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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	-244.871415
Energy at 298.15K	-244.877137
HF Energy	-244.422380
Nuclear repulsion energy	155.456638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3003	17.04
2	A'	3101	2885	25.40
3	A'	3094	2879	19.90
4	A'	2454	2283	1.07
5	A'	1638	1524	2.84
6	A'	1626	1513	6.90
7	A'	1567	1458	1.32
8	A'	1485	1381	30.82
9	A'	1249	1162	19.61
10	A'	1159	1078	101.93
11	A'	980	912	4.49
12	A'	965	898	31.14
13	A'	590	549	1.14
14	A'	389	362	2.37
15	A'	189	176	0.88
16	A"	3143	2924	49.60
17	A"	3127	2910	25.42
18	A"	1611	1499	8.51
19	A"	1332	1239	0.78
20	A"	1218	1134	3.23
21	A"	1109	1032	2.80
22	A"	454	422	0.33
23	A"	231	214	6.32
24	A"	92	85	1.13

Atom	x (Å)	y (Å)	z (Å)
C1	-2.150	-0.439	0.000
O2	-0.706	-0.629	0.000
C3	0.000	0.637	0.000
C4	1.436	0.331	0.000
N5	2.566	0.089	0.000
H6	-2.578	-1.438	0.000
H7	-2.482	0.103	0.891
H8	-2.482	0.103	-0.891
H9	-0.244	1.232	-0.886
H10	-0.244	1.232	0.886

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4564	2.4041	3.6676	4.7458	1.0867	1.0942	1.0942	2.6856	2.6856
O2	1.4564		1.4489	2.3469	3.3501	2.0391	2.1174	2.1174	2.1121	2.1121
C3	2.4041	1.4489		1.4681	2.6239	3.3088	2.6907	2.6907	1.0952	1.0952
C4	3.6676	2.3469	1.4681		1.1558	4.3859	4.0245	4.0245	2.1020	2.1020
N5	4.7458	3.3501	2.6239	1.1558		5.3658	5.1265	5.1265	3.1600	3.1600
H6	1.0867	2.0391	3.3088	4.3859	5.3658		1.7824	1.7824	3.6554	3.6554
H7	1.0942	2.1174	2.6907	4.0245	5.1265	1.7824		1.7814	3.0732	2.5073
H8	1.0942	2.1174	2.6907	4.0245	5.1265	1.7824	1.7814		2.5073	3.0732
H9	2.6856	2.1121	1.0952	2.1020	3.1600	3.6554	3.0732	2.5073		1.7728
H10	2.6856	2.1121	1.0952	2.1020	3.1600	3.6554	2.5073	3.0732	1.7728

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: CID/3-21G*

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	111.682	O2	C1	H6	105.686
O2	C1	H7	111.436	O2	C1	H8	111.436
O2	C3	C4	107.135	O2	C3	H9	111.486
O2	C3	H10	111.486	C3	C4	N5	179.980
C4	C3	H9	109.316	C4	C3	H10	109.316
H6	C1	H7	109.624	H6	C1	H8	109.624
H7	C1	H8	108.979	H9	C3	H10	108.071

	hartrees
Energy at 0K	-244.874714
Energy at 298.15K	-244.880549
HF Energy	-244.425702
Nuclear repulsion energy	158.265259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3230	3005	18.07
2	A	3201	2979	4.79
3	A	3159	2940	37.65
4	A	3113	2897	23.98
5	A	3103	2887	23.52
6	A	2436	2267	2.14
7	A	1633	1519	8.39
8	A	1612	1500	9.82
9	A	1600	1489	3.49
10	A	1567	1458	0.82
11	A	1458	1356	9.40
12	A	1371	1276	2.80
13	A	1251	1164	9.04
14	A	1220	1135	3.16
15	A	1170	1089	92.31
16	A	1085	1010	7.47
17	A	935	870	32.30
18	A	916	852	20.41
19	A	631	587	1.78
20	A	441	411	0.37
21	A	399	371	4.59
22	A	268	250	13.51
23	A	192	179	3.57
24	A	125	116	11.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.585	-0.784	0.143
O2	1.088	0.455	-0.447
C3	-0.095	0.950	0.219
C4	-1.257	0.053	0.042
N5	-2.149	-0.669	-0.106
H6	2.483	-1.037	-0.416
H7	0.854	-1.590	0.050
H8	1.835	-0.646	1.199
H9	-0.311	1.918	-0.230
H10	0.076	1.088	1.292

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4601	2.4162	2.9647	3.7440	1.0867	1.0924	1.0942	3.3229	2.6651
O2	1.4601		1.4445	2.4285	3.4431	2.0432	2.1182	2.1164	2.0359	2.1085
C3	2.4162	1.4445		1.4790	2.6356	3.3161	2.7174	2.6890	1.0889	1.0951
C4	2.9647	2.4285	1.4790		1.1568	3.9219	2.6750	3.3741	2.1093	2.1004
N5	3.7440	3.4431	2.6356	1.1568		4.6562	3.1446	4.1914	3.1761	3.1607
H6	1.0867	2.0432	3.3161	3.9219	4.6562		1.7820	1.7835	4.0715	3.6362
H7	1.0924	2.1182	2.7174	2.6750	3.1446	1.7820		1.7817	3.7079	3.0529
H8	1.0942	2.1164	2.6890	3.3741	4.1914	1.7835	1.7817		3.6362	2.4709
H9	3.3229	2.0359	1.0889	2.1093	3.1761	4.0715	3.7079	3.6362		1.7766
H10	2.6651	2.1085	1.0951	2.1004	3.1607	3.6362	3.0529	2.4709	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.575	O2	C1	H6	105.755
O2	C1	H7	111.348	O2	C1	H8	111.091
O2	C3	C4	112.329	O2	C3	H9	106.105
O2	C3	H10	111.505	C3	C4	N5	178.637
C4	C3	H9	109.510	C4	C3	H10	108.448
H6	C1	H7	109.722	H6	C1	H8	109.729
H7	C1	H8	109.144	H9	C3	H10	108.870

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: CID/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)