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	hartrees
Energy at 0K	-243.548161
Energy at 298.15K	-243.552464
Nuclear repulsion energy	119.777082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3006	11.53
2	A'	3052	2928	29.49
3	A'	1562	1499	9.51
4	A'	1495	1435	94.26
5	A'	1462	1402	57.59
6	A'	1176	1128	9.40
7	A'	1005	964	48.45
8	A'	851	816	279.63
9	A'	565	542	8.53
10	A'	334	320	7.97
11	A"	3142	3015	24.66
12	A"	1543	1480	6.00
13	A"	1142	1096	0.05
14	A"	222	213	0.46
15	A"	141	135	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	1.330	0.317	0.000
O2	0.000	0.948	0.000
H3	2.023	1.157	0.000
H4	1.467	-0.305	0.889
H5	1.467	-0.305	-0.889
N6	-1.086	-0.053	0.000
O7	-0.667	-1.207	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4719	1.0896	1.0940	1.0940	2.4437	2.5119
O2	1.4719		2.0339	2.1244	2.1244	1.4770	2.2563
H3	1.0896	2.0339		1.7998	1.7998	3.3363	3.5816
H4	1.0940	2.1244	1.7998		1.7789	2.7149	2.4815
H5	1.0940	2.1244	1.7998	1.7789		2.7149	2.4815
N6	2.4437	1.4770	3.3363	2.7149	2.7149		1.2279
O7	2.5119	2.2563	3.5816	2.4815	2.4815	1.2279

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	111.924	O2	C1	H3	104.129
O2	C1	H4	110.919	O2	C1	H5	110.919
O2	N6	O7	112.732	H3	C1	H4	111.025
H3	C1	H5	111.025	H4	C1	H5	108.791

All results from a given calculation for CH₃ONO (Methyl nitrite)

using model chemistry: B3PW91/3-21G*

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	-0.426
2	O	-0.339
3	H	0.253
4	H	0.239
5	H	0.239
6	N	0.306
7	O	-0.272

	x	y	z	Total
	2.204	-0.117	0.000	2.207
CHELPG
AIM
ESP

<r²>	67.648
(<r²>)^1/2	8.225

All results from a given calculation for CH3ONO (Methyl nitrite)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for CH₃ONO (Methyl nitrite)