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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	-246.815455
Energy at 298.15K	-246.820916
HF Energy	-245.873158
Nuclear repulsion energy	156.937137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3166	3027
2	A'	3013	2880
3	A'	3007	2874
4	A'	2313	2211
5	A'	1542	1475
6	A'	1518	1451
7	A'	1502	1436
8	A'	1436	1373
9	A'	1248	1193
10	A'	1166	1114
11	A'	1004	960
12	A'	952	910
13	A'	534	511
14	A'	381	364
15	A'	174	166
16	A"	3069	2934
17	A"	3046	2912
18	A"	1498	1432
19	A"	1268	1212
20	A"	1197	1144
21	A"	1039	993
22	A"	334	319
23	A"	221	211
24	A"	63	60

Atom	x (Å)	y (Å)	z (Å)
C1	-2.132	-0.333	0.000
O2	-0.739	-0.612	0.000
C3	0.000	0.588	0.000
C4	1.435	0.264	0.000
N5	2.573	0.032	0.000
H6	-2.643	-1.294	0.000
H7	-2.422	0.233	0.894
H8	-2.422	0.233	-0.894
H9	-0.217	1.195	-0.890
H10	-0.217	1.195	0.890

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4205	2.3224	3.6165	4.7191	1.0882	1.0972	1.0972	2.6061	2.6061
O2	1.4205		1.4091	2.3436	3.3740	2.0225	2.0842	2.0842	2.0802	2.0802
C3	2.3224	1.4091		1.4713	2.6325	3.2445	2.6056	2.6056	1.0986	1.0986
C4	3.6165	2.3436	1.4713		1.1613	4.3653	3.9590	3.9590	2.0950	2.0950
N5	4.7191	3.3740	2.6325	1.1613		5.3819	5.0780	5.0780	3.1512	3.1512
H6	1.0882	2.0225	3.2445	4.3653	5.3819		1.7832	1.7832	3.5873	3.5873
H7	1.0972	2.0842	2.6056	3.9590	5.0780	1.7832		1.7882	2.9943	2.4049
H8	1.0972	2.0842	2.6056	3.9590	5.0780	1.7832	1.7882		2.4049	2.9943
H9	2.6061	2.0802	1.0986	2.0950	3.1512	3.5873	2.9943	2.4049		1.7795
H10	2.6061	2.0802	1.0986	2.0950	3.1512	3.5873	2.4049	2.9943	1.7795

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: CCSD(T)=FULL/TZVP

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	110.319	O2	C1	H6	106.701
O2	C1	H7	111.107	O2	C1	H8	111.107
O2	C3	C4	108.886	O2	C3	H9	111.499
O2	C3	H10	111.499	C3	C4	N5	178.759
C4	C3	H9	108.344	C4	C3	H10	108.344
H6	C1	H7	109.362	H6	C1	H8	109.362
H7	C1	H8	109.153	H9	C3	H10	108.169

	hartrees
Energy at 0K	-246.818066
Energy at 298.15K	-246.823735
HF Energy	-245.874468
Nuclear repulsion energy	159.994953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3166	3027
2	A	3139	3001
3	A	3086	2950
4	A	3024	2891
5	A	3016	2883
6	A	2295	2194
7	A	1531	1464
8	A	1514	1447
9	A	1504	1438
10	A	1494	1428
11	A	1414	1352
12	A	1330	1272
13	A	1237	1182
14	A	1205	1152
15	A	1164	1113
16	A	1040	995
17	A	951	910
18	A	898	859
19	A	596	570
20	A	398	381
21	A	340	325
22	A	259	248
23	A	181	173
24	A	117	112

Atom	x (Å)	y (Å)	z (Å)
C1	1.520	-0.799	0.135
O2	1.101	0.442	-0.426
C3	-0.048	0.947	0.206
C4	-1.232	0.068	0.032
N5	-2.146	-0.639	-0.098
H6	2.464	-1.052	-0.343
H7	0.790	-1.592	-0.061
H8	1.671	-0.707	1.217
H9	-0.264	1.916	-0.243
H10	0.110	1.085	1.285

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4245	2.3479	2.8867	3.6762	1.0882	1.0951	1.0974	3.2704	2.6195
O2	1.4245		1.4059	2.4068	3.4375	2.0240	2.0896	2.0840	2.0173	2.0791
C3	2.3479	1.4059		1.4845	2.6465	3.2575	2.6869	2.5908	1.0899	1.0986
C4	2.8867	2.4068	1.4845		1.1622	3.8803	2.6173	3.2299	2.1045	2.0988
N5	3.6762	3.4375	2.6465	1.1622		4.6350	3.0866	4.0377	3.1762	3.1577
H6	1.0882	2.0240	3.2575	3.8803	4.6350		1.7820	1.7840	4.0325	3.5722
H7	1.0951	2.0896	2.6869	2.6173	3.0866	1.7820		1.7874	3.6672	3.0725
H8	1.0974	2.0840	2.5908	3.2299	4.0377	1.7840	1.7874		3.5714	2.3775
H9	3.2704	2.0173	1.0899	2.1045	3.1762	4.0325	3.6672	3.5714		1.7790
H10	2.6195	2.0791	1.0986	2.0988	3.1577	3.5722	3.0725	2.3775	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.104	O2	C1	H6	106.550
O2	C1	H7	111.391	O2	C1	H8	110.794
O2	C3	C4	112.728	O2	C3	H9	107.173
O2	C3	H10	111.641	C3	C4	N5	178.861
C4	C3	H9	108.697	C4	C3	H10	107.754
H6	C1	H7	109.406	H6	C1	H8	109.426
H7	C1	H8	109.222	H9	C3	H10	108.754

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: CCSD(T)=FULL/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)