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	hartrees
Energy at 0K	-244.877060
Energy at 298.15K	-244.881534
HF Energy	-244.877060
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3069	10.94
2	A'	3001	2942	16.30
3	A'	1670	1637	163.02
4	A'	1484	1455	4.68
5	A'	1426	1398	5.96
6	A'	1160	1137	0.17
7	A'	965	946	60.49
8	A'	832	815	46.64
9	A'	552	541	131.55
10	A'	331	324	0.77
11	A"	3074	3013	26.10
12	A"	1475	1446	7.98
13	A"	1138	1115	0.38
14	A"	368	361	2.30
15	A"	161	158	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.329	0.353	0.000
O2	0.000	0.910	0.000
H3	1.996	1.220	0.000
H4	1.494	-0.265	0.895
H5	1.494	-0.265	-0.895
N6	-1.063	-0.069	0.000
O7	-0.690	-1.201	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4416	1.0943	1.0995	1.0995	2.4294	2.5478
O2	1.4416		2.0200	2.1005	2.1005	1.4449	2.2207
H3	1.0943	2.0200		1.8051	1.8051	3.3196	3.6162
H4	1.0995	2.1005	1.8051		1.7897	2.7161	2.5389
H5	1.0995	2.1005	1.8051	1.7897		2.7161	2.5389
N6	2.4294	1.4449	3.3196	2.7161	2.7161		1.1921
O7	2.5478	2.2207	3.6162	2.5389	2.5389	1.1921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	114.623	O2	C1	H3	104.780
O2	C1	H4	110.789	O2	C1	H5	110.789
O2	N6	O7	114.389	H3	C1	H4	110.743
H3	C1	H5	110.743	H4	C1	H5	108.962

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

using model chemistry: B97D3/6-31G*

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	-0.253
2	O	-0.325
3	H	0.187
4	H	0.177
5	H	0.177
6	N	0.266
7	O	-0.229

	x	y	z	Total
	2.108	0.042	0.000	2.108
CHELPG
AIM
ESP

	x	y	z
x	4.598	0.907	0.000
y	0.907	4.332	0.000
z	0.000	0.000	2.691

<r²>	67.078
(<r²>)^1/2	8.190

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

using model chemistry: B97D3/6-31G*

States and conformations

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