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	hartrees
Energy at 0K	-243.572453
Energy at 298.15K	-243.577085
Nuclear repulsion energy	120.289577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3053	3.75
2	A'	3090	2934	6.21
3	A'	1558	1480	11.69
4	A'	1486	1411	13.79
5	A'	1411	1340	73.70
6	A'	1160	1101	0.40
7	A'	988	938	83.85
8	A'	847	804	73.71
9	A'	687	652	44.46
10	A'	353	335	4.08
11	A"	3163	3004	16.04
12	A"	1544	1466	15.30
13	A"	1155	1097	0.00
14	A"	356	338	4.22
15	A"	193	184	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	1.325	0.310	0.000
O2	0.000	0.942	0.000
H3	2.019	1.148	0.000
H4	1.460	-0.311	0.888
H5	1.460	-0.311	-0.888
N6	-1.080	-0.047	0.000
O7	-0.666	-1.200	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4679	1.0878	1.0922	1.0922	2.4318	2.4986
O2	1.4679		2.0292	2.1190	2.1190	1.4649	2.2428
H3	1.0878	2.0292		1.7974	1.7974	3.3217	3.5664
H4	1.0922	2.1190	1.7974		1.7761	2.7039	2.4691
H5	1.0922	2.1190	1.7974	1.7761		2.7039	2.4691
N6	2.4318	1.4649	3.3217	2.7039	2.7039		1.2247
O7	2.4986	2.2428	3.5664	2.4691	2.4691	1.2247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	112.028	O2	C1	H3	104.132
O2	C1	H4	110.874	O2	C1	H5	110.874
O2	N6	O7	112.695	H3	C1	H4	111.066
H3	C1	H5	111.066	H4	C1	H5	108.795

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

using model chemistry: mPW1PW91/3-21G*

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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Number	Element	Mulliken
1	C	-0.429
2	O	-0.351
3	H	0.256
4	H	0.242
5	H	0.242
6	N	0.318
7	O	-0.279

	x	y	z	Total
	2.216	-0.115	0.000	2.219
CHELPG
AIM
ESP

	x	y	z
x	3.952	0.798	0.000
y	0.798	3.850	0.000
z	0.000	0.000	2.158

<r²>	67.152
(<r²>)^1/2	8.195

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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