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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	-246.726298
Energy at 298.15K	-246.731743
HF Energy	-245.872893
Nuclear repulsion energy	156.800874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3167	3048
2	A'	3014	2901
3	A'	3008	2895
4	A'	2309	2223
5	A'	1541	1483
6	A'	1517	1461
7	A'	1501	1445
8	A'	1435	1381
9	A'	1246	1200
10	A'	1163	1119
11	A'	1002	964
12	A'	950	914
13	A'	532	512
14	A'	380	365
15	A'	173	166
16	A"	3070	2955
17	A"	3046	2932
18	A"	1497	1441
19	A"	1265	1218
20	A"	1195	1150
21	A"	1038	999
22	A"	330	317
23	A"	219	211
24	A"	61	59

Atom	x (Å)	y (Å)	z (Å)
C1	-2.134	-0.334	0.000
O2	-0.740	-0.613	0.000
C3	0.000	0.588	0.000
C4	1.436	0.263	0.000
N5	2.576	0.034	0.000
H6	-2.645	-1.296	0.000
H7	-2.424	0.232	0.895
H8	-2.424	0.232	-0.895
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		1.4218	2.3248	3.6201	4.7240	1.0889	1.0979	1.0979	2.6088	2.6088
O2	1.4218		1.4104	2.3459	3.3778	2.0240	2.0857	2.0857	2.0818	2.0818
C3	2.3248	1.4104		1.4727	2.6347	3.2474	2.6081	2.6081	1.0993	1.0993
C4	3.6201	2.3459	1.4727		1.1621	4.3692	3.9627	3.9627	2.0966	2.0966
N5	4.7240	3.3778	2.6347	1.1621		5.3873	5.0828	5.0828	3.1531	3.1531
H6	1.0889	2.0240	3.2474	4.3692	5.3873		1.7844	1.7844	3.5905	3.5905
H7	1.0979	2.0857	2.6081	3.9627	5.0828	1.7844		1.7897	2.9973	2.4076
H8	1.0979	2.0857	2.6081	3.9627	5.0828	1.7844	1.7897		2.4076	2.9973
H9	2.6088	2.0818	1.0993	2.0966	3.1531	3.5905	2.9973	2.4076		1.7809
H10	2.6088	2.0818	1.0993	2.0966	3.1531	3.5905	2.4076	2.9973	1.7809

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: CCSD(T)/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	110.344	O2	C1	H6	106.697
O2	C1	H7	111.090	O2	C1	H8	111.090
O2	C3	C4	108.896	O2	C3	H9	111.495
O2	C3	H10	111.495	C3	C4	N5	178.661
C4	C3	H9	108.328	C4	C3	H10	108.328
H6	C1	H7	109.365	H6	C1	H8	109.365
H7	C1	H8	109.183	H9	C3	H10	108.200

	hartrees
Energy at 0K	-246.728921
Energy at 298.15K	-246.734583
HF Energy	-245.874189
Nuclear repulsion energy	159.891452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3166	3048
2	A	3140	3022
3	A	3086	2971
4	A	3024	2911
5	A	3017	2904
6	A	2291	2205
7	A	1530	1473
8	A	1513	1456
9	A	1503	1447
10	A	1493	1437
11	A	1413	1360
12	A	1329	1279
13	A	1235	1189
14	A	1204	1159
15	A	1161	1118
16	A	1039	1001
17	A	950	914
18	A	897	863
19	A	595	572
20	A	398	383
21	A	338	325
22	A	258	249
23	A	180	174
24	A	117	112

Atom	x (Å)	y (Å)	z (Å)
C1	1.520	-0.801	0.135
O2	1.102	0.442	-0.426
C3	-0.048	0.948	0.207
C4	-1.233	0.069	0.032
N5	-2.146	-0.640	-0.098
H6	2.468	-1.051	-0.339
H7	0.791	-1.594	-0.064
H8	1.667	-0.708	1.219
H9	-0.263	1.918	-0.244
H10	0.110	1.086	1.286

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4256	2.3496	2.8884	3.6763	1.0890	1.0958	1.0981	3.2726	2.6209
O2	1.4256		1.4069	2.4083	3.4387	2.0252	2.0911	2.0853	2.0186	2.0805
C3	2.3496	1.4069		1.4857	2.6485	3.2593	2.6908	2.5901	1.0906	1.0993
C4	2.8884	2.4083	1.4857		1.1630	3.8841	2.6212	3.2281	2.1061	2.1001
N5	3.6763	3.4387	2.6485	1.1630		4.6380	3.0880	4.0342	3.1794	3.1596
H6	1.0890	2.0252	3.2593	3.8841	4.6380		1.7839	1.7850	4.0347	3.5724
H7	1.0958	2.0911	2.6908	2.6212	3.0880	1.7839		1.7887	3.6712	3.0771
H8	1.0981	2.0853	2.5901	3.2281	4.0342	1.7850	1.7887		3.5720	2.3760
H9	3.2726	2.0186	1.0906	2.1061	3.1794	4.0347	3.6712	3.5720		1.7805
H10	2.6209	2.0805	1.0993	2.1001	3.1596	3.5724	3.0771	2.3760	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.092	O2	C1	H6	106.525
O2	C1	H7	111.394	O2	C1	H8	110.766
O2	C3	C4	112.704	O2	C3	H9	107.173
O2	C3	H10	111.646	C3	C4	N5	178.716
C4	C3	H9	108.701	C4	C3	H10	107.732
H6	C1	H7	109.473	H6	C1	H8	109.401
H7	C1	H8	109.229	H9	C3	H10	108.795

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: CCSD(T)/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)