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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	-246.651665
Energy at 298.15K	-246.657202
HF Energy	-245.822447
Nuclear repulsion energy	155.953246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3167	16.76
2	A'	3020	3020	37.21
3	A'	3011	3011	36.65
4	A'	2332	2332	1.59
5	A'	1506	1506	4.65
6	A'	1492	1492	4.41
7	A'	1471	1471	0.05
8	A'	1410	1410	43.53
9	A'	1232	1232	57.82
10	A'	1164	1164	118.92
11	A'	1005	1005	28.43
12	A'	955	955	8.37
13	A'	537	537	1.50
14	A'	381	381	1.96
15	A'	179	179	2.68
16	A"	3076	3076	36.73
17	A"	3058	3058	25.69
18	A"	1486	1486	7.03
19	A"	1263	1263	2.95
20	A"	1177	1177	4.06
21	A"	1033	1033	2.13
22	A"	358	358	2.11
23	A"	220	220	3.71
24	A"	85	85	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-2.146	-0.334	0.000
O2	-0.746	-0.610	0.000
C3	0.000	0.590	0.000
C4	1.445	0.257	0.000
N5	2.593	0.032	0.000
H6	-2.660	-1.305	0.000
H7	-2.438	0.237	0.902
H8	-2.438	0.237	-0.902
H9	-0.219	1.202	-0.897
H10	-0.219	1.202	0.897

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4268	2.3370	3.6401	4.7533	1.0979	1.1065	1.1065	2.6231	2.6231
O2	1.4268		1.4133	2.3570	3.4004	2.0358	2.0955	2.0955	2.0894	2.0894
C3	2.3370	1.4133		1.4832	2.6523	3.2660	2.6231	2.6231	1.1072	1.1072
C4	3.6401	2.3570	1.4832		1.1694	4.3924	3.9865	3.9865	2.1131	2.1131
N5	4.7533	3.4004	2.6523	1.1694		5.4203	5.1150	5.1150	3.1744	3.1744
H6	1.0979	2.0358	3.2660	4.3924	5.4203		1.7998	1.7998	3.6122	3.6122
H7	1.1065	2.0955	2.6231	3.9865	5.1150	1.7998		1.8031	3.0150	2.4200
H8	1.1065	2.0955	2.6231	3.9865	5.1150	1.7998	1.8031		2.4200	3.0150
H9	2.6231	2.0894	1.1072	2.1131	3.1744	3.6122	3.0150	2.4200		1.7934
H10	2.6231	2.0894	1.1072	2.1131	3.1744	3.6122	2.4200	3.0150	1.7934

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: CCSD=FULL/aug-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	110.745	O2	C1	H6	106.762
O2	C1	H7	110.993	O2	C1	H8	110.993
O2	C3	C4	108.901	O2	C3	H9	111.400
O2	C3	H10	111.400	C3	C4	N5	178.120
C4	C3	H9	108.446	C4	C3	H10	108.446
H6	C1	H7	109.460	H6	C1	H8	109.460
H7	C1	H8	109.131	H9	C3	H10	108.159

	hartrees
Energy at 0K	-246.653862
Energy at 298.15K	-246.659517
HF Energy	-245.823957
Nuclear repulsion energy	158.880152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3170	17.52
2	A	3143	3143	4.91
3	A	3093	3093	30.78
4	A	3038	3038	27.13
5	A	3022	3022	36.30
6	A	2317	2317	2.18
7	A	1501	1501	8.52
8	A	1489	1489	6.83
9	A	1480	1480	1.88
10	A	1468	1468	0.94
11	A	1387	1387	20.26
12	A	1313	1313	7.13
13	A	1224	1224	54.49
14	A	1180	1180	11.42
15	A	1161	1161	85.52
16	A	1031	1031	7.80
17	A	953	953	31.23
18	A	902	902	16.90
19	A	592	592	1.53
20	A	394	394	2.90
21	A	352	352	1.06
22	A	255	255	10.95
23	A	176	176	3.84
24	A	114	114	8.35

Atom	x (Å)	y (Å)	z (Å)
C1	1.556	-0.788	0.137
O2	1.096	0.438	-0.439
C3	-0.050	0.939	0.212
C4	-1.246	0.060	0.033
N5	-2.177	-0.637	-0.097
H6	2.469	-1.063	-0.407
H7	0.804	-1.589	0.025
H8	1.791	-0.652	1.209
H9	-0.270	1.922	-0.229
H10	0.119	1.065	1.298

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4306	2.3599	2.9297	3.7442	1.0978	1.1046	1.1061	3.2885	2.6168
O2	1.4306		1.4098	2.4189	3.4622	2.0350	2.0997	2.0945	2.0279	2.0891
C3	2.3599	1.4098		1.4956	2.6656	3.2772	2.6751	2.6298	1.0993	1.1065
C4	2.9297	2.4189	1.4956		1.1701	3.9063	2.6308	3.3338	2.1190	2.1155
N5	3.7442	3.4622	2.6656	1.1701		4.6766	3.1322	4.1780	3.1942	3.1807
H6	1.0978	2.0350	3.2772	3.9063	4.6766		1.7989	1.8003	4.0557	3.6001
H7	1.1046	2.0997	2.6751	2.6308	3.1322	1.7989		1.8043	3.6804	3.0223
H8	1.1061	2.0945	2.6298	3.3338	4.1780	1.8003	1.8043		3.5974	2.3982
H9	3.2885	2.0279	1.0993	2.1190	3.1942	4.0557	3.6804	3.5974		1.7938
H10	2.6168	2.0891	1.1065	2.1155	3.1807	3.6001	3.0223	2.3982	1.7938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.370	O2	C1	H6	106.454
O2	C1	H7	111.182	O2	C1	H8	110.669
O2	C3	C4	112.689	O2	C3	H9	107.194
O2	C3	H10	111.674	C3	C4	N5	179.331
C4	C3	H9	108.524	C4	C3	H10	107.847
H6	C1	H7	109.526	H6	C1	H8	109.551
H7	C1	H8	109.406	H9	C3	H10	108.816

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)