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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	-246.679453
Energy at 298.15K	-246.685006
HF Energy	-245.875835
Nuclear repulsion energy	157.680412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3002	17.91
2	A'	3065	2866	36.53
3	A'	3056	2858	33.68
4	A'	2463	2304	0.47
5	A'	1562	1461	3.00
6	A'	1537	1438	8.21
7	A'	1524	1425	1.17
8	A'	1463	1368	45.22
9	A'	1275	1193	56.52
10	A'	1205	1127	117.62
11	A'	1040	973	34.91
12	A'	975	912	8.83
13	A'	552	517	0.97
14	A'	390	364	1.53
15	A'	181	169	2.40
16	A"	3118	2916	40.44
17	A"	3099	2898	28.91
18	A"	1518	1419	7.63
19	A"	1294	1210	3.55
20	A"	1217	1138	4.74
21	A"	1056	987	3.31
22	A"	351	328	1.59
23	A"	221	207	4.46
24	A"	69	65	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-2.123	-0.343	0.000
O2	-0.736	-0.609	0.000
C3	0.000	0.583	0.000
C4	1.434	0.265	0.000
N5	2.560	0.047	0.000
H6	-2.630	-1.303	0.000
H7	-2.418	0.220	0.891
H8	-2.418	0.220	-0.891
H9	-0.215	1.189	-0.887
H10	-0.215	1.189	0.887

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4123	2.3161	3.6086	4.6998	1.0858	1.0945	1.0945	2.6023	2.6023
O2	1.4123		1.4012	2.3397	3.3614	2.0167	2.0760	2.0760	2.0717	2.0717
C3	2.3161	1.4012		1.4686	2.6159	3.2361	2.6023	2.6023	1.0954	1.0954
C4	3.6086	2.3397	1.4686		1.1475	4.3558	3.9537	3.9537	2.0879	2.0879
N5	4.6998	3.3614	2.6159	1.1475		5.3631	5.0604	5.0604	3.1297	3.1297
H6	1.0858	2.0167	3.2361	4.3558	5.3631		1.7772	1.7772	3.5814	3.5814
H7	1.0945	2.0760	2.6023	3.9537	5.0604	1.7772		1.7829	2.9920	2.4063
H8	1.0945	2.0760	2.6023	3.9537	5.0604	1.7772	1.7829		2.4063	2.9920
H9	2.6023	2.0717	1.0954	2.0879	3.1297	3.5814	2.9920	2.4063		1.7732
H10	2.6023	2.0717	1.0954	2.0879	3.1297	3.5814	2.4063	2.9920	1.7732

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: MP3/TZVP

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	110.810	O2	C1	H6	106.935
O2	C1	H7	111.186	O2	C1	H8	111.186
O2	C3	C4	109.207	O2	C3	H9	111.569
O2	C3	H10	111.569	C3	C4	N5	178.470
C4	C3	H9	108.155	C4	C3	H10	108.155
H6	C1	H7	109.201	H6	C1	H8	109.201
H7	C1	H8	109.078	H9	C3	H10	108.065

	hartrees
Energy at 0K	-246.681871
Energy at 298.15K	-246.687622
HF Energy	-245.877202
Nuclear repulsion energy	160.719562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3003	19.00
2	A	3187	2980	5.22
3	A	3133	2930	32.90
4	A	3078	2879	28.40
5	A	3064	2865	34.42
6	A	2447	2289	0.84
7	A	1550	1450	7.71
8	A	1535	1436	1.92
9	A	1524	1426	9.59
10	A	1514	1416	0.64
11	A	1439	1345	21.40
12	A	1355	1267	6.28
13	A	1264	1182	61.66
14	A	1225	1146	11.61
15	A	1200	1123	83.26
16	A	1059	991	8.76
17	A	984	921	31.97
18	A	923	863	20.74
19	A	615	575	1.34
20	A	406	380	2.90
21	A	357	334	0.92
22	A	264	247	11.92
23	A	186	174	4.34
24	A	119	112	8.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.526	-0.788	0.132
O2	1.093	0.441	-0.422
C3	-0.054	0.938	0.205
C4	-1.233	0.059	0.031
N5	-2.139	-0.635	-0.096
H6	2.469	-1.033	-0.347
H7	0.807	-1.588	-0.058
H8	1.684	-0.696	1.212
H9	-0.275	1.904	-0.243
H10	0.101	1.079	1.280

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4163	2.3413	2.8877	3.6753	1.0858	1.0925	1.0946	3.2609	2.6141
O2	1.4163		1.3981	2.3998	3.4217	2.0178	2.0810	2.0760	2.0111	2.0705
C3	2.3413	1.3981		1.4810	2.6292	3.2488	2.6812	2.5888	1.0872	1.0953
C4	2.8877	2.3998	1.4810		1.1483	3.8777	2.6223	3.2354	2.0967	2.0925
N5	3.6753	3.4217	2.6292	1.1483		4.6317	3.0956	4.0401	3.1530	3.1376
H6	1.0858	2.0178	3.2488	3.8777	4.6317		1.7764	1.7782	4.0209	3.5659
H7	1.0925	2.0810	2.6812	2.6223	3.0956	1.7764		1.7821	3.6601	3.0653
H8	1.0946	2.0760	2.5888	3.2354	4.0401	1.7782	1.7821		3.5652	2.3787
H9	3.2609	2.0111	1.0872	2.0967	3.1530	4.0209	3.6601	3.5652		1.7722
H10	2.6141	2.0705	1.0953	2.0925	3.1376	3.5659	3.0653	2.3787	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.591	O2	C1	H6	106.762
O2	C1	H7	111.438	O2	C1	H8	110.898
O2	C3	C4	112.896	O2	C3	H9	107.375
O2	C3	H10	111.706	C3	C4	N5	179.169
C4	C3	H9	108.484	C4	C3	H10	107.685
H6	C1	H7	109.274	H6	C1	H8	109.279
H7	C1	H8	109.137	H9	C3	H10	108.580

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: MP3/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)