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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	-247.038265
Energy at 298.15K
HF Energy	-246.778745
Nuclear repulsion energy	156.577699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3201	14.83
2	A'	3039	3039	62.12
3	A'	3028	3028	24.29
4	A'	2305	2305	0.99
5	A'	1538	1538	4.97
6	A'	1522	1522	6.29
7	A'	1497	1497	0.29
8	A'	1426	1426	42.13
9	A'	1234	1234	42.91
10	A'	1161	1161	143.74
11	A'	991	991	35.12
12	A'	957	957	8.82
13	A'	537	537	1.24
14	A'	376	376	1.81
15	A'	178	178	2.18
16	A"	3101	3101	44.49
17	A"	3066	3066	27.08
18	A"	1516	1516	8.86
19	A"	1269	1269	3.52
20	A"	1190	1190	4.18
21	A"	1041	1041	2.38
22	A"	358	358	1.25
23	A"	223	223	5.05
24	A"	85	85	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-2.138	-0.369	0.000
O2	-0.736	-0.610	0.000
C3	0.000	0.594	0.000
C4	1.434	0.276	0.000
N5	2.582	0.063	0.000
H6	-2.618	-1.345	0.000
H7	-2.443	0.188	0.894
H8	-2.443	0.188	-0.894
H9	-0.224	1.200	-0.888
H10	-0.224	1.200	0.888

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4225	2.3452	3.6301	4.7396	1.0873	1.0961	1.0961	2.6301	2.6301
O2	1.4225		1.4110	2.3441	3.3853	2.0202	2.0853	2.0853	2.0804	2.0804
C3	2.3452	1.4110		1.4687	2.6356	3.2578	2.6332	2.6332	1.0984	1.0984
C4	3.6301	2.3441	1.4687		1.1673	4.3642	3.9799	3.9799	2.0953	2.0953
N5	4.7396	3.3853	2.6356	1.1673		5.3868	5.1053	5.1053	3.1548	3.1548
H6	1.0873	2.0202	3.2578	4.3642	5.3868		1.7824	1.7824	3.6054	3.6054
H7	1.0961	2.0853	2.6332	3.9799	5.1053	1.7824		1.7871	3.0210	2.4398
H8	1.0961	2.0853	2.6332	3.9799	5.1053	1.7824	1.7871		2.4398	3.0210
H9	2.6301	2.0804	1.0984	2.0953	3.1548	3.6054	3.0210	2.4398		1.7762
H10	2.6301	2.0804	1.0984	2.0953	3.1548	3.6054	2.4398	3.0210	1.7762

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

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

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	111.713	O2	C1	H6	106.445
O2	C1	H7	111.116	O2	C1	H8	111.116
O2	C3	C4	108.964	O2	C3	H9	111.387
O2	C3	H10	111.387	C3	C4	N5	178.049
C4	C3	H9	108.559	C4	C3	H10	108.559
H6	C1	H7	109.447	H6	C1	H8	109.447
H7	C1	H8	109.219	H9	C3	H10	107.903

	hartrees
Energy at 0K	-247.040581
Energy at 298.15K
HF Energy	-246.780663
Nuclear repulsion energy	159.410064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3203	15.42
2	A	3162	3162	3.62
3	A	3121	3121	33.07
4	A	3050	3050	39.62
5	A	3047	3047	34.32
6	A	2287	2287	1.00
7	A	1534	1534	10.26
8	A	1519	1519	7.67
9	A	1505	1505	3.59
10	A	1496	1496	0.97
11	A	1403	1403	18.69
12	A	1320	1320	6.58
13	A	1228	1228	37.45
14	A	1193	1193	7.29
15	A	1160	1160	115.42
16	A	1039	1039	7.66
17	A	942	942	39.08
18	A	902	902	18.59
19	A	592	592	1.82
20	A	388	388	3.00
21	A	350	350	0.98
22	A	253	253	11.71
23	A	175	175	3.88
24	A	117	117	9.51

Atom	x (Å)	y (Å)	z (Å)
C1	1.569	-0.779	0.136
O2	1.086	0.438	-0.432
C3	-0.064	0.936	0.208
C4	-1.244	0.057	0.035
N5	-2.170	-0.644	-0.096
H6	2.480	-1.024	-0.404
H7	0.843	-1.588	0.015
H8	1.796	-0.648	1.200
H9	-0.281	1.905	-0.241
H10	0.101	1.076	1.284

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4265	2.3687	2.9360	3.7479	1.0872	1.0940	1.0957	3.2809	2.6291
O2	1.4265		1.4075	2.4067	3.4469	2.0199	2.0887	2.0846	2.0144	2.0791
C3	2.3687	1.4075		1.4813	2.6495	3.2693	2.6890	2.6367	1.0899	1.0978
C4	2.9360	2.4067	1.4813		1.1682	3.9026	2.6575	3.3311	2.1025	2.1002
N5	3.7479	3.4469	2.6495	1.1682		4.6754	3.1590	4.1719	3.1761	3.1657
H6	1.0872	2.0199	3.2693	3.9026	4.6754		1.7816	1.7833	4.0282	3.5940
H7	1.0940	2.0887	2.6890	2.6575	3.1590	1.7816		1.7879	3.6785	3.0432
H8	1.0957	2.0846	2.6367	3.3311	4.1719	1.7833	1.7879		3.5924	2.4191
H9	3.2809	2.0144	1.0899	2.1025	3.1761	4.0282	3.6785	3.5924		1.7770
H10	2.6291	2.0791	1.0978	2.1002	3.1657	3.5940	3.0432	2.4191	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.402	O2	C1	H6	106.163
O2	C1	H7	111.249	O2	C1	H8	110.801
O2	C3	C4	112.813	O2	C3	H9	106.838
O2	C3	H10	111.577	C3	C4	N5	179.464
C4	C3	H9	108.759	C4	C3	H10	108.115
H6	C1	H7	109.539	H6	C1	H8	109.556
H7	C1	H8	109.472	H9	C3	H10	108.633

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)