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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	-246.671295
Energy at 298.15K	-246.676751
HF Energy	-245.819792
Nuclear repulsion energy	155.326720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3144	3074
2	A'	2987	2920
3	A'	2982	2915
4	A'	2257	2206
5	A'	1488	1455
6	A'	1474	1442
7	A'	1450	1418
8	A'	1385	1354
9	A'	1207	1181
10	A'	1132	1107
11	A'	979	958
12	A'	939	918
13	A'	522	511
14	A'	373	365
15	A'	171	168
16	A"	3048	2980
17	A"	3025	2958
18	A"	1471	1438
19	A"	1241	1213
20	A"	1160	1135
21	A"	1017	994
22	A"	342	335
23	A"	218	213
24	A"	81	79

Atom	x (Å)	y (Å)	z (Å)
C1	-2.154	-0.327	0.000
O2	-0.749	-0.615	0.000
C3	0.000	0.594	0.000
C4	1.448	0.256	0.000
N5	2.603	0.025	0.000
H6	-2.672	-1.298	0.000
H7	-2.441	0.247	0.905
H8	-2.441	0.247	-0.905
H9	-0.220	1.206	-0.900
H10	-0.220	1.206	0.900

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4344	2.3424	3.6485	4.7698	1.1004	1.1095	1.1095	2.6268	2.6268
O2	1.4344		1.4212	2.3627	3.4119	2.0413	2.1038	2.1038	2.0983	2.0983
C3	2.3424	1.4212		1.4864	2.6643	3.2737	2.6262	2.6262	1.1105	1.1105
C4	3.6485	2.3627	1.4864		1.1782	4.4032	3.9926	3.9926	2.1194	2.1194
N5	4.7698	3.4119	2.6643	1.1782		5.4383	5.1293	5.1293	3.1894	3.1894
H6	1.1004	2.0413	3.2737	4.4032	5.4383		1.8054	1.8054	3.6182	3.6182
H7	1.1095	2.1038	2.6262	3.9926	5.1293	1.8054		1.8096	3.0184	2.4192
H8	1.1095	2.1038	2.6262	3.9926	5.1293	1.8054	1.8096		2.4192	3.0184
H9	2.6268	2.0983	1.1105	2.1194	3.1894	3.6182	3.0184	2.4192		1.8005
H10	2.6268	2.0983	1.1105	2.1194	3.1894	3.6182	2.4192	3.0184	1.8005

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: QCISD(T)/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	110.220	O2	C1	H6	106.529
O2	C1	H7	110.935	O2	C1	H8	110.935
O2	C3	C4	108.672	O2	C3	H9	111.360
O2	C3	H10	111.360	C3	C4	N5	178.228
C4	C3	H9	108.526	C4	C3	H10	108.526
H6	C1	H7	109.559	H6	C1	H8	109.559
H7	C1	H8	109.277	H9	C3	H10	108.317

	hartrees
Energy at 0K	-246.673763
Energy at 298.15K	-246.679337
HF Energy	-245.821234
Nuclear repulsion energy	158.280965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3146	3077
2	A	3116	3047
3	A	3066	2998
4	A	3005	2939
5	A	2993	2927
6	A	2239	2189
7	A	1485	1452
8	A	1472	1440
9	A	1460	1428
10	A	1448	1416
11	A	1363	1333
12	A	1292	1263
13	A	1200	1173
14	A	1161	1136
15	A	1130	1105
16	A	1014	992
17	A	928	908
18	A	883	864
19	A	577	565
20	A	387	378
21	A	336	329
22	A	248	243
23	A	171	168
24	A	111	108

Atom	x (Å)	y (Å)	z (Å)
C1	1.549	-0.799	0.139
O2	1.103	0.439	-0.442
C3	-0.046	0.949	0.214
C4	-1.247	0.069	0.034
N5	-2.179	-0.642	-0.099
H6	2.464	-1.083	-0.402
H7	0.785	-1.592	0.021
H8	1.777	-0.664	1.216
H9	-0.261	1.935	-0.230
H10	0.126	1.072	1.303

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4386	2.3670	2.9295	3.7386	1.1004	1.1075	1.1089	3.2991	2.6223
O2	1.4386		1.4176	2.4265	3.4721	2.0421	2.1075	2.1027	2.0353	2.0975
C3	2.3670	1.4176		1.5000	2.6789	3.2871	2.6801	2.6324	1.1021	1.1098
C4	2.9295	2.4265	1.5000		1.1791	3.9102	2.6246	3.3288	2.1269	2.1220
N5	3.7386	3.4721	2.6789	1.1791		4.6735	3.1147	4.1690	3.2143	3.1963
H6	1.1004	2.0421	3.2871	3.9102	4.6735		1.8048	1.8068	4.0695	3.6073
H7	1.1075	2.1075	2.6801	2.6246	3.1147	1.8048		1.8094	3.6871	3.0287
H8	1.1089	2.1027	2.6324	3.3288	4.1690	1.8068	1.8094		3.6052	2.3969
H9	3.2991	2.0353	1.1021	2.1269	3.2143	4.0695	3.6871	3.6052		1.8009
H10	2.6223	2.0975	1.1098	2.1220	3.1963	3.6073	3.0287	2.3969	1.8009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.933	O2	C1	H6	106.321
O2	C1	H7	111.060	O2	C1	H8	110.587
O2	C3	C4	112.512	O2	C3	H9	107.087
O2	C3	H10	111.599	C3	C4	N5	178.844
C4	C3	H9	108.683	C4	C3	H10	107.868
H6	C1	H7	109.651	H6	C1	H8	109.732
H7	C1	H8	109.442	H9	C3	H10	109.015

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: QCISD(T)/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)