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	hartrees
Energy at 0K	-244.849344
Energy at 298.15K
HF Energy	-244.849344
Nuclear repulsion energy	121.890880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	326	324	0.70
2	A'	546	542	157.10
3	A'	824	817	54.84
4	A'	961	953	47.46
5	A'	1134	1124	0.08
6	A'	1381	1370	4.06
7	A'	1433	1422	5.14
8	A'	1643	1629	191.85
9	A'	2965	2941	12.73
10	A'	3091	3066	4.81
11	A"	155	153	0.04
12	A"	371	368	1.64
13	A"	1111	1102	0.30
14	A"	1419	1408	11.30
15	A"	3032	3008	15.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.323	0.350	0.000
O2	0.000	0.908	0.000
H3	1.995	1.213	0.000
H4	1.486	-0.268	0.894
H5	1.486	-0.268	-0.894
N6	-1.059	-0.070	0.000
O7	-0.687	-1.194	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4356	1.0939	1.0993	1.0993	2.4184	2.5343
O2	1.4356		2.0184	2.0957	2.0957	1.4412	2.2113
H3	1.0939	2.0184		1.8034	1.8034	3.3125	3.6036
H4	1.0993	2.0957	1.8034		1.7881	2.7049	2.5255
H5	1.0993	2.0957	1.8034	1.7881		2.7049	2.5255
N6	2.4184	1.4412	3.3125	2.7049	2.7049		1.1842
O7	2.5343	2.2113	3.6036	2.5255	2.5255	1.1842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	114.417	O2	C1	H3	105.067
O2	C1	H4	110.830	O2	C1	H5	110.830
O2	N6	O7	114.402	H3	C1	H4	110.628
H3	C1	H5	110.628	H4	C1	H5	108.836

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	0.048
2	O	-0.371
3	H	0.122
4	H	0.130
5	H	0.130
6	N	0.199
7	O	-0.258

	x	y	z	Total
	2.149	0.021	0.000	2.149
CHELPG
AIM
ESP

	x	y	z
x	5.915	0.875	0.000
y	0.875	5.408	0.000
z	0.000	0.000	3.732

<r²>	67.125
(<r²>)^1/2	8.193

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

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