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	hartrees
Energy at 0K	-245.033938
Energy at 298.15K	-245.038665
Nuclear repulsion energy	124.268344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3059	6.08
2	A'	3066	2941	11.87
3	A'	1729	1659	167.33
4	A'	1492	1432	7.71
5	A'	1446	1387	2.20
6	A'	1198	1149	0.30
7	A'	1036	993	112.26
8	A'	895	859	87.84
9	A'	719	690	113.65
10	A'	357	343	2.60
11	A"	3140	3012	16.20
12	A"	1478	1418	10.87
13	A"	1164	1117	0.64
14	A"	379	364	2.09
15	A"	196	188	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.311	0.316	0.000
O2	0.000	0.877	0.000
H3	1.979	1.172	0.000
H4	1.472	-0.296	0.887
H5	1.472	-0.296	-0.887
N6	-1.032	-0.033	0.000
O7	-0.695	-1.158	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4258	1.0849	1.0894	1.0894	2.3690	2.4899
O2	1.4258		2.0004	2.0800	2.0800	1.3755	2.1499
H3	1.0849	2.0004		1.7879	1.7879	3.2426	3.5463
H4	1.0894	2.0800	1.7879		1.7734	2.6690	2.4951
H5	1.0894	2.0800	1.7879	1.7734		2.6690	2.4951
N6	2.3690	1.3755	3.2426	2.6690	2.6690		1.1743
O7	2.4899	2.1499	3.5463	2.4951	2.4951	1.1743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	115.483	O2	C1	H3	104.833
O2	C1	H4	110.871	O2	C1	H5	110.871
O2	N6	O7	114.725	H3	C1	H4	110.634
H3	C1	H5	110.634	H4	C1	H5	108.967

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

using model chemistry: mPW1PW91/cc-pVTZ

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	-0.100
2	O	-0.164
3	H	0.101
4	H	0.090
5	H	0.090
6	N	0.162
7	O	-0.179

	x	y	z	Total
	2.173	0.213	0.000	2.183
CHELPG
AIM
ESP

	x	y	z
x	4.811	0.745	0.000
y	0.745	4.558	0.000
z	0.000	0.000	3.077

<r²>	64.800
(<r²>)^1/2	8.050

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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