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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	-246.670283
Energy at 298.15K	-246.675742
HF Energy	-245.819942
Nuclear repulsion energy	155.361681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3145	3027
2	A'	2988	2876
3	A'	2983	2871
4	A'	2261	2176
5	A'	1489	1433
6	A'	1475	1420
7	A'	1451	1396
8	A'	1386	1334
9	A'	1209	1163
10	A'	1134	1092
11	A'	981	944
12	A'	940	904
13	A'	523	503
14	A'	373	359
15	A'	172	165
16	A"	3049	2935
17	A"	3027	2913
18	A"	1472	1416
19	A"	1242	1195
20	A"	1161	1118
21	A"	1018	979
22	A"	342	330
23	A"	217	209
24	A"	81	78

Atom	x (Å)	y (Å)	z (Å)
C1	-2.153	-0.327	0.000
O2	-0.749	-0.614	0.000
C3	0.000	0.593	0.000
C4	1.448	0.256	0.000
N5	2.602	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	-0.219	1.205	-0.900
H10	-0.219	1.205	0.900

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4340	2.3419	3.6479	4.7688	1.1004	1.1094	1.1094	2.6266	2.6266
O2	1.4340		1.4208	2.3623	3.4113	2.0410	2.1035	2.1035	2.0980	2.0980
C3	2.3419	1.4208		1.4863	2.6637	3.2732	2.6260	2.6260	1.1104	1.1104
C4	3.6479	2.3623	1.4863		1.1777	4.4026	3.9922	3.9922	2.1190	2.1190
N5	4.7688	3.4113	2.6637	1.1777		5.4373	5.1285	5.1285	3.1885	3.1885
H6	1.1004	2.0410	3.2732	4.4026	5.4373		1.8051	1.8051	3.6179	3.6179
H7	1.1094	2.1035	2.6260	3.9922	5.1285	1.8051		1.8094	3.0183	2.4193
H8	1.1094	2.1035	2.6260	3.9922	5.1285	1.8051	1.8094		2.4193	3.0183
H9	2.6266	2.0980	1.1104	2.1190	3.1885	3.6179	3.0183	2.4193		1.8002
H10	2.6266	2.0980	1.1104	2.1190	3.1885	3.6179	2.4193	3.0183	1.8002

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: CCSD(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	110.237	O2	C1	H6	106.540
O2	C1	H7	110.946	O2	C1	H8	110.946
O2	C3	C4	108.684	O2	C3	H9	111.373
O2	C3	H10	111.373	C3	C4	N5	178.219
C4	C3	H9	108.511	C4	C3	H10	108.511
H6	C1	H7	109.548	H6	C1	H8	109.548
H7	C1	H8	109.267	H9	C3	H10	108.309

	hartrees
Energy at 0K	-246.672737
Energy at 298.15K	-246.678315
HF Energy	-245.821395
Nuclear repulsion energy	158.317694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3147	3029
2	A	3117	3000
3	A	3067	2952
4	A	3007	2894
5	A	2994	2882
6	A	2244	2160
7	A	1486	1430
8	A	1473	1418
9	A	1461	1406
10	A	1449	1394
11	A	1364	1313
12	A	1293	1245
13	A	1201	1156
14	A	1162	1119
15	A	1132	1089
16	A	1015	977
17	A	930	895
18	A	885	851
19	A	578	556
20	A	387	373
21	A	337	324
22	A	249	239
23	A	172	165
24	A	111	107

Atom	x (Å)	y (Å)	z (Å)
C1	1.549	-0.798	0.139
O2	1.102	0.439	-0.442
C3	-0.046	0.948	0.214
C4	-1.247	0.068	0.034
N5	-2.178	-0.642	-0.099
H6	2.465	-1.081	-0.401
H7	0.787	-1.592	0.021
H8	1.778	-0.662	1.216
H9	-0.262	1.934	-0.229
H10	0.126	1.071	1.303

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4382	2.3664	2.9296	3.7384	1.1003	1.1074	1.1089	3.2986	2.6215
O2	1.4382		1.4172	2.4259	3.4710	2.0418	2.1072	2.1020	2.0352	2.0972
C3	2.3664	1.4172		1.4997	2.6781	3.2865	2.6803	2.6314	1.1021	1.1097
C4	2.9296	2.4259	1.4997		1.1786	3.9105	2.6257	3.3288	2.1265	2.1215
N5	3.7384	3.4710	2.6781	1.1786		4.6738	3.1157	4.1689	3.2135	3.1953
H6	1.1003	2.0418	3.2865	3.9105	4.6738		1.8048	1.8061	4.0689	3.6062
H7	1.1074	2.1072	2.6803	2.6257	3.1157	1.8048		1.8096	3.6875	3.0284
H8	1.1089	2.1020	2.6314	3.3288	4.1689	1.8061	1.8096		3.6039	2.3957
H9	3.2986	2.0352	1.1021	2.1265	3.2135	4.0689	3.6875	3.6039		1.8006
H10	2.6215	2.0972	1.1097	2.1215	3.1953	3.6062	3.0284	2.3957	1.8006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.946	O2	C1	H6	106.329
O2	C1	H7	111.078	O2	C1	H8	110.568
O2	C3	C4	112.512	O2	C3	H9	107.111
O2	C3	H10	111.615	C3	C4	N5	178.829
C4	C3	H9	108.675	C4	C3	H10	107.851
H6	C1	H7	109.667	H6	C1	H8	109.678
H7	C1	H8	109.471	H9	C3	H10	108.999

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)