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	hartrees
Energy at 0K	-244.621605
Energy at 298.15K
HF Energy	-243.753629
Nuclear repulsion energy	124.966483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3228	3228
2	A'	3121	3121
3	A'	1500	1500
4	A'	1435	1435
5	A'	1424	1424
6	A'	1150	1150
7	A'	949	949
8	A'	678	678
9	A'	609	609
10	A"	3254	3254
11	A"	1760	1760
12	A"	1494	1494
13	A"	1131	1131
14	A"	485	485
15	A"	41i	41i

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.316	0.000
N2	-0.010	0.168	0.000
H3	1.043	-1.622	0.000
H4	-0.493	-1.654	0.902
H5	-0.493	-1.654	-0.902
O6	0.001	0.728	-1.091
O7	0.001	0.728	1.091

	C1	N2	H3	H4	H5	O6	O7
C1		1.4839	1.0861	1.0829	1.0829	2.3169	2.3169
N2	1.4839		2.0768	2.0900	2.0900	1.2261	1.2261
H3	1.0861	2.0768		1.7816	1.7816	2.7927	2.7927
H4	1.0829	2.0900	1.7816		1.8046	3.1453	2.4406
H5	1.0829	2.0900	1.7816	1.8046		2.4406	3.1453
O6	2.3169	1.2261	2.7927	3.1453	2.4406		2.1810
O7	2.3169	1.2261	2.7927	2.4406	3.1453	2.1810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.189	C1	N2	O7	117.189
N2	C1	H3	106.804	N2	C1	H4	108.010
N2	C1	H5	108.010	H3	C1	H4	110.453
H3	C1	H5	110.453	H4	C1	H5	112.865
O6	N2	O7	125.599

All results from a given calculation for CH₃NO₂ (Methane, nitro-)

using model chemistry: ROMP2/6-311+G(3df,2p)

States and conformations

	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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Number	Element	Mulliken
1	C	0.278
2	N	0.618
3	H	0.150
4	H	0.157
5	H	0.157
6	O	-0.679
7	O	-0.679

<r²>	64.123
(<r²>)^1/2	8.008

All results from a given calculation for CH3NO2 (Methane, nitro-)

using model chemistry: ROMP2/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃NO₂ (Methane, nitro-)