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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	-246.664624
Energy at 298.15K	-246.670121
HF Energy	-245.871816
Nuclear repulsion energy	157.043986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3047	14.68
2	A'	3051	2892	55.06
3	A'	3044	2886	19.30
4	A'	2226	2110	8.62
5	A'	1550	1469	3.72
6	A'	1526	1446	6.78
7	A'	1508	1430	1.28
8	A'	1441	1365	37.64
9	A'	1251	1185	37.73
10	A'	1173	1112	134.28
11	A'	1008	955	35.79
12	A'	963	913	6.99
13	A'	538	510	0.87
14	A'	381	361	1.35
15	A'	174	165	2.14
16	A"	3122	2959	40.47
17	A"	3088	2927	25.60
18	A"	1508	1429	7.94
19	A"	1275	1209	3.23
20	A"	1203	1141	3.97
21	A"	1045	990	2.87
22	A"	333	316	1.18
23	A"	228	216	4.33
24	A"	71	68	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-2.128	-0.335	0.000
O2	-0.737	-0.613	0.000
C3	0.000	0.587	0.000
C4	1.428	0.266	0.000
N5	2.574	0.037	0.000
H6	-2.638	-1.294	0.000
H7	-2.418	0.229	0.892
H8	-2.418	0.229	-0.892
H9	-0.221	1.192	-0.888
H10	-0.221	1.192	0.888

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4185	2.3195	3.6068	4.7173	1.0859	1.0947	1.0947	2.5999	2.5999
O2	1.4185		1.4085	2.3371	3.3748	2.0190	2.0809	2.0809	2.0770	2.0770
C3	2.3195	1.4085		1.4633	2.6323	3.2399	2.6021	2.6021	1.0969	1.0969
C4	3.6068	2.3371	1.4633		1.1691	4.3551	3.9482	3.9482	2.0887	2.0887
N5	4.7173	3.3748	2.6323	1.1691		5.3796	5.0750	5.0750	3.1519	3.1519
H6	1.0859	2.0190	3.2399	4.3551	5.3796		1.7788	1.7788	3.5794	3.5794
H7	1.0947	2.0809	2.6021	3.9482	5.0750	1.7788		1.7843	2.9872	2.3990
H8	1.0947	2.0809	2.6021	3.9482	5.0750	1.7788	1.7843		2.3990	2.9872
H9	2.5999	2.0770	1.0969	2.0887	3.1519	3.5794	2.9872	2.3990		1.7756
H10	2.5999	2.0770	1.0969	2.0887	3.1519	3.5794	2.3990	2.9872	1.7756

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: MP2/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	110.266	O2	C1	H6	106.693
O2	C1	H7	111.132	O2	C1	H8	111.132
O2	C3	C4	108.924	O2	C3	H9	111.392
O2	C3	H10	111.392	C3	C4	N5	178.675
C4	C3	H9	108.490	C4	C3	H10	108.490
H6	C1	H7	109.328	H6	C1	H8	109.328
H7	C1	H8	109.176	H9	C3	H10	108.069

	hartrees
Energy at 0K	-246.667417
Energy at 298.15K	-246.673110
HF Energy	-245.872996
Nuclear repulsion energy	160.260141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	3048	15.52
2	A	3179	3014	3.93
3	A	3136	2973	30.56
4	A	3061	2901	30.20
5	A	3056	2897	34.58
6	A	2207	2092	8.77
7	A	1539	1459	8.82
8	A	1522	1442	2.21
9	A	1512	1433	7.95
10	A	1501	1423	1.31
11	A	1418	1344	17.20
12	A	1335	1265	4.49
13	A	1241	1176	35.03
14	A	1212	1149	7.27
15	A	1170	1109	110.14
16	A	1045	991	7.33
17	A	958	908	35.46
18	A	913	865	16.28
19	A	603	571	1.60
20	A	399	378	2.97
21	A	340	322	0.85
22	A	262	249	10.18
23	A	184	175	5.01
24	A	119	113	8.36

Atom	x (Å)	y (Å)	z (Å)
C1	1.542	-0.776	0.138
O2	1.080	0.429	-0.442
C3	-0.047	0.932	0.209
C4	-1.236	0.066	0.041
N5	-2.154	-0.636	-0.100
H6	2.444	-1.054	-0.399
H7	0.805	-1.580	0.040
H8	1.780	-0.637	1.198
H9	-0.265	1.909	-0.218
H10	0.118	1.051	1.287

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4150	2.3334	2.9045	3.7063	1.0860	1.0943	1.0954	3.2557	2.5855
O2	1.4150		1.3949	2.3937	3.4223	2.0152	2.0841	2.0776	2.0122	2.0740
C3	2.3334	1.3949		1.4807	2.6447	3.2426	2.6573	2.6031	1.0883	1.0972
C4	2.9045	2.3937	1.4807		1.1642	3.8720	2.6225	3.3066	2.0987	2.0875
N5	3.7063	3.4223	2.6447	1.1642		4.6271	3.1097	4.1430	3.1714	3.1515
H6	1.0860	2.0152	3.2426	3.8720	4.6271		1.7764	1.7786	4.0184	3.5610
H7	1.0943	2.0841	2.6573	2.6225	3.1097	1.7764		1.7830	3.6581	2.9909
H8	1.0954	2.0776	2.6031	3.3066	4.1430	1.7786	1.7830		3.5592	2.3704
H9	3.2557	2.0122	1.0883	2.0987	3.1714	4.0184	3.6581	3.5592		1.7742
H10	2.5855	2.0740	1.0972	2.0875	3.1515	3.5610	2.9909	2.3704	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.283	O2	C1	H6	106.632
O2	C1	H7	111.679	O2	C1	H8	111.064
O2	C3	C4	112.657	O2	C3	H9	107.610
O2	C3	H10	112.109	C3	C4	N5	178.586
C4	C3	H9	108.595	C4	C3	H10	107.215
H6	C1	H7	109.129	H6	C1	H8	109.247
H7	C1	H8	109.026	H9	C3	H10	108.543

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: MP2/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)