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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	-246.709659
Energy at 298.15K	-246.715160
HF Energy	-245.848940
Nuclear repulsion energy	156.439117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3161	3066
2	A'	3002	2911
3	A'	2994	2904
4	A'	2189	2123
5	A'	1536	1489
6	A'	1513	1468
7	A'	1490	1445
8	A'	1423	1380
9	A'	1236	1198
10	A'	1166	1130
11	A'	1006	975
12	A'	946	918
13	A'	536	520
14	A'	378	366
15	A'	176	170
16	A"	3060	2968
17	A"	3031	2939
18	A"	1495	1450
19	A"	1268	1229
20	A"	1191	1155
21	A"	1037	1006
22	A"	352	341
23	A"	221	214
24	A"	74	72

Atom	x (Å)	y (Å)	z (Å)
C1	-2.136	-0.315	0.000
O2	-0.746	-0.605	0.000
C3	0.000	0.592	0.000
C4	1.437	0.252	0.000
N5	2.585	0.003	0.000
H6	-2.655	-1.276	0.000
H7	-2.424	0.257	0.897
H8	-2.424	0.257	-0.897
H9	-0.214	1.204	-0.893
H10	-0.214	1.204	0.893

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4205	2.3204	3.6174	4.7316	1.0923	1.1019	1.1019	2.6072	2.6072
O2	1.4205		1.4098	2.3443	3.3854	2.0235	2.0894	2.0894	2.0859	2.0859
C3	2.3204	1.4098		1.4764	2.6508	3.2457	2.6068	2.6068	1.1036	1.1036
C4	3.6174	2.3443	1.4764		1.1745	4.3671	3.9640	3.9640	2.1044	2.1044
N5	4.7316	3.3854	2.6508	1.1745		5.3933	5.0952	5.0952	3.1734	3.1734
H6	1.0923	2.0235	3.2457	4.3671	5.3933		1.7907	1.7907	3.5921	3.5921
H7	1.1019	2.0894	2.6068	3.9640	5.0952	1.7907		1.7942	2.9980	2.4049
H8	1.1019	2.0894	2.6068	3.9640	5.0952	1.7907	1.7942		2.4049	2.9980
H9	2.6072	2.0859	1.1036	2.1044	3.1734	3.5921	2.9980	2.4049		1.7861
H10	2.6072	2.0859	1.1036	2.1044	3.1734	3.5921	2.4049	2.9980	1.7861

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: MP4/6-311G**

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	110.135	O2	C1	H6	106.540
O2	C1	H7	111.228	O2	C1	H8	111.228
O2	C3	C4	108.610	O2	C3	H9	111.601
O2	C3	H10	111.601	C3	C4	N5	178.874
C4	C3	H9	108.444	C4	C3	H10	108.444
H6	C1	H7	109.394	H6	C1	H8	109.394
H7	C1	H8	109.008	H9	C3	H10	108.047

	hartrees
Energy at 0K	-246.712360
Energy at 298.15K	-246.718012
HF Energy	-245.850538
Nuclear repulsion energy	159.371458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3162	3066
2	A	3129	3034
3	A	3077	2984
4	A	3016	2924
5	A	3008	2917
6	A	2168	2102
7	A	1525	1479
8	A	1503	1457
9	A	1497	1452
10	A	1486	1441
11	A	1396	1354
12	A	1321	1281
13	A	1227	1190
14	A	1195	1159
15	A	1163	1128
16	A	1033	1002
17	A	955	926
18	A	893	866
19	A	590	572
20	A	398	386
21	A	344	334
22	A	258	250
23	A	176	171
24	A	116	113

Atom	x (Å)	y (Å)	z (Å)
C1	1.540	-0.788	0.140
O2	1.093	0.431	-0.446
C3	-0.041	0.939	0.213
C4	-1.239	0.070	0.040
N5	-2.169	-0.635	-0.101
H6	2.455	-1.066	-0.388
H7	0.794	-1.588	0.024
H8	1.760	-0.651	1.210
H9	-0.255	1.919	-0.224
H10	0.135	1.061	1.295

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4243	2.3426	2.9107	3.7201	1.0923	1.0999	1.1017	3.2685	2.5943
O2	1.4243		1.4063	2.4091	3.4488	2.0246	2.0939	2.0881	2.0199	2.0847
C3	2.3426	1.4063		1.4897	2.6652	3.2574	2.6677	2.6017	1.0945	1.1031
C4	2.9107	2.4091	1.4897		1.1756	3.8888	2.6238	3.3001	2.1113	2.1086
N5	3.7201	3.4488	2.6652	1.1756		4.6531	3.1149	4.1426	3.1947	3.1834
H6	1.0923	2.0246	3.2574	3.8888	4.6531		1.7893	1.7917	4.0348	3.5697
H7	1.0999	2.0939	2.6677	2.6238	3.1149	1.7893		1.7945	3.6688	3.0116
H8	1.1017	2.0881	2.6017	3.3001	4.1426	1.7917	1.7945		3.5672	2.3630
H9	3.2685	2.0199	1.0945	2.1113	3.1947	4.0348	3.6688	3.5672		1.7872
H10	2.5943	2.0847	1.1031	2.1086	3.1834	3.5697	3.0116	2.3630	1.7872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.698	O2	C1	H6	106.376
O2	C1	H7	111.446	O2	C1	H8	110.863
O2	C3	C4	112.549	O2	C3	H9	107.085
O2	C3	H10	111.785	C3	C4	N5	178.729
C4	C3	H9	108.606	C4	C3	H10	107.897
H6	C1	H7	109.413	H6	C1	H8	109.500
H7	C1	H8	109.189	H9	C3	H10	108.825

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: MP4/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)