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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	-246.865233
Energy at 298.15K	-246.858512
Nuclear repulsion energy

	hartrees
Energy at 0K	-246.867118
Energy at 298.15K	-246.873300
HF Energy	-245.793487
Nuclear repulsion energy	160.948641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3319	3319	29.92
2	A	3301	3301	10.53
3	A	3249	3249	49.66
4	A	3209	3209	31.23
5	A	3180	3180	39.81
6	A	2620	2620	1.61
7	A	1646	1646	8.82
8	A	1635	1635	4.70
9	A	1632	1632	2.70
10	A	1615	1615	0.38
11	A	1530	1530	31.36
12	A	1443	1443	14.31
13	A	1356	1356	107.04
14	A	1296	1296	18.38
15	A	1281	1281	95.89
16	A	1139	1139	10.03
17	A	1037	1037	40.14
18	A	955	955	37.03
19	A	649	649	1.44
20	A	423	423	2.29
21	A	407	407	3.28
22	A	281	281	16.60
23	A	185	185	3.72
24	A	118	118	10.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.610	-0.736	0.133
O2	1.053	0.420	-0.433
C3	-0.068	0.909	0.205
C4	-1.262	0.035	0.031
N5	-2.172	-0.631	-0.086
H6	2.496	-0.970	-0.444
H7	0.917	-1.574	0.084
H8	1.891	-0.563	1.172
H9	-0.293	1.877	-0.227
H10	0.097	1.040	1.274

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: CBS-Q

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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	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4024	2.3510	2.9753	3.7895	1.0828	1.0884	1.0902	3.2521	2.5969
O2	1.4024		1.3798	2.3922	3.4095	2.0034	2.0648	2.0607	1.9940	2.0526
C3	2.3510	1.3798		1.4895	2.6235	3.2444	2.6747	2.6350	1.0834	1.0893
C4	2.9753	2.3922	1.4895		1.1340	3.9188	2.7101	3.4066	2.0968	2.0975
N5	3.7895	3.4095	2.6235	1.1340		4.6937	3.2347	4.2543	3.1369	3.1286
H6	1.0828	2.0034	3.2444	3.9188	4.6937		1.7706	1.7722	3.9909	3.5700
H7	1.0884	2.0648	2.6747	2.7101	3.2347	1.7706		1.7760	3.6705	2.9871
H8	1.0902	2.0607	2.6350	3.4066	4.2543	1.7722	1.7760		3.5613	2.4086
H9	3.2521	1.9940	1.0834	2.0968	3.1369	3.9909	3.6705	3.5613		1.7622
H10	2.5969	2.0526	1.0893	2.0975	3.1286	3.5700	2.9871	2.4086	1.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.341	O2	C1	H6	106.735
O2	C1	H7	111.358	O2	C1	H8	110.909
O2	C3	C4	112.906	O2	C3	H9	107.492
O2	C3	H10	111.928	C3	C4	N5	179.226
C4	C3	H9	108.130	C4	C3	H10	107.837
H6	C1	H7	109.275	H6	C1	H8	109.292
H7	C1	H8	109.217	H9	C3	H10	108.402

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: CBS-Q

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)