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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	-246.707505
Energy at 298.15K	-246.713135
HF Energy	-245.816805
Nuclear repulsion energy	157.535292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3036	13.34
2	A'	3059	2897	36.95
3	A'	3052	2891	15.55
4	A'	2399	2272	1.13
5	A'	1554	1472	4.04
6	A'	1535	1454	6.58
7	A'	1517	1437	0.10
8	A'	1451	1374	43.33
9	A'	1270	1203	71.95
10	A'	1207	1143	95.35
11	A'	1039	984	28.73
12	A'	969	918	7.97
13	A'	553	524	1.85
14	A'	390	370	2.55
15	A'	184	175	2.75
16	A"	3120	2956	35.16
17	A"	3091	2928	20.90
18	A"	1527	1446	7.48
19	A"	1295	1227	3.49
20	A"	1211	1147	3.20
21	A"	1060	1004	1.71
22	A"	379	359	2.74
23	A"	233	221	3.99
24	A"	89	84	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-2.123	-0.333	0.000
O2	-0.738	-0.598	0.000
C3	0.000	0.589	0.000
C4	1.432	0.252	0.000
N5	2.565	0.025	0.000
H6	-2.631	-1.296	0.000
H7	-2.423	0.231	0.891
H8	-2.423	0.231	-0.891
H9	-0.214	1.201	-0.886
H10	-0.214	1.201	0.886

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4104	2.3148	3.6035	4.7021	1.0884	1.0967	1.0967	2.6049	2.6049
O2	1.4104		1.3977	2.3311	3.3615	2.0170	2.0788	2.0788	2.0731	2.0731
C3	2.3148	1.3977		1.4713	2.6262	3.2361	2.6062	2.6062	1.0983	1.0983
C4	3.6035	2.3311	1.4713		1.1553	4.3479	3.9569	3.9569	2.0965	2.0965
N5	4.7021	3.3615	2.6262	1.1553		5.3610	5.0711	5.0711	3.1449	3.1449
H6	1.0884	2.0170	3.2361	4.3479	5.3610		1.7807	1.7807	3.5864	3.5864
H7	1.0967	2.0788	2.6062	3.9569	5.0711	1.7807		1.7825	2.9966	2.4125
H8	1.0967	2.0788	2.6062	3.9569	5.0711	1.7807	1.7825		2.4125	2.9966
H9	2.6049	2.0731	1.0983	2.0965	3.1449	3.5864	2.9966	2.4125		1.7727
H10	2.6049	2.0731	1.0983	2.0965	3.1449	3.5864	2.4125	2.9966	1.7727

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: CCD/6-31G(2df,p)

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	111.039	O2	C1	H6	106.939
O2	C1	H7	111.411	O2	C1	H8	111.411
O2	C3	C4	108.654	O2	C3	H9	111.753
O2	C3	H10	111.753	C3	C4	N5	178.115
C4	C3	H9	108.481	C4	C3	H10	108.481
H6	C1	H7	109.159	H6	C1	H8	109.159
H7	C1	H8	108.710	H9	C3	H10	107.619

	hartrees
Energy at 0K	-246.710013
Energy at 298.15K	-246.715764
HF Energy	-245.818482
Nuclear repulsion energy	160.393010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3037	13.70
2	A	3170	3003	3.92
3	A	3136	2970	27.11
4	A	3075	2913	20.54
5	A	3065	2903	26.45
6	A	2384	2258	1.70
7	A	1545	1463	8.62
8	A	1530	1449	5.73
9	A	1525	1444	3.47
10	A	1510	1430	1.04
11	A	1427	1352	18.84
12	A	1348	1276	8.35
13	A	1261	1195	70.86
14	A	1215	1151	17.37
15	A	1202	1138	59.43
16	A	1059	1003	6.98
17	A	986	934	26.99
18	A	918	870	19.12
19	A	607	575	1.66
20	A	406	384	2.57
21	A	373	354	1.74
22	A	268	253	11.04
23	A	183	174	4.20
24	A	120	113	8.41

Atom	x (Å)	y (Å)	z (Å)
C1	1.553	-0.771	0.136
O2	1.079	0.431	-0.439
C3	-0.052	0.927	0.210
C4	-1.239	0.055	0.034
N5	-2.159	-0.632	-0.096
H6	2.448	-1.051	-0.416
H7	0.812	-1.574	0.053
H8	1.808	-0.629	1.193
H9	-0.273	1.904	-0.221
H10	0.116	1.056	1.287

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4145	2.3373	2.9126	3.7218	1.0885	1.0951	1.0964	3.2582	2.5934
O2	1.4145		1.3947	2.3949	3.4255	2.0182	2.0819	2.0781	2.0108	2.0725
C3	2.3373	1.3947		1.4829	2.6389	3.2487	2.6505	2.6166	1.0906	1.0975
C4	2.9126	2.3949	1.4829		1.1560	3.8753	2.6193	3.3307	2.1009	2.0991
N5	3.7218	3.4255	2.6389	1.1560		4.6377	3.1211	4.1714	3.1624	3.1522
H6	1.0885	2.0182	3.2487	3.8753	4.6377		1.7802	1.7817	4.0218	3.5744
H7	1.0951	2.0819	2.6505	2.6193	3.1211	1.7802		1.7839	3.6535	2.9869
H8	1.0964	2.0781	2.6166	3.3307	4.1714	1.7817	1.7839		3.5704	2.3898
H9	3.2582	2.0108	1.0906	2.1009	3.1624	4.0218	3.6535	3.5704		1.7737
H10	2.5934	2.0725	1.0975	2.0991	3.1522	3.5744	2.9869	2.3898	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.608	O2	C1	H6	106.752
O2	C1	H7	111.482	O2	C1	H8	111.082
O2	C3	C4	112.622	O2	C3	H9	107.377
O2	C3	H10	111.975	C3	C4	N5	179.424
C4	C3	H9	108.477	C4	C3	H10	107.943
H6	C1	H7	109.227	H6	C1	H8	109.266
H7	C1	H8	108.978	H9	C3	H10	108.315

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: CCD/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)