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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	-246.592777
Energy at 298.15K	-246.598339
HF Energy	-245.807243
Nuclear repulsion energy	156.220588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3048	19.29
2	A'	3022	2899	45.84
3	A'	3013	2890	30.24
4	A'	2335	2240	1.98
5	A'	1521	1459	2.15
6	A'	1501	1440	7.52
7	A'	1481	1421	0.34
8	A'	1422	1364	58.00
9	A'	1244	1194	85.17
10	A'	1187	1139	94.03
11	A'	1025	984	31.79
12	A'	958	919	7.82
13	A'	541	519	0.88
14	A'	383	367	1.69
15	A'	178	171	2.07
16	A"	3078	2953	47.76
17	A"	3058	2934	41.52
18	A"	1487	1427	6.57
19	A"	1266	1215	3.99
20	A"	1186	1138	5.10
21	A"	1040	998	2.93
22	A"	362	347	1.45
23	A"	228	219	4.09
24	A"	86	83	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-2.139	-0.318	0.000
O2	-0.749	-0.597	0.000
C3	0.000	0.592	0.000
C4	1.443	0.244	0.000
N5	2.589	0.002	0.000
H6	-2.661	-1.286	0.000
H7	-2.438	0.258	0.901
H8	-2.438	0.258	-0.901
H9	-0.209	1.214	-0.896
H10	-0.209	1.214	0.896

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4174	2.3242	3.6254	4.7382	1.1007	1.1101	1.1101	2.6219	2.6219
O2	1.4174		1.4061	2.3481	3.3913	2.0322	2.0963	2.0963	2.0922	2.0922
C3	2.3242	1.4061		1.4846	2.6553	3.2575	2.6205	2.6205	1.1106	1.1106
C4	3.6254	2.3481	1.4846		1.1710	4.3801	3.9841	3.9841	2.1148	2.1148
N5	4.7382	3.3913	2.6553	1.1710		5.4056	5.1131	5.1131	3.1777	3.1777
H6	1.1007	2.0322	3.2575	4.3801	5.4056		1.8015	1.8015	3.6153	3.6153
H7	1.1101	2.0963	2.6205	3.9841	5.1131	1.8015		1.8022	3.0192	2.4258
H8	1.1101	2.0963	2.6205	3.9841	5.1131	1.8015	1.8022		2.4258	3.0192
H9	2.6219	2.0922	1.1106	2.1148	3.1777	3.6153	3.0192	2.4258		1.7928
H10	2.6219	2.0922	1.1106	2.1148	3.1777	3.6153	2.4258	3.0192	1.7928

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: QCISD/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	110.807	O2	C1	H6	106.948
O2	C1	H7	111.500	O2	C1	H8	111.500
O2	C3	C4	108.613	O2	C3	H9	111.936
O2	C3	H10	111.936	C3	C4	N5	178.345
C4	C3	H9	108.298	C4	C3	H10	108.298
H6	C1	H7	109.152	H6	C1	H8	109.152
H7	C1	H8	108.537	H9	C3	H10	107.638

	hartrees
Energy at 0K	-246.595325
Energy at 298.15K	-246.601006
HF Energy	-245.809123
Nuclear repulsion energy	158.977711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3050	19.75
2	A	3151	3023	7.45
3	A	3097	2972	39.86
4	A	3041	2917	34.56
5	A	3025	2902	36.93
6	A	2319	2224	2.72
7	A	1511	1450	9.47
8	A	1492	1432	2.27
9	A	1487	1427	5.81
10	A	1475	1415	0.57
11	A	1401	1344	26.78
12	A	1323	1269	10.55
13	A	1238	1187	83.64
14	A	1191	1142	31.79
15	A	1180	1132	46.25
16	A	1040	998	9.21
17	A	974	935	27.63
18	A	904	868	20.84
19	A	594	570	1.60
20	A	400	383	2.84
21	A	355	341	0.90
22	A	258	248	9.51
23	A	177	170	3.51
24	A	119	114	7.34

Atom	x (Å)	y (Å)	z (Å)
C1	1.567	-0.774	0.137
O2	1.088	0.431	-0.446
C3	-0.045	0.928	0.213
C4	-1.250	0.058	0.036
N5	-2.189	-0.630	-0.097
H6	2.475	-1.055	-0.418
H7	0.823	-1.591	0.057
H8	1.824	-0.627	1.207
H9	-0.267	1.917	-0.217
H10	0.125	1.049	1.303

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4217	2.3455	2.9392	3.7667	1.1007	1.1081	1.1098	3.2764	2.6009
O2	1.4217		1.4023	2.4163	3.4626	2.0327	2.1002	2.0957	2.0250	2.0911
C3	2.3455	1.4023		1.4972	2.6689	3.2682	2.6692	2.6258	1.1016	1.1098
C4	2.9392	2.4163	1.4972		1.1717	3.9141	2.6490	3.3596	2.1184	2.1170
N5	3.7667	3.4626	2.6689	1.1717		4.6949	3.1661	4.2196	3.1933	3.1841
H6	1.1007	2.0327	3.2682	3.9141	4.6949		1.8003	1.8022	4.0494	3.5938
H7	1.1081	2.1002	2.6692	2.6490	3.1661	1.8003		1.8039	3.6843	3.0025
H8	1.1098	2.0957	2.6258	3.3596	4.2196	1.8022	1.8039		3.5877	2.3882
H9	3.2764	2.0250	1.1016	2.1184	3.1933	4.0494	3.6843	3.5877		1.7942
H10	2.6009	2.0911	1.1098	2.1170	3.1841	3.5938	3.0025	2.3882	1.7942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.309	O2	C1	H6	106.696
O2	C1	H7	111.641	O2	C1	H8	111.165
O2	C3	C4	112.845	O2	C3	H9	107.334
O2	C3	H10	112.168	C3	C4	N5	179.514
C4	C3	H9	108.239	C4	C3	H10	107.666
H6	C1	H7	109.190	H6	C1	H8	109.240
H7	C1	H8	108.853	H9	C3	H10	108.448

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: QCISD/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)