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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	-246.203977
Energy at 298.15K	-246.209325
HF Energy	-245.668275
Nuclear repulsion energy	153.727010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3027	16.98
2	A'	3001	2880	38.52
3	A'	2992	2871	16.59
4	A'	2301	2207	2.35
5	A'	1566	1502	1.66
6	A'	1552	1489	7.18
7	A'	1505	1444	0.60
8	A'	1434	1376	25.40
9	A'	1208	1159	17.44
10	A'	1104	1059	99.90
11	A'	963	924	1.34
12	A'	913	876	28.53
13	A'	516	495	0.28
14	A'	359	345	2.28
15	A'	160	154	1.48
16	A"	3064	2940	51.31
17	A"	3026	2903	29.47
18	A"	1539	1477	8.30
19	A"	1256	1205	1.84
20	A"	1169	1122	4.12
21	A"	1055	1012	3.17
22	A"	316	304	0.76
23	A"	202	194	6.87
24	A"	80	77	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	-2.176	-0.452	0.000
O2	-0.720	-0.631	0.000
C3	0.000	0.639	0.000
C4	1.449	0.333	0.000
N5	2.606	0.106	0.000
H6	-2.591	-1.466	0.000
H7	-2.508	0.091	0.902
H8	-2.508	0.091	-0.902
H9	-0.256	1.235	-0.895
H10	-0.256	1.235	0.895

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4665	2.4339	3.7084	4.8148	1.0957	1.1041	1.1041	2.7079	2.7079
O2	1.4665		1.4597	2.3734	3.4074	2.0482	2.1284	2.1284	2.1212	2.1212
C3	2.4339	1.4597		1.4805	2.6604	3.3378	2.7207	2.7207	1.1061	1.1061
C4	3.7084	2.3734	1.4805		1.1800	4.4216	4.0650	4.0650	2.1268	2.1268
N5	4.8148	3.4074	2.6604	1.1800		5.4296	5.1932	5.1932	3.2053	3.2053
H6	1.0957	2.0482	3.3378	4.4216	5.4296		1.8017	1.8017	3.6807	3.6807
H7	1.1041	2.1284	2.7207	4.0650	5.1932	1.8017		1.8044	3.0997	2.5253
H8	1.1041	2.1284	2.7207	4.0650	5.1932	1.8017	1.8044		2.5253	3.0997
H9	2.7079	2.1212	1.1061	2.1268	3.2053	3.6807	3.0997	2.5253		1.7907
H10	2.7079	2.1212	1.1061	2.1268	3.2053	3.6807	2.5253	3.0997	1.7907

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: CCD/6-31G

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	112.563	O2	C1	H6	105.232
O2	C1	H7	110.997	O2	C1	H8	110.997
O2	C3	C4	107.649	O2	C3	H9	110.778
O2	C3	H10	110.778	C3	C4	N5	179.168
C4	C3	H9	109.774	C4	C3	H10	109.774
H6	C1	H7	109.976	H6	C1	H8	109.976
H7	C1	H8	109.590	H9	C3	H10	108.087

	hartrees
Energy at 0K	-246.206209
Energy at 298.15K	-246.211685
HF Energy	-245.670510
Nuclear repulsion energy	156.445332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3028	17.84
2	A	3110	2984	6.17
3	A	3078	2954	40.38
4	A	3010	2888	31.59
5	A	3008	2886	22.63
6	A	2284	2191	3.26
7	A	1557	1494	8.57
8	A	1542	1480	9.95
9	A	1536	1474	1.80
10	A	1505	1444	0.33
11	A	1404	1347	8.42
12	A	1301	1248	2.74
13	A	1205	1156	11.63
14	A	1173	1125	4.15
15	A	1110	1065	81.22
16	A	1035	993	11.95
17	A	917	880	31.78
18	A	864	829	16.71
19	A	572	549	4.09
20	A	375	360	4.87
21	A	317	304	0.89
22	A	232	222	12.48
23	A	164	157	4.56
24	A	108	104	10.75

Atom	x (Å)	y (Å)	z (Å)
C1	1.617	-0.788	0.146
O2	1.089	0.448	-0.451
C3	-0.098	0.962	0.216
C4	-1.276	0.061	0.047
N5	-2.179	-0.684	-0.103
H6	2.533	-1.008	-0.414
H7	0.901	-1.618	0.038
H8	1.854	-0.635	1.213
H9	-0.298	1.936	-0.251
H10	0.091	1.116	1.295

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4702	2.4516	3.0168	3.8060	1.0957	1.1024	1.1041	3.3527	2.6966
O2	1.4702		1.4563	2.4476	3.4764	2.0506	2.1317	2.1277	2.0438	2.1193
C3	2.4516	1.4563		1.4922	2.6726	3.3471	2.7729	2.7119	1.0982	1.1056
C4	3.0168	2.4476	1.4922		1.1809	3.9828	2.7494	3.4118	2.1351	2.1303
N5	3.8060	3.4764	2.6726	1.1809		4.7335	3.2215	4.2427	3.2291	3.2169
H6	1.0957	2.0506	3.3471	3.9828	4.7335		1.8004	1.8026	4.0870	3.6596
H7	1.1024	2.1317	2.7729	2.7494	3.2215	1.8004		1.8049	3.7618	3.1161
H8	1.1041	2.1277	2.7119	3.4118	4.2427	1.8026	1.8049		3.6578	2.4854
H9	3.3527	2.0438	1.0982	2.1351	3.2291	4.0870	3.7618	3.6578		1.7926
H10	2.6966	2.1193	1.1056	2.1303	3.2169	3.6596	3.1161	2.4854	1.7926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.793	O2	C1	H6	105.166
O2	C1	H7	111.106	O2	C1	H8	110.683
O2	C3	C4	112.218	O2	C3	H9	105.410
O2	C3	H10	110.882	C3	C4	N5	177.762
C4	C3	H9	110.094	C4	C3	H10	109.277
H6	C1	H7	109.980	H6	C1	H8	110.056
H7	C1	H8	109.766	H9	C3	H10	108.860

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: CCD/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)