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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	-246.601798
Energy at 298.15K	-246.607371
HF Energy	-245.807824
Nuclear repulsion energy	156.404884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3185	18.84
2	A'	3031	3031	43.79
3	A'	3022	3022	29.70
4	A'	2353	2353	2.36
5	A'	1524	1524	2.35
6	A'	1504	1504	7.43
7	A'	1485	1485	0.24
8	A'	1426	1426	57.44
9	A'	1249	1249	88.16
10	A'	1192	1192	89.03
11	A'	1030	1030	31.73
12	A'	963	963	7.99
13	A'	543	543	0.88
14	A'	384	384	1.72
15	A'	179	179	2.05
16	A"	3088	3088	46.91
17	A"	3068	3068	39.48
18	A"	1491	1491	6.71
19	A"	1271	1271	3.92
20	A"	1189	1189	5.03
21	A"	1043	1043	2.94
22	A"	364	364	1.44
23	A"	228	228	4.13
24	A"	87	87	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-2.136	-0.320	0.000
O2	-0.748	-0.597	0.000
C3	0.000	0.592	0.000
C4	1.441	0.245	0.000
N5	2.585	0.004	0.000
H6	-2.657	-1.288	0.000
H7	-2.436	0.254	0.900
H8	-2.436	0.254	-0.900
H9	-0.209	1.213	-0.895
H10	-0.209	1.213	0.895

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4157	2.3226	3.6219	4.7328	1.0995	1.1088	1.1088	2.6203	2.6203
O2	1.4157		1.4045	2.3457	3.3873	2.0304	2.0941	2.0941	2.0898	2.0898
C3	2.3226	1.4045		1.4826	2.6514	3.2549	2.6192	2.6192	1.1093	1.1093
C4	3.6219	2.3457	1.4826		1.1690	4.3759	3.9809	3.9809	2.1119	2.1119
N5	4.7328	3.3873	2.6514	1.1690		5.3996	5.1080	5.1080	3.1729	3.1729
H6	1.0995	2.0304	3.2549	4.3759	5.3996		1.7992	1.7992	3.6126	3.6126
H7	1.1088	2.0941	2.6192	3.9809	5.1080	1.7992		1.8001	3.0176	2.4254
H8	1.1088	2.0941	2.6192	3.9809	5.1080	1.7992	1.8001		2.4254	3.0176
H9	2.6203	2.0898	1.1093	2.1119	3.1729	3.6126	3.0176	2.4254		1.7907
H10	2.6203	2.0898	1.1093	2.1119	3.1729	3.6126	2.4254	3.0176	1.7907

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: CCSD=FULL/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	110.883	O2	C1	H6	106.983
O2	C1	H7	111.519	O2	C1	H8	111.519
O2	C3	C4	108.646	O2	C3	H9	111.937
O2	C3	H10	111.937	C3	C4	N5	178.342
C4	C3	H9	108.281	C4	C3	H10	108.281
H6	C1	H7	109.116	H6	C1	H8	109.116
H7	C1	H8	108.533	H9	C3	H10	107.636

	hartrees
Energy at 0K	-246.604314
Energy at 298.15K	-246.610008
HF Energy	-245.809701
Nuclear repulsion energy	159.177466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3187	19.32
2	A	3159	3159	7.12
3	A	3106	3106	39.10
4	A	3050	3050	32.96
5	A	3034	3034	36.15
6	A	2337	2337	3.13
7	A	1514	1514	9.51
8	A	1496	1496	2.26
9	A	1491	1491	6.05
10	A	1478	1478	0.62
11	A	1405	1405	26.52
12	A	1327	1327	10.83
13	A	1242	1242	87.00
14	A	1194	1194	35.43
15	A	1185	1185	37.05
16	A	1043	1043	9.45
17	A	979	979	27.38
18	A	910	910	20.43
19	A	597	597	1.67
20	A	401	401	2.89
21	A	358	358	0.88
22	A	259	259	9.67
23	A	177	177	3.47
24	A	119	119	7.36

Atom	x (Å)	y (Å)	z (Å)
C1	1.566	-0.773	0.137
O2	1.087	0.431	-0.445
C3	-0.046	0.927	0.213
C4	-1.248	0.057	0.035
N5	-2.186	-0.630	-0.097
H6	2.473	-1.053	-0.418
H7	0.823	-1.589	0.057
H8	1.823	-0.626	1.205
H9	-0.269	1.915	-0.217
H10	0.123	1.050	1.302

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4199	2.3434	2.9359	3.7620	1.0995	1.1069	1.1085	3.2734	2.5996
O2	1.4199		1.4008	2.4132	3.4579	2.0307	2.0980	2.0935	2.0231	2.0888
C3	2.3434	1.4008		1.4949	2.6646	3.2653	2.6668	2.6247	1.1005	1.1085
C4	2.9359	2.4132	1.4949		1.1698	3.9097	2.6464	3.3569	2.1155	2.1142
N5	3.7620	3.4579	2.6646	1.1698		4.6890	3.1625	4.2152	3.1885	3.1794
H6	1.0995	2.0307	3.2653	3.9097	4.6890		1.7980	1.7999	4.0457	3.5915
H7	1.1069	2.0980	2.6668	2.6464	3.1625	1.7980		1.8018	3.6809	3.0007
H8	1.1085	2.0935	2.6247	3.3569	4.2152	1.7999	1.8018		3.5856	2.3887
H9	3.2734	2.0231	1.1005	2.1155	3.1885	4.0457	3.6809	3.5856		1.7916
H10	2.5996	2.0888	1.1085	2.1142	3.1794	3.5915	3.0007	2.3887	1.7916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.363	O2	C1	H6	106.728
O2	C1	H7	111.660	O2	C1	H8	111.191
O2	C3	C4	112.856	O2	C3	H9	107.355
O2	C3	H10	112.171	C3	C4	N5	179.518
C4	C3	H9	108.238	C4	C3	H10	107.680
H6	C1	H7	109.158	H6	C1	H8	109.203
H7	C1	H8	108.842	H9	C3	H10	108.397

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: CCSD=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)