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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	-246.665811
Energy at 298.15K	-246.671346
HF Energy	-245.842969
Nuclear repulsion energy	156.570554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3143	3026
2	A'	2988	2877
3	A'	2981	2870
4	A'	2288	2202
5	A'	1542	1485
6	A'	1523	1467
7	A'	1499	1443
8	A'	1431	1378
9	A'	1243	1196
10	A'	1169	1126
11	A'	1010	972
12	A'	952	917
13	A'	539	519
14	A'	385	370
15	A'	178	171
16	A"	3042	2929
17	A"	3018	2906
18	A"	1510	1454
19	A"	1278	1231
20	A"	1193	1149
21	A"	1042	1003
22	A"	357	344
23	A"	228	220
24	A"	82	79

Atom	x (Å)	y (Å)	z (Å)
C1	-2.136	-0.324	0.000
O2	-0.744	-0.604	0.000
C3	0.000	0.592	0.000
C4	1.439	0.254	0.000
N5	2.581	0.014	0.000
H6	-2.647	-1.290	0.000
H7	-2.429	0.245	0.897
H8	-2.429	0.245	-0.897
H9	-0.215	1.205	-0.893
H10	-0.215	1.205	0.893

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4203	2.3239	3.6212	4.7285	1.0926	1.1021	1.1021	2.6122	2.6122
O2	1.4203		1.4083	2.3452	3.3810	2.0227	2.0896	2.0896	2.0854	2.0854
C3	2.3239	1.4083		1.4779	2.6446	3.2473	2.6124	2.6124	1.1040	1.1040
C4	3.6212	2.3452	1.4779		1.1668	4.3675	3.9704	3.9704	2.1061	2.1061
N5	4.7285	3.3810	2.6446	1.1668		5.3872	5.0944	5.0944	3.1671	3.1671
H6	1.0926	2.0227	3.2473	4.3675	5.3872		1.7910	1.7910	3.5962	3.5962
H7	1.1021	2.0896	2.6124	3.9704	5.0944	1.7910		1.7949	3.0046	2.4130
H8	1.1021	2.0896	2.6124	3.9704	5.0944	1.7910	1.7949		2.4130	3.0046
H9	2.6122	2.0854	1.1040	2.1061	3.1671	3.5962	3.0046	2.4130		1.7855
H10	2.6122	2.0854	1.1040	2.1061	3.1671	3.5962	2.4130	3.0046	1.7855

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: QCISD(T)/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	110.482	O2	C1	H6	106.480
O2	C1	H7	111.249	O2	C1	H8	111.249
O2	C3	C4	108.666	O2	C3	H9	111.636
O2	C3	H10	111.636	C3	C4	N5	178.704
C4	C3	H9	108.442	C4	C3	H10	108.442
H6	C1	H7	109.387	H6	C1	H8	109.387
H7	C1	H8	109.039	H9	C3	H10	107.923

	hartrees
Energy at 0K	-246.668658
Energy at 298.15K	-246.674330
HF Energy	-245.844656
Nuclear repulsion energy	159.492735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3142	3025
2	A	3114	2998
3	A	3059	2945
4	A	3004	2892
5	A	2992	2880
6	A	2270	2185
7	A	1532	1475
8	A	1515	1459
9	A	1511	1455
10	A	1497	1441
11	A	1402	1350
12	A	1328	1278
13	A	1233	1187
14	A	1196	1151
15	A	1168	1125
16	A	1042	1003
17	A	957	922
18	A	896	863
19	A	594	572
20	A	404	389
21	A	350	337
22	A	261	251
23	A	178	171
24	A	120	115

Atom	x (Å)	y (Å)	z (Å)
C1	1.546	-0.785	0.139
O2	1.090	0.432	-0.443
C3	-0.046	0.937	0.212
C4	-1.243	0.065	0.037
N5	-2.166	-0.636	-0.099
H6	2.463	-1.054	-0.392
H7	0.805	-1.589	0.021
H8	1.767	-0.650	1.210
H9	-0.260	1.918	-0.225
H10	0.128	1.065	1.294

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4243	2.3462	2.9169	3.7227	1.0927	1.1001	1.1020	3.2711	2.6014
O2	1.4243		1.4046	2.4092	3.4439	2.0242	2.0938	2.0882	2.0188	2.0838
C3	2.3462	1.4046		1.4909	2.6584	3.2591	2.6727	2.6076	1.0952	1.1034
C4	2.9169	2.4092	1.4909		1.1676	3.8942	2.6324	3.3081	2.1136	2.1110
N5	3.7227	3.4439	2.6584	1.1676		4.6569	3.1226	4.1452	3.1895	3.1770
H6	1.0927	2.0242	3.2591	3.8942	4.6569		1.7902	1.7923	4.0340	3.5753
H7	1.1001	2.0938	2.6727	2.6324	3.1226	1.7902		1.7953	3.6737	3.0206
H8	1.1020	2.0882	2.6076	3.3081	4.1452	1.7923	1.7953		3.5722	2.3734
H9	3.2711	2.0188	1.0952	2.1136	3.1895	4.0340	3.6737	3.5722		1.7853
H10	2.6014	2.0838	1.1034	2.1110	3.1770	3.5753	3.0206	2.3734	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.070	O2	C1	H6	106.322
O2	C1	H7	111.434	O2	C1	H8	110.858
O2	C3	C4	112.588	O2	C3	H9	107.078
O2	C3	H10	111.816	C3	C4	N5	178.881
C4	C3	H9	108.669	C4	C3	H10	107.990
H6	C1	H7	109.453	H6	C1	H8	109.493
H7	C1	H8	109.226	H9	C3	H10	108.594

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: QCISD(T)/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)