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	hartrees
Energy at 0K	-244.779215
Energy at 298.15K	-244.783889
HF Energy	-244.552818
Nuclear repulsion energy	122.623049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3068	7.22
2	A'	3104	2946	12.31
3	A'	1645	1562	131.37
4	A'	1536	1458	6.56
5	A'	1477	1402	6.71
6	A'	1205	1144	0.66
7	A'	1025	973	117.74
8	A'	871	827	70.10
9	A'	679	645	107.00
10	A'	357	339	2.47
11	A"	3185	3023	18.20
12	A"	1526	1448	8.37
13	A"	1179	1119	1.01
14	A"	377	357	2.50
15	A"	195	185	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.330	0.324	0.000
O2	0.000	0.877	0.000
H3	1.986	1.191	0.000
H4	1.495	-0.287	0.890
H5	1.495	-0.287	-0.890
N6	-1.028	-0.022	0.000
O7	-0.720	-1.178	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4403	1.0873	1.0917	1.0917	2.3833	2.5405
O2	1.4403		2.0106	2.0934	2.0934	1.3661	2.1773
H3	1.0873	2.0106		1.7931	1.7931	3.2492	3.5958
H4	1.0917	2.0934	1.7931		1.7794	2.6890	2.5478
H5	1.0917	2.0934	1.7931	1.7794		2.6890	2.5478
N6	2.3833	1.3661	3.2492	2.6890	2.6890		1.1962
O7	2.5405	2.1773	3.5958	2.5478	2.5478	1.1962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	116.233	O2	C1	H3	104.529
O2	C1	H4	110.791	O2	C1	H5	110.791
O2	N6	O7	116.213	H3	C1	H4	110.752
H3	C1	H5	110.752	H4	C1	H5	109.173

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

using model chemistry: B2PLYP/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	-0.245
2	O	-0.349
3	H	0.190
4	H	0.182
5	H	0.182
6	N	0.294
7	O	-0.255

	x	y	z	Total
	2.214	0.114	0.000	2.217
CHELPG
AIM
ESP

	x	y	z
x	4.280	0.838	0.000
y	0.838	4.200	0.000
z	0.000	0.000	2.620

<r²>	65.916
(<r²>)^1/2	8.119

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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