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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	-246.896911
Energy at 298.15K	-246.890220
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3332	3139	30.38
2	A'	3205	3019	36.70
3	A'	3188	3003	40.28
4	A'	2631	2479	2.29
5	A'	1668	1571	1.11
6	A'	1651	1555	5.93
7	A'	1633	1539	0.37
8	A'	1567	1477	74.00
9	A'	1369	1290	102.46
10	A'	1286	1211	142.58
11	A'	1103	1040	44.32
12	A'	1015	957	13.65
13	A'	596	562	2.94
14	A'	408	385	3.55
15	A'	199	188	3.12
16	A"	3243	3055	74.35
17	A"	3240	3053	27.16
18	A"	1645	1550	6.02
19	A"	1395	1314	4.30
20	A"	1298	1223	6.83
21	A"	1145	1079	3.65
22	A"	420	396	3.96
23	A"	234	221	6.18
24	A"	92	87	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-2.134	-0.338	0.000
O2	-0.737	-0.605	0.000
C3	0.000	0.598	0.000
C4	1.427	0.260	0.000
N5	2.582	0.023	0.000
H6	-2.629	-1.308	0.000
H7	-2.432	0.225	0.894
H8	-2.432	0.225	-0.894
H9	-0.223	1.209	-0.888
H10	-0.223	1.209	0.888

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4213	2.3299	3.6108	4.7294	1.0889	1.0977	1.0977	2.6143	2.6143
O2	1.4213		1.4108	2.3310	3.3784	2.0180	2.0876	2.0876	2.0841	2.0841
C3	2.3299	1.4108		1.4669	2.6453	3.2472	2.6176	2.6176	1.1008	1.1008
C4	3.6108	2.3310	1.4669		1.1787	4.3487	3.9615	3.9615	2.1005	2.1005
N5	4.7294	3.3784	2.6453	1.1787		5.3783	5.0970	5.0970	3.1719	3.1719
H6	1.0889	2.0180	3.2472	4.3487	5.3783		1.7854	1.7854	3.5937	3.5937
H7	1.0977	2.0876	2.6176	3.9615	5.0970	1.7854		1.7872	3.0040	2.4185
H8	1.0977	2.0876	2.6176	3.9615	5.0970	1.7854	1.7872		2.4185	3.0040
H9	2.6143	2.0841	1.1008	2.1005	3.1719	3.5937	3.0040	2.4185		1.7765
H10	2.6143	2.0841	1.1008	2.1005	3.1719	3.5937	2.4185	3.0040	1.7765

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: G3MP2

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3332	3140	32.08
2	A	3312	3121	11.33
3	A	3262	3074	50.89
4	A	3222	3036	32.88
5	A	3198	3013	40.62
6	A	2617	2465	1.00
7	A	1658	1562	8.68
8	A	1647	1552	4.07
9	A	1645	1550	2.30
10	A	1628	1534	0.55
11	A	1540	1451	32.90
12	A	1446	1362	14.84
13	A	1362	1283	111.38
14	A	1301	1225	22.07
15	A	1287	1213	86.73
16	A	1146	1080	9.66
17	A	1041	981	39.36
18	A	960	904	38.76
19	A	650	612	1.48
20	A	424	399	2.30
21	A	408	385	3.40
22	A	282	266	16.48
23	A	185	175	3.64
24	A	119	112	10.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.538	-0.789	0.141
O2	1.087	0.430	-0.444
C3	-0.050	0.943	0.212
C4	-1.231	0.073	0.040
N5	-2.158	-0.643	-0.100
H6	2.444	-1.064	-0.397
H7	0.792	-1.584	0.032
H8	1.769	-0.652	1.205
H9	-0.256	1.920	-0.233
H10	0.130	1.080	1.288

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4253	2.3510	2.9016	3.7063	1.0889	1.0957	1.0974	3.2700	2.6062
O2	1.4253		1.4089	2.3947	3.4349	2.0191	2.0910	2.0864	2.0162	2.0826
C3	2.3510	1.4089		1.4776	2.6567	3.2588	2.6705	2.6151	1.0922	1.0998
C4	2.9016	2.3947	1.4776		1.1792	3.8716	2.6152	3.2987	2.1069	2.1037
N5	3.7063	3.4349	2.6567	1.1792		4.6307	3.0993	4.1377	3.1948	3.1826
H6	1.0889	2.0191	3.2588	3.8716	4.6307		1.7844	1.7861	4.0270	3.5764
H7	1.0957	2.0910	2.6705	2.6152	3.0993	1.7844		1.7885	3.6671	3.0193
H8	1.0974	2.0864	2.6151	3.2987	4.1377	1.7861	1.7885		3.5744	2.3859
H9	3.2700	2.0162	1.0922	2.1069	3.1948	4.0270	3.6671	3.5744		1.7793
H10	2.6062	2.0826	1.0998	2.1037	3.1826	3.5764	3.0193	2.3859	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.281	O2	C1	H6	106.798
O2	C1	H7	111.389	O2	C1	H8	110.932
O2	C3	C4	112.742	O2	C3	H9	107.597
O2	C3	H10	111.991	C3	C4	N5	179.445
C4	C3	H9	108.111	C4	C3	H10	107.825
H6	C1	H7	109.231	H6	C1	H8	109.243
H7	C1	H8	109.191	H9	C3	H10	108.433

All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: G3MP2

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)