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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	-246.688149
Energy at 298.15K	-246.693606
HF Energy	-245.818480
Nuclear repulsion energy	155.309634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3160	3082
2	A'	2993	2919
3	A'	2987	2913
4	A'	2168	2114
5	A'	1489	1452
6	A'	1475	1439
7	A'	1450	1414
8	A'	1383	1349
9	A'	1205	1175
10	A'	1128	1101
11	A'	975	951
12	A'	938	915
13	A'	523	510
14	A'	372	363
15	A'	171	167
16	A"	3062	2986
17	A"	3031	2955
18	A"	1473	1437
19	A"	1240	1209
20	A"	1161	1133
21	A"	1017	991
22	A"	343	334
23	A"	219	213
24	A"	82	80

Atom	x (Å)	y (Å)	z (Å)
C1	-2.153	-0.325	0.000
O2	-0.748	-0.615	0.000
C3	0.000	0.594	0.000
C4	1.444	0.257	0.000
N5	2.604	0.021	0.000
H6	-2.671	-1.295	0.000
H7	-2.438	0.249	0.904
H8	-2.438	0.249	-0.904
H9	-0.223	1.206	-0.899
H10	-0.223	1.206	0.899

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4342	2.3411	3.6432	4.7698	1.0990	1.1082	1.1082	2.6227	2.6227
O2	1.4342		1.4217	2.3587	3.4122	2.0393	2.1022	2.1022	2.0972	2.0972
C3	2.3411	1.4217		1.4824	2.6669	3.2712	2.6232	2.6232	1.1100	1.1100
C4	3.6432	2.3587	1.4824		1.1848	4.3972	3.9856	3.9856	2.1176	2.1176
N5	4.7698	3.4122	2.6669	1.1848		5.4366	5.1281	5.1281	3.1945	3.1945
H6	1.0990	2.0393	3.2712	4.3972	5.4366		1.8038	1.8038	3.6129	3.6129
H7	1.1082	2.1022	2.6232	3.9856	5.1281	1.8038		1.8078	3.0127	2.4133
H8	1.1082	2.1022	2.6232	3.9856	5.1281	1.8038	1.8078		2.4133	3.0127
H9	2.6227	2.0972	1.1100	2.1176	3.1945	3.6129	3.0127	2.4133		1.7989
H10	2.6227	2.0972	1.1100	2.1176	3.1945	3.6129	2.4133	3.0127	1.7989

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: MP4=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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.109	O2	C1	H6	106.474
O2	C1	H7	110.899	O2	C1	H8	110.899
O2	C3	C4	108.602	O2	C3	H9	111.267
O2	C3	H10	111.267	C3	C4	N5	178.376
C4	C3	H9	108.692	C4	C3	H10	108.692
H6	C1	H7	109.615	H6	C1	H8	109.615
H7	C1	H8	109.296	H9	C3	H10	108.255

	hartrees
Energy at 0K	-246.690787
Energy at 298.15K	-246.696358
HF Energy	-245.819844
Nuclear repulsion energy	158.301876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3161	3083
2	A	3124	3046
3	A	3080	3003
4	A	3008	2934
5	A	3002	2928
6	A	2147	2094
7	A	1487	1450
8	A	1475	1438
9	A	1459	1423
10	A	1449	1413
11	A	1361	1327
12	A	1290	1258
13	A	1198	1168
14	A	1162	1133
15	A	1125	1098
16	A	1012	987
17	A	926	903
18	A	884	862
19	A	577	563
20	A	385	376
21	A	335	327
22	A	249	242
23	A	172	167
24	A	112	109

Atom	x (Å)	y (Å)	z (Å)
C1	1.540	-0.803	0.140
O2	1.105	0.438	-0.442
C3	-0.043	0.951	0.213
C4	-1.242	0.074	0.036
N5	-2.177	-0.642	-0.100
H6	2.457	-1.089	-0.395
H7	0.774	-1.591	0.014
H8	1.761	-0.671	1.217
H9	-0.255	1.936	-0.233
H10	0.131	1.077	1.301

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4383	2.3651	2.9191	3.7289	1.0990	1.1063	1.1077	3.2965	2.6216
O2	1.4383		1.4183	2.4230	3.4729	2.0403	2.1059	2.1007	2.0341	2.0964
C3	2.3651	1.4183		1.4960	2.6817	3.2843	2.6780	2.6267	1.1013	1.1092
C4	2.9191	2.4230	1.4960		1.1858	3.9014	2.6143	3.3120	2.1251	2.1194
N5	3.7289	3.4729	2.6817	1.1858		4.6654	3.1019	4.1531	3.2192	3.2012
H6	1.0990	2.0403	3.2843	3.9014	4.6654		1.8034	1.8047	4.0663	3.6030
H7	1.1063	2.1059	2.6780	2.6143	3.1019	1.8034		1.8081	3.6824	3.0316
H8	1.1077	2.1007	2.6267	3.3120	4.1531	1.8047	1.8081		3.6009	2.3924
H9	3.2965	2.0341	1.1013	2.1251	3.2192	4.0663	3.6824	3.6009		1.7997
H10	2.6216	2.0964	1.1092	2.1194	3.2012	3.6030	3.0316	2.3924	1.7997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.771	O2	C1	H6	106.278
O2	C1	H7	111.034	O2	C1	H8	110.519
O2	C3	C4	112.460	O2	C3	H9	106.998
O2	C3	H10	111.496	C3	C4	N5	178.783
C4	C3	H9	108.853	C4	C3	H10	107.962
H6	C1	H7	109.724	H6	C1	H8	109.735
H7	C1	H8	109.501	H9	C3	H10	109.001

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: MP4=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)