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	hartrees
Energy at 0K	-244.824521
Energy at 298.15K	-244.828956
Nuclear repulsion energy	121.453688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	3072	6.21
2	A'	2964	2937	12.96
3	A'	1657	1642	176.69
4	A'	1435	1422	6.01
5	A'	1382	1369	4.39
6	A'	1130	1120	0.24
7	A'	962	953	47.51
8	A'	825	818	49.99
9	A'	534	529	138.59
10	A'	326	323	0.58
11	A"	3031	3003	21.79
12	A"	1418	1405	11.68
13	A"	1111	1101	0.13
14	A"	372	369	2.27
15	A"	140	138	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.326	0.355	0.000
O2	0.000	0.913	0.000
H3	1.997	1.221	0.000
H4	1.492	-0.265	0.895
H5	1.492	-0.265	-0.895
N6	-1.064	-0.076	0.000
O7	-0.686	-1.200	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4382	1.0955	1.1019	1.1019	2.4284	2.5422
O2	1.4382		2.0207	2.1015	2.1015	1.4529	2.2215
H3	1.0955	2.0207		1.8070	1.8070	3.3246	3.6133
H4	1.1019	2.1015	1.8070		1.7904	2.7150	2.5329
H5	1.1019	2.1015	1.8070	1.7904		2.7150	2.5329
N6	2.4284	1.4529	3.3246	2.7150	2.7150		1.1862
O7	2.5422	2.2215	3.6133	2.5329	2.5329	1.1862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	114.270	O2	C1	H3	104.982
O2	C1	H4	110.958	O2	C1	H5	110.958
O2	N6	O7	114.281	H3	C1	H4	110.635
H3	C1	H5	110.635	H4	C1	H5	108.660

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

using model chemistry: PBEPBE/6-311G**

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	-0.198
2	O	-0.246
3	H	0.150
4	H	0.140
5	H	0.140
6	N	0.172
7	O	-0.157

	x	y	z	Total
	2.073	-0.028	0.000	2.073
CHELPG
AIM
ESP

	x	y	z
x	4.846	0.916	0.000
y	0.916	4.534	0.000
z	0.000	0.000	2.829

<r²>	67.302
(<r²>)^1/2	8.204

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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