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	hartrees
Energy at 0K	-244.774455
Energy at 298.15K	-244.778942
Nuclear repulsion energy	122.008908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	3076	5.36
2	A'	2972	2941	11.09
3	A'	1650	1633	146.95
4	A'	1433	1419	5.73
5	A'	1377	1363	3.50
6	A'	1134	1122	0.15
7	A'	970	960	42.44
8	A'	839	830	53.00
9	A'	583	577	114.49
10	A'	335	332	1.34
11	A"	3045	3013	15.58
12	A"	1417	1402	9.31
13	A"	1113	1101	0.30
14	A"	377	373	1.25
15	A"	144	142	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.316	0.337	0.000
O2	0.000	0.911	0.000
H3	2.001	1.194	0.000
H4	1.472	-0.289	0.894
H5	1.472	-0.289	-0.894
N6	-1.056	-0.059	0.000
O7	-0.681	-1.190	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4357	1.0973	1.1029	1.1029	2.4053	2.5136
O2	1.4357		2.0213	2.0994	2.0994	1.4341	2.2082
H3	1.0973	2.0213		1.8107	1.8107	3.3046	3.5883
H4	1.1029	2.0994	1.8107		1.7889	2.6922	2.4995
H5	1.1029	2.0994	1.8107	1.7889		2.6922	2.4995
N6	2.4053	1.4341	3.3046	2.6922	2.6922		1.1915
O7	2.5136	2.2082	3.5883	2.4995	2.4995	1.1915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	113.887	O2	C1	H3	105.095
O2	C1	H4	110.909	O2	C1	H5	110.909
O2	N6	O7	114.176	H3	C1	H4	110.772
H3	C1	H5	110.772	H4	C1	H5	108.387

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.288
2	O	-0.185
3	H	0.158
4	H	0.153
5	H	0.153
6	N	0.171
7	O	-0.162

	x	y	z	Total
	2.023	0.090	0.000	2.025
CHELPG
AIM
ESP

	x	y	z
x	4.929	0.873	0.000
y	0.873	4.467	0.000
z	0.000	0.000	3.012

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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