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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	-246.577018
Energy at 298.15K	-246.582607
HF Energy	-245.809003
Nuclear repulsion energy	156.676192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3037	17.93
2	A'	3050	2891	36.61
3	A'	3041	2883	30.99
4	A'	2438	2311	0.70
5	A'	1526	1447	3.02
6	A'	1505	1427	7.21
7	A'	1489	1411	0.19
8	A'	1432	1357	56.52
9	A'	1257	1192	94.83
10	A'	1202	1140	80.22
11	A'	1042	988	30.78
12	A'	972	921	8.69
13	A'	550	522	0.92
14	A'	387	367	1.75
15	A'	180	171	2.12
16	A"	3108	2946	43.63
17	A"	3088	2928	37.76
18	A"	1494	1416	7.14
19	A"	1277	1210	3.89
20	A"	1193	1131	4.97
21	A"	1045	990	2.95
22	A"	368	348	1.41
23	A"	226	215	4.16
24	A"	86	81	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.133	-0.321	0.000
O2	-0.747	-0.599	0.000
C3	0.000	0.589	0.000
C4	1.442	0.247	0.000
N5	2.580	0.010	0.000
H6	-2.655	-1.288	0.000
H7	-2.432	0.253	0.899
H8	-2.432	0.253	-0.899
H9	-0.209	1.209	-0.895
H10	-0.209	1.209	0.895

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4135	2.3186	3.6192	4.7238	1.0990	1.1082	1.1082	2.6156	2.6156
O2	1.4135		1.4032	2.3464	3.3816	2.0291	2.0920	2.0920	2.0878	2.0878
C3	2.3186	1.4032		1.4817	2.6437	3.2516	2.6151	2.6151	1.1085	1.1085
C4	3.6192	2.3464	1.4817		1.1622	4.3752	3.9773	3.9773	2.1097	2.1097
N5	4.7238	3.3816	2.6437	1.1622		5.3934	5.0978	5.0978	3.1645	3.1645
H6	1.0990	2.0291	3.2516	4.3752	5.3934		1.7977	1.7977	3.6081	3.6081
H7	1.1082	2.0920	2.6151	3.9773	5.0978	1.7977		1.7989	3.0128	2.4204
H8	1.1082	2.0920	2.6151	3.9773	5.0978	1.7977	1.7989		2.4204	3.0128
H9	2.6156	2.0878	1.1085	2.1097	3.1645	3.6081	3.0128	2.4204		1.7895
H10	2.6156	2.0878	1.1085	2.1097	3.1645	3.6081	2.4204	3.0128	1.7895

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: MP3/cc-pVDZ

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	110.804	O2	C1	H6	107.056
O2	C1	H7	111.539	O2	C1	H8	111.539
O2	C3	C4	108.816	O2	C3	H9	111.917
O2	C3	H10	111.917	C3	C4	N5	178.435
C4	C3	H9	108.210	C4	C3	H10	108.210
H6	C1	H7	109.067	H6	C1	H8	109.067
H7	C1	H8	108.517	H9	C3	H10	107.642

	hartrees
Energy at 0K	-246.579560
Energy at 298.15K	-246.585273
HF Energy	-245.810868
Nuclear repulsion energy	159.484076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3039	18.44
2	A	3177	3011	6.28
3	A	3125	2962	37.31
4	A	3070	2910	29.58
5	A	3052	2893	34.18
6	A	2423	2297	1.13
7	A	1517	1438	9.51
8	A	1499	1421	1.82
9	A	1494	1417	7.17
10	A	1480	1403	0.93
11	A	1409	1336	25.93
12	A	1333	1263	11.52
13	A	1251	1185	94.32
14	A	1200	1138	41.16
15	A	1190	1128	20.38
16	A	1047	992	11.10
17	A	989	938	25.57
18	A	920	872	20.55
19	A	604	573	1.69
20	A	403	382	3.00
21	A	361	342	0.84
22	A	259	246	9.88
23	A	177	168	3.47
24	A	119	113	7.52

Atom	x (Å)	y (Å)	z (Å)
C1	1.563	-0.771	0.137
O2	1.086	0.431	-0.444
C3	-0.047	0.926	0.213
C4	-1.248	0.055	0.035
N5	-2.179	-0.629	-0.097
H6	2.468	-1.054	-0.418
H7	0.819	-1.587	0.056
H8	1.820	-0.626	1.204
H9	-0.272	1.913	-0.217
H10	0.121	1.048	1.301

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4178	2.3398	2.9311	3.7513	1.0989	1.1064	1.1079	3.2701	2.5965
O2	1.4178		1.3994	2.4115	3.4497	2.0292	2.0958	2.0916	2.0223	2.0869
C3	2.3398	1.3994		1.4936	2.6565	3.2621	2.6618	2.6222	1.0999	1.1077
C4	2.9311	2.4115	1.4936		1.1630	3.9045	2.6398	3.3530	2.1134	2.1123
N5	3.7513	3.4497	2.6565	1.1630		4.6776	3.1508	4.2051	3.1800	3.1711
H6	1.0989	2.0292	3.2621	3.9045	4.6776		1.7968	1.7985	4.0434	3.5887
H7	1.1064	2.0958	2.6618	2.6398	3.1508	1.7968		1.8007	3.6757	2.9961
H8	1.1079	2.0916	2.6222	3.3530	4.2051	1.7985	1.8007		3.5834	2.3868
H9	3.2701	2.0223	1.0999	2.1134	3.1800	4.0434	3.6757	3.5834		1.7902
H10	2.5965	2.0869	1.1077	2.1123	3.1711	3.5887	2.9961	2.3868	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.305	O2	C1	H6	106.782
O2	C1	H7	111.661	O2	C1	H8	111.217
O2	C3	C4	112.892	O2	C3	H9	107.416
O2	C3	H10	112.162	C3	C4	N5	179.493
C4	C3	H9	108.194	C4	C3	H10	107.659
H6	C1	H7	109.129	H6	C1	H8	109.167
H7	C1	H8	108.826	H9	C3	H10	108.369

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: MP3/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)