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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	-246.587920
Energy at 298.15K	-246.593437
HF Energy	-245.785593
Nuclear repulsion energy	156.175955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3183	3061
2	A'	3019	2904
3	A'	3000	2884
4	A'	2220	2134
5	A'	1560	1500
6	A'	1542	1483
7	A'	1510	1452
8	A'	1434	1379
9	A'	1242	1194
10	A'	1172	1127
11	A'	1003	965
12	A'	960	923
13	A'	535	514
14	A'	381	367
15	A'	175	169
16	A"	3082	2964
17	A"	3037	2920
18	A"	1532	1473
19	A"	1274	1225
20	A"	1196	1150
21	A"	1054	1014
22	A"	356	342
23	A"	229	221
24	A"	86	82

Atom	x (Å)	y (Å)	z (Å)
C1	-2.139	-0.335	0.000
O2	-0.740	-0.604	0.000
C3	0.000	0.600	0.000
C4	1.433	0.257	0.000
N5	2.588	0.018	0.000
H6	-2.638	-1.308	0.000
H7	-2.438	0.231	0.897
H8	-2.438	0.231	-0.897
H9	-0.220	1.213	-0.892
H10	-0.220	1.213	0.892

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4244	2.3346	3.6213	4.7402	1.0926	1.1019	1.1019	2.6224	2.6224
O2	1.4244		1.4135	2.3382	3.3859	2.0236	2.0937	2.0937	2.0906	2.0906
C3	2.3346	1.4135		1.4736	2.6522	3.2552	2.6238	2.6238	1.1048	1.1048
C4	3.6213	2.3382	1.4736		1.1789	4.3615	3.9739	3.9739	2.1081	2.1081
N5	4.7402	3.3859	2.6522	1.1789		5.3913	5.1095	5.1095	3.1793	3.1793
H6	1.0926	2.0236	3.2552	4.3615	5.3913		1.7918	1.7918	3.6050	3.6050
H7	1.1019	2.0937	2.6238	3.9739	5.1095	1.7918		1.7939	3.0140	2.4257
H8	1.1019	2.0937	2.6238	3.9739	5.1095	1.7918	1.7939		2.4257	3.0140
H9	2.6224	2.0906	1.1048	2.1081	3.1793	3.6050	3.0140	2.4257		1.7837
H10	2.6224	2.0906	1.1048	2.1081	3.1793	3.6050	2.4257	3.0140	1.7837

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: MP4=FULL/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	110.703	O2	C1	H6	106.271
O2	C1	H7	111.301	O2	C1	H8	111.301
O2	C3	C4	108.147	O2	C3	H9	111.642
O2	C3	H10	111.642	C3	C4	N5	178.242
C4	C3	H9	108.845	C4	C3	H10	108.845
H6	C1	H7	109.470	H6	C1	H8	109.470
H7	C1	H8	108.979	H9	C3	H10	107.657

	hartrees
Energy at 0K	-246.590772
Energy at 298.15K	-246.596408
HF Energy	-245.787476
Nuclear repulsion energy	159.133683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3182	3060
2	A	3133	3012
3	A	3102	2982
4	A	3029	2913
5	A	3021	2905
6	A	2201	2117
7	A	1551	1492
8	A	1535	1476
9	A	1526	1467
10	A	1510	1452
11	A	1408	1354
12	A	1325	1274
13	A	1233	1186
14	A	1200	1154
15	A	1170	1125
16	A	1049	1009
17	A	954	918
18	A	907	872
19	A	589	567
20	A	399	384
21	A	346	332
22	A	258	248
23	A	176	170
24	A	119	114

Atom	x (Å)	y (Å)	z (Å)
C1	1.545	-0.790	0.141
O2	1.089	0.431	-0.445
C3	-0.049	0.944	0.212
C4	-1.238	0.072	0.038
N5	-2.166	-0.644	-0.099
H6	2.453	-1.065	-0.401
H7	0.797	-1.589	0.035
H8	1.779	-0.650	1.208
H9	-0.256	1.925	-0.230
H10	0.129	1.077	1.294

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4288	2.3559	2.9148	3.7217	1.0928	1.0998	1.1016	3.2788	2.6112
O2	1.4288		1.4107	2.4039	3.4457	2.0252	2.0970	2.0927	2.0218	2.0888
C3	2.3559	1.4107		1.4855	2.6650	3.2668	2.6766	2.6220	1.0960	1.1040
C4	2.9148	2.4039	1.4855		1.1797	3.8871	2.6267	3.3156	2.1150	2.1112
N5	3.7217	3.4457	2.6650	1.1797		4.6484	3.1134	4.1562	3.2042	3.1888
H6	1.0928	2.0252	3.2668	3.8871	4.6484		1.7908	1.7931	4.0386	3.5864
H7	1.0998	2.0970	2.6766	2.6267	3.1134	1.7908		1.7949	3.6784	3.0231
H8	1.1016	2.0927	2.6220	3.3156	4.1562	1.7931	1.7949		3.5837	2.3904
H9	3.2788	2.0218	1.0960	2.1150	3.2042	4.0386	3.6784	3.5837		1.7859
H10	2.6112	2.0888	1.1040	2.1112	3.1888	3.5864	3.0231	2.3904	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.131	O2	C1	H6	106.096
O2	C1	H7	111.401	O2	C1	H8	110.930
O2	C3	C4	112.175	O2	C3	H9	106.851
O2	C3	H10	111.753	C3	C4	N5	178.664
C4	C3	H9	109.102	C4	C3	H10	108.331
H6	C1	H7	109.519	H6	C1	H8	109.590
H7	C1	H8	109.248	H9	C3	H10	108.540

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: MP4=FULL/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)