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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	-246.564133
Energy at 298.15K	-246.569631
HF Energy	-245.786854
Nuclear repulsion energy	156.177984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3172	3052
2	A'	3015	2900
3	A'	3001	2887
4	A'	2310	2223
5	A'	1558	1499
6	A'	1541	1483
7	A'	1508	1451
8	A'	1434	1380
9	A'	1243	1196
10	A'	1173	1129
11	A'	1005	967
12	A'	960	924
13	A'	532	512
14	A'	381	366
15	A'	173	167
16	A"	3073	2957
17	A"	3037	2922
18	A"	1531	1473
19	A"	1274	1225
20	A"	1195	1149
21	A"	1053	1013
22	A"	348	335
23	A"	227	219
24	A"	85	81

Atom	x (Å)	y (Å)	z (Å)
C1	-2.141	-0.337	0.000
O2	-0.741	-0.605	0.000
C3	0.000	0.600	0.000
C4	1.437	0.257	0.000
N5	2.586	0.021	0.000
H6	-2.639	-1.310	0.000
H7	-2.440	0.229	0.898
H8	-2.440	0.229	-0.898
H9	-0.218	1.213	-0.892
H10	-0.218	1.213	0.892

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4255	2.3369	3.6273	4.7407	1.0933	1.1024	1.1024	2.6260	2.6260
O2	1.4255		1.4139	2.3424	3.3854	2.0250	2.0945	2.0945	2.0911	2.0911
C3	2.3369	1.4139		1.4778	2.6500	3.2576	2.6261	2.6261	1.1045	1.1045
C4	3.6273	2.3424	1.4778		1.1725	4.3671	3.9800	3.9800	2.1099	2.1099
N5	4.7407	3.3854	2.6500	1.1725		5.3921	5.1097	5.1097	3.1748	3.1748
H6	1.0933	2.0250	3.2576	4.3671	5.3921		1.7929	1.7929	3.6088	3.6088
H7	1.1024	2.0945	2.6261	3.9800	5.1097	1.7929		1.7953	3.0180	2.4299
H8	1.1024	2.0945	2.6261	3.9800	5.1097	1.7929	1.7953		2.4299	3.0180
H9	2.6260	2.0911	1.1045	2.1099	3.1748	3.6088	3.0180	2.4299		1.7847
H10	2.6260	2.0911	1.1045	2.1099	3.1748	3.6088	2.4299	3.0180	1.7847

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: CCSD(T)/6-31G*

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	110.780	O2	C1	H6	106.272
O2	C1	H7	111.265	O2	C1	H8	111.265
O2	C3	C4	108.179	O2	C3	H9	111.680
O2	C3	H10	111.680	C3	C4	N5	178.143
C4	C3	H9	108.723	C4	C3	H10	108.723
H6	C1	H7	109.479	H6	C1	H8	109.479
H7	C1	H8	109.030	H9	C3	H10	107.783

	hartrees
Energy at 0K	-246.566833
Energy at 298.15K	-246.572455
HF Energy	-245.788793
Nuclear repulsion energy	159.121848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3172	3052
2	A	3130	3011
3	A	3093	2976
4	A	3025	2910
5	A	3022	2907
6	A	2294	2207
7	A	1549	1491
8	A	1533	1475
9	A	1525	1468
10	A	1509	1451
11	A	1408	1355
12	A	1326	1275
13	A	1234	1187
14	A	1199	1153
15	A	1172	1127
16	A	1049	1009
17	A	956	920
18	A	906	872
19	A	588	566
20	A	399	384
21	A	341	328
22	A	255	246
23	A	174	168
24	A	117	113

Atom	x (Å)	y (Å)	z (Å)
C1	1.551	-0.787	0.141
O2	1.087	0.432	-0.445
C3	-0.051	0.943	0.213
C4	-1.243	0.067	0.037
N5	-2.166	-0.644	-0.098
H6	2.460	-1.058	-0.403
H7	0.806	-1.590	0.037
H8	1.788	-0.645	1.208
H9	-0.261	1.924	-0.228
H10	0.125	1.074	1.295

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4298	2.3588	2.9231	3.7273	1.0935	1.1002	1.1021	3.2817	2.6130
O2	1.4298		1.4107	2.4071	3.4441	2.0265	2.0979	2.0935	2.0228	2.0895
C3	2.3588	1.4107		1.4895	2.6625	3.2694	2.6802	2.6250	1.0960	1.1037
C4	2.9231	2.4071	1.4895		1.1732	3.8948	2.6354	3.3257	2.1169	2.1135
N5	3.7273	3.4441	2.6625	1.1732		4.6543	3.1222	4.1635	3.1998	3.1844
H6	1.0935	2.0265	3.2694	3.8948	4.6543		1.7920	1.7940	4.0409	3.5890
H7	1.1002	2.0979	2.6802	2.6354	3.1222	1.7920		1.7961	3.6824	3.0237
H8	1.1021	2.0935	2.6250	3.3257	4.1635	1.7940	1.7961		3.5859	2.3928
H9	3.2817	2.0228	1.0960	2.1169	3.1998	4.0409	3.6824	3.5859		1.7866
H10	2.6130	2.0895	1.1037	2.1135	3.1844	3.5890	3.0237	2.3928	1.7866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.283	O2	C1	H6	106.090
O2	C1	H7	111.371	O2	C1	H8	110.894
O2	C3	C4	112.161	O2	C3	H9	106.929
O2	C3	H10	111.825	C3	C4	N5	178.705
C4	C3	H9	108.967	C4	C3	H10	108.253
H6	C1	H7	109.550	H6	C1	H8	109.590
H7	C1	H8	109.289	H9	C3	H10	108.616

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: CCSD(T)/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)