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	hartrees
Energy at 0K	-243.553292
Energy at 298.15K	-243.557957
Nuclear repulsion energy	120.269786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3065	3.97
2	A'	3081	2942	5.93
3	A'	1551	1481	11.15
4	A'	1477	1411	12.36
5	A'	1400	1337	73.95
6	A'	1150	1098	0.27
7	A'	979	935	75.47
8	A'	839	801	75.20
9	A'	678	647	45.61
10	A'	368	352	4.08
11	A"	3153	3011	16.61
12	A"	1536	1467	15.10
13	A"	1147	1095	0.00
14	A"	355	339	3.99
15	A"	214	204	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	1.322	0.306	0.000
O2	0.000	0.947	0.000
H3	2.021	1.139	0.000
H4	1.452	-0.317	0.887
H5	1.452	-0.317	-0.887
N6	-1.083	-0.048	0.000
O7	-0.659	-1.198	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4692	1.0872	1.0918	1.0918	2.4310	2.4871
O2	1.4692		2.0299	2.1195	2.1195	1.4714	2.2442
H3	1.0872	2.0299		1.7972	1.7972	3.3234	3.5556
H4	1.0918	2.1195	1.7972		1.7746	2.6989	2.4533
H5	1.0918	2.1195	1.7972	1.7746		2.6989	2.4533
N6	2.4310	1.4714	3.3234	2.6989	2.6989		1.2251
O7	2.4871	2.2442	3.5556	2.4533	2.4533	1.2251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	111.522	O2	C1	H3	104.133
O2	C1	H4	110.848	O2	C1	H5	110.848
O2	N6	O7	112.344	H3	C1	H4	111.129
H3	C1	H5	111.129	H4	C1	H5	108.725

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

using model chemistry: B1B95/3-21G*

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	-0.413
2	O	-0.345
3	H	0.248
4	H	0.235
5	H	0.235
6	N	0.311
7	O	-0.272

	x	y	z	Total
	2.162	-0.139	0.000	2.166
CHELPG
AIM
ESP

	x	y	z
x	3.988	0.798	0.000
y	0.798	3.859	0.000
z	0.000	0.000	2.162

<r²>	67.023
(<r²>)^1/2	8.187

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

using model chemistry: B1B95/3-21G*

States and conformations

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