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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	-247.117833
Energy at 298.15K
HF Energy	-246.827948
Nuclear repulsion energy	157.116855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3169	17.80
2	A'	3010	3010	57.98
3	A'	3002	3002	22.76
4	A'	2306	2306	1.43
5	A'	1533	1533	5.29
6	A'	1513	1513	8.02
7	A'	1493	1493	0.23
8	A'	1429	1429	38.35
9	A'	1236	1236	40.50
10	A'	1164	1164	140.97
11	A'	1000	1000	35.32
12	A'	958	958	6.01
13	A'	548	548	1.41
14	A'	379	379	1.80
15	A'	181	181	2.15
16	A"	3064	3064	52.01
17	A"	3033	3033	33.60
18	A"	1501	1501	8.93
19	A"	1274	1274	3.97
20	A"	1191	1191	3.87
21	A"	1042	1042	2.28
22	A"	373	373	1.34
23	A"	226	226	4.30
24	A"	85	85	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-2.129	-0.361	0.000
O2	-0.734	-0.609	0.000
C3	0.000	0.590	0.000
C4	1.431	0.275	0.000
N5	2.570	0.055	0.000
H6	-2.619	-1.332	0.000
H7	-2.435	0.199	0.893
H8	-2.435	0.199	-0.893
H9	-0.221	1.199	-0.887
H10	-0.221	1.199	0.887

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4168	2.3313	3.6166	4.7170	1.0876	1.0972	1.0972	2.6195	2.6195
O2	1.4168		1.4058	2.3391	3.3701	2.0182	2.0842	2.0842	2.0791	2.0791
C3	2.3313	1.4058		1.4657	2.6246	3.2478	2.6230	2.6230	1.0991	1.0991
C4	3.6166	2.3391	1.4657		1.1592	4.3570	3.9691	3.9691	2.0910	2.0910
N5	4.7170	3.3701	2.6246	1.1592		5.3706	5.0860	5.0860	3.1437	3.1437
H6	1.0876	2.0182	3.2478	4.3570	5.3706		1.7813	1.7813	3.5977	3.5977
H7	1.0972	2.0842	2.6230	3.9691	5.0860	1.7813		1.7857	3.0123	2.4300
H8	1.0972	2.0842	2.6230	3.9691	5.0860	1.7813	1.7857		2.4300	3.0123
H9	2.6195	2.0791	1.0991	2.0910	3.1437	3.5977	3.0123	2.4300		1.7748
H10	2.6195	2.0791	1.0991	2.0910	3.1437	3.5977	2.4300	3.0123	1.7748

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B2PLYP=FULLultrafine/6-311G**

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	111.368	O2	C1	H6	106.651
O2	C1	H7	111.367	O2	C1	H8	111.367
O2	C3	C4	109.077	O2	C3	H9	111.610
O2	C3	H10	111.610	C3	C4	N5	178.498
C4	C3	H9	108.382	C4	C3	H10	108.382
H6	C1	H7	109.236	H6	C1	H8	109.236
H7	C1	H8	108.928	H9	C3	H10	107.676

	hartrees
Energy at 0K	-247.120246
Energy at 298.15K
HF Energy	-246.829982
Nuclear repulsion energy	159.903001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3170	18.71
2	A	3134	3134	5.08
3	A	3084	3084	38.70
4	A	3024	3024	39.08
5	A	3019	3019	35.82
6	A	2287	2287	1.67
7	A	1524	1524	10.25
8	A	1506	1506	5.91
9	A	1499	1499	5.18
10	A	1487	1487	1.91
11	A	1403	1403	16.10
12	A	1325	1325	7.35
13	A	1229	1229	33.16
14	A	1193	1193	6.75
15	A	1160	1160	114.69
16	A	1039	1039	7.43
17	A	948	948	33.62
18	A	903	903	19.46
19	A	601	601	1.75
20	A	394	394	2.58
21	A	361	361	1.06
22	A	257	257	10.52
23	A	178	178	3.45
24	A	117	117	8.43

Atom	x (Å)	y (Å)	z (Å)
C1	1.569	-0.768	0.138
O2	1.077	0.433	-0.441
C3	-0.063	0.928	0.210
C4	-1.247	0.058	0.039
N5	-2.161	-0.643	-0.098
H6	2.472	-1.027	-0.411
H7	0.844	-1.584	0.046
H8	1.815	-0.622	1.196
H9	-0.282	1.902	-0.226
H10	0.108	1.061	1.287

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4212	2.3549	2.9358	3.7388	1.0875	1.0950	1.0969	3.2696	2.6080
O2	1.4212		1.4028	2.4015	3.4284	2.0194	2.0880	2.0833	2.0128	2.0782
C3	2.3549	1.4028		1.4785	2.6384	3.2606	2.6758	2.6277	1.0900	1.0984
C4	2.9358	2.4015	1.4785		1.1601	3.8993	2.6585	3.3435	2.0978	2.0968
N5	3.7388	3.4284	2.6384	1.1601		4.6586	3.1518	4.1813	3.1660	3.1566
H6	1.0875	2.0194	3.2606	3.8993	4.6586		1.7802	1.7824	4.0245	3.5817
H7	1.0950	2.0880	2.6758	2.6585	3.1518	1.7802		1.7864	3.6739	3.0126
H8	1.0969	2.0833	2.6277	3.3435	4.1813	1.7824	1.7864		3.5773	2.3994
H9	3.2696	2.0128	1.0900	2.0978	3.1660	4.0245	3.6739	3.5773		1.7750
H10	2.6080	2.0782	1.0984	2.0968	3.1566	3.5817	3.0126	2.3994	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.997	O2	C1	H6	106.446
O2	C1	H7	111.500	O2	C1	H8	110.993
O2	C3	C4	112.887	O2	C3	H9	107.023
O2	C3	H10	111.802	C3	C4	N5	178.821
C4	C3	H9	108.582	C4	C3	H10	108.007
H6	C1	H7	109.303	H6	C1	H8	109.366
H7	C1	H8	109.174	H9	C3	H10	108.412

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: B2PLYP=FULLultrafine/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)