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

	hartrees
Energy at 0K	-246.538398
Energy at 298.15K	-246.543953
HF Energy	-245.788571
Nuclear repulsion energy	156.528924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3011	18.64
2	A'	3037	2868	46.24
3	A'	3028	2859	17.55
4	A'	2372	2239	2.19
5	A'	1568	1481	1.69
6	A'	1551	1464	8.21
7	A'	1520	1435	0.39
8	A'	1450	1369	43.99
9	A'	1259	1189	62.34
10	A'	1193	1126	103.20
11	A'	1022	965	31.66
12	A'	972	918	9.73
13	A'	543	513	1.14
14	A'	386	364	2.38
15	A'	179	169	2.37
16	A"	3095	2923	47.40
17	A"	3064	2893	30.77
18	A"	1539	1453	7.26
19	A"	1288	1216	3.18
20	A"	1205	1137	3.70
21	A"	1063	1004	2.32
22	A"	361	341	2.18
23	A"	229	217	4.95
24	A"	88	83	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-2.137	-0.345	0.000
O2	-0.739	-0.602	0.000
C3	0.000	0.598	0.000
C4	1.437	0.259	0.000
N5	2.580	0.030	0.000
H6	-2.630	-1.319	0.000
H7	-2.440	0.218	0.896
H8	-2.440	0.218	-0.896
H9	-0.218	1.210	-0.890
H10	-0.218	1.210	0.890

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4218	2.3360	3.6248	4.7321	1.0921	1.1006	1.1006	2.6257	2.6257
O2	1.4218		1.4098	2.3402	3.3787	2.0222	2.0901	2.0901	2.0859	2.0859
C3	2.3360	1.4098		1.4764	2.6418	3.2546	2.6266	2.6266	1.1024	1.1024
C4	3.6248	2.3402	1.4764		1.1658	4.3623	3.9790	3.9790	2.1065	2.1065
N5	4.7321	3.3787	2.6418	1.1658		5.3817	5.1025	5.1025	3.1649	3.1649
H6	1.0921	2.0222	3.2546	4.3623	5.3817		1.7898	1.7898	3.6068	3.6068
H7	1.1006	2.0901	2.6266	3.9790	5.1025	1.7898		1.7924	3.0185	2.4330
H8	1.1006	2.0901	2.6266	3.9790	5.1025	1.7898	1.7924		2.4330	3.0185
H9	2.6257	2.0859	1.1024	2.1065	3.1649	3.6068	3.0185	2.4330		1.7807
H10	2.6257	2.0859	1.1024	2.1065	3.1649	3.6068	2.4330	3.0185	1.7807

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: CCSD/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	111.169	O2	C1	H6	106.364
O2	C1	H7	111.277	O2	C1	H8	111.277
O2	C3	C4	108.335	O2	C3	H9	111.673
O2	C3	H10	111.673	C3	C4	N5	178.054
C4	C3	H9	108.676	C4	C3	H10	108.676
H6	C1	H7	109.423	H6	C1	H8	109.423
H7	C1	H8	109.025	H9	C3	H10	107.731

	hartrees
Energy at 0K	-246.536828
Energy at 298.15K
HF Energy	-245.794982
Nuclear repulsion energy	161.029821

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: CCSD/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)