054	999	7.13
17	A	956	907	32.45
18	A	909	862	20.64
19	A	599	568	2.06
20	A	397	377	2.65
21	A	362	343	1.32
22	A	259	246	10.49
23	A	180	170	4.05
24	A	120	114	8.83

Atom	x (Å)	y (Å)	z (Å)
C1	1.584	-0.759	0.137
O2	1.071	0.426	-0.444
C3	-0.058	0.923	0.209
C4	-1.255	0.057	0.041
N5	-2.176	-0.640	-0.096
H6	2.481	-1.014	-0.427
H7	0.869	-1.588	0.070
H8	1.853	-0.605	1.191
H9	-0.276	1.901	-0.224
H10	0.110	1.054	1.289

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4165	2.3523	2.9560	3.7695	1.0894	1.0970	1.0985	3.2667	2.6058
O2	1.4165		1.3958	2.4045	3.4349	2.0158	2.0888	2.0851	2.0099	2.0785
C3	2.3523	1.3958		1.4868	2.6496	3.2566	2.6809	2.6363	1.0919	1.1003
C4	2.9560	2.4045	1.4868		1.1629	3.9146	2.6872	3.3790	2.1050	2.1008
N5	3.7695	3.4349	2.6496	1.1629		4.6835	3.1939	4.2293	3.1755	3.1642
H6	1.0894	2.0158	3.2566	3.9146	4.6835		1.7814	1.7833	4.0181	3.5840
H7	1.0970	2.0888	2.6809	2.6872	3.1939	1.7814		1.7863	3.6848	3.0078
H8	1.0985	2.0851	2.6363	3.3790	4.2293	1.7833	1.7863		3.5798	2.4084
H9	3.2667	2.0099	1.0919	2.1050	3.1755	4.0181	3.6848	3.5798		1.7757
H10	2.6058	2.0785	1.1003	2.1008	3.1642	3.5840	3.0078	2.4084	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.535	O2	C1	H6	106.386
O2	C1	H7	111.784	O2	C1	H8	111.377
O2	C3	C4	113.009	O2	C3	H9	107.157
O2	C3	H10	112.215	C3	C4	N5	178.754
C4	C3	H9	108.461	C4	C3	H10	107.653
H6	C1	H7	109.134	H6	C1	H8	109.188
H7	C1	H8	108.901	H9	C3	H10	108.195

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: B2PLYP=FULL/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)