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	hartrees
Energy at 0K	-244.760727
Energy at 298.15K	-244.765195
Nuclear repulsion energy	121.547137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3078	5.66
2	A'	2983	2942	11.52
3	A'	1657	1634	152.98
4	A'	1447	1427	5.76
5	A'	1387	1368	4.21
6	A'	1134	1118	0.26
7	A'	972	959	46.82
8	A'	836	825	54.03
9	A'	580	572	114.05
10	A'	332	328	1.42
11	A"	3057	3015	17.31
12	A"	1431	1412	10.03
13	A"	1114	1099	0.15
14	A"	377	372	1.98
15	A"	138	136	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.321	0.341	0.000
O2	0.000	0.913	0.000
H3	2.002	1.202	0.000
H4	1.481	-0.283	0.895
H5	1.481	-0.283	-0.895
N6	-1.061	-0.060	0.000
O7	-0.683	-1.196	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4398	1.0971	1.1028	1.1028	2.4164	2.5260
O2	1.4398		2.0228	2.1034	2.1034	1.4397	2.2169
H3	1.0971	2.0228		1.8105	1.8105	3.3131	3.5998
H4	1.1028	2.1034	1.8105		1.7897	2.7042	2.5129
H5	1.1028	2.1034	1.8105	1.7897		2.7042	2.5129
N6	2.4164	1.4397	3.3131	2.7042	2.7042		1.1979
O7	2.5260	2.2169	3.5998	2.5129	2.5129	1.1979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	114.106	O2	C1	H3	104.954
O2	C1	H4	110.938	O2	C1	H5	110.938
O2	N6	O7	114.075	H3	C1	H4	110.770
H3	C1	H5	110.770	H4	C1	H5	108.468

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.169
2	O	-0.311
3	H	0.155
4	H	0.149
5	H	0.149
6	N	0.253
7	O	-0.227

	x	y	z	Total
	2.113	0.069	0.000	2.115
CHELPG
AIM
ESP

	x	y	z
x	4.662	0.888	0.000
y	0.888	4.348	0.000
z	0.000	0.000	2.733

<r²>	66.738
(<r²>)^1/2	8.169

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

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

States and conformations

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