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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	-246.565129
Energy at 298.15K	-246.570626
HF Energy	-245.786697
Nuclear repulsion energy	156.144006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3171	3042
2	A'	3013	2890
3	A'	2999	2877
4	A'	2305	2211
5	A'	1558	1495
6	A'	1541	1478
7	A'	1508	1446
8	A'	1433	1375
9	A'	1242	1192
10	A'	1172	1124
11	A'	1004	963
12	A'	959	920
13	A'	532	510
14	A'	380	365
15	A'	173	166
16	A"	3071	2946
17	A"	3034	2911
18	A"	1530	1468
19	A"	1273	1221
20	A"	1194	1146
21	A"	1053	1010
22	A"	348	334
23	A"	228	218
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	1.438	0.256	0.000
N5	2.587	0.021	0.000
H6	-2.640	-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		1.4257	2.3371	3.6278	4.7417	1.0934	1.1025	1.1025	2.6261	2.6261
O2	1.4257		1.4142	2.3427	3.3862	2.0253	2.0949	2.0949	2.0915	2.0915
C3	2.3371	1.4142		1.4781	2.6508	3.2580	2.6262	2.6262	1.1047	1.1047
C4	3.6278	2.3427	1.4781		1.1731	4.3677	3.9804	3.9804	2.1104	2.1104
N5	4.7417	3.3862	2.6508	1.1731		5.3932	5.1107	5.1107	3.1759	3.1759
H6	1.0934	2.0253	3.2580	4.3677	5.3932		1.7932	1.7932	3.6091	3.6091
H7	1.1025	2.0949	2.6262	3.9804	5.1107	1.7932		1.7954	3.0181	2.4299
H8	1.1025	2.0949	2.6262	3.9804	5.1107	1.7932	1.7954		2.4299	3.0181
H9	2.6261	2.0915	1.1047	2.1104	3.1759	3.6091	3.0181	2.4299		1.7849
H10	2.6261	2.0915	1.1047	2.1104	3.1759	3.6091	2.4299	3.0181	1.7849

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: QCISD(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	110.764	O2	C1	H6	106.268
O2	C1	H7	111.265	O2	C1	H8	111.265
O2	C3	C4	108.170	O2	C3	H9	111.678
O2	C3	H10	111.678	C3	C4	N5	178.143
C4	C3	H9	108.732	C4	C3	H10	108.732
H6	C1	H7	109.484	H6	C1	H8	109.484
H7	C1	H8	109.025	H9	C3	H10	107.778

	hartrees
Energy at 0K	-246.567849
Energy at 298.15K	-246.573469
HF Energy	-245.788638
Nuclear repulsion energy	159.087373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3170	3041
2	A	3129	3001
3	A	3091	2966
4	A	3023	2900
5	A	3020	2897
6	A	2288	2195
7	A	1549	1486
8	A	1532	1470
9	A	1525	1463
10	A	1508	1447
11	A	1407	1350
12	A	1325	1271
13	A	1233	1183
14	A	1198	1149
15	A	1170	1123
16	A	1048	1005
17	A	954	916
18	A	905	868
19	A	588	564
20	A	399	383
21	A	341	327
22	A	255	245
23	A	174	167
24	A	117	113

Atom	x (Å)	y (Å)	z (Å)
C1	1.551	-0.787	0.141
O2	1.088	0.432	-0.446
C3	-0.050	0.944	0.213
C4	-1.243	0.068	0.037
N5	-2.166	-0.644	-0.098
H6	2.460	-1.058	-0.403
H7	0.806	-1.590	0.037
H8	1.787	-0.645	1.208
H9	-0.261	1.925	-0.228
H10	0.126	1.074	1.295

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4301	2.3591	2.9236	3.7278	1.0936	1.1003	1.1022	3.2820	2.6129
O2	1.4301		1.4110	2.4076	3.4447	2.0267	2.0982	2.0938	2.0231	2.0899
C3	2.3591	1.4110		1.4899	2.6634	3.2698	2.6807	2.6248	1.0961	1.1039
C4	2.9236	2.4076	1.4899		1.1738	3.8955	2.6360	3.3256	2.1173	2.1138
N5	3.7278	3.4447	2.6634	1.1738		4.6551	3.1226	4.1637	3.2010	3.1853
H6	1.0936	2.0267	3.2698	3.8955	4.6551		1.7923	1.7942	4.0413	3.5889
H7	1.1003	2.0982	2.6807	2.6360	3.1226	1.7923		1.7963	3.6830	3.0239
H8	1.1022	2.0938	2.6248	3.3256	4.1637	1.7942	1.7963		3.5859	2.3921
H9	3.2820	2.0231	1.0961	2.1173	3.2010	4.0413	3.6830	3.5859		1.7869
H10	2.6129	2.0899	1.1039	2.1138	3.1853	3.5889	3.0239	2.3921	1.7869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.267	O2	C1	H6	106.084
O2	C1	H7	111.368	O2	C1	H8	110.888
O2	C3	C4	112.160	O2	C3	H9	106.921
O2	C3	H10	111.822	C3	C4	N5	178.677
C4	C3	H9	108.973	C4	C3	H10	108.245
H6	C1	H7	109.563	H6	C1	H8	109.593
H7	C1	H8	109.288	H9	C3	H10	108.632

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)