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	hartrees
Energy at 0K	-244.944411
Energy at 298.15K	-244.949152
Nuclear repulsion energy	123.944271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3065	5.92
2	A'	3086	2937	11.05
3	A'	1746	1661	153.05
4	A'	1505	1432	8.00
5	A'	1454	1384	2.42
6	A'	1200	1142	0.53
7	A'	1052	1001	124.13
8	A'	912	868	86.67
9	A'	748	712	72.11
10	A'	363	346	3.38
11	A"	3171	3017	15.23
12	A"	1491	1419	10.74
13	A"	1168	1111	0.61
14	A"	389	370	2.63
15	A"	193	184	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.312	0.311	0.000
O2	0.000	0.879	0.000
H3	1.982	1.167	0.000
H4	1.468	-0.304	0.888
H5	1.468	-0.304	-0.888
N6	-1.035	-0.024	0.000
O7	-0.693	-1.161	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4295	1.0873	1.0919	1.0919	2.3705	2.4873
O2	1.4295		2.0031	2.0845	2.0845	1.3733	2.1539
H3	1.0873	2.0031		1.7940	1.7940	3.2437	3.5464
H4	1.0919	2.0845	1.7940		1.7769	2.6709	2.4892
H5	1.0919	2.0845	1.7940	1.7769		2.6709	2.4892
N6	2.3705	1.3733	3.2437	2.6709	2.6709		1.1865
O7	2.4873	2.1539	3.5464	2.4892	2.4892	1.1865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	115.493	O2	C1	H3	104.655
O2	C1	H4	110.811	O2	C1	H5	110.811
O2	N6	O7	114.388	H3	C1	H4	110.811
H3	C1	H5	110.811	H4	C1	H5	108.909

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

using model chemistry: mPW1PW91/6-31G**

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	-0.177
2	O	-0.351
3	H	0.167
4	H	0.162
5	H	0.162
6	N	0.313
7	O	-0.276

	x	y	z	Total
	2.258	0.211	0.000	2.268
CHELPG
AIM
ESP

<r²>	64.760
(<r²>)^1/2	8.047

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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