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	hartrees
Energy at 0K	-49.129763
Energy at 298.15K	-49.134226
Nuclear repulsion energy	66.666559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3106	16.30
2	A'	3063	2966	18.66
3	A'	1493	1446	111.16
4	A'	1489	1442	14.49
5	A'	1428	1383	31.30
6	A'	1154	1117	0.26
7	A'	944	914	143.98
8	A'	808	783	62.51
9	A'	663	642	56.37
10	A'	304	295	3.83
11	A"	3166	3066	39.90
12	A"	1475	1429	14.12
13	A"	1126	1091	0.08
14	A"	339	329	5.58
15	A"	159	154	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	1.386	0.354	0.000
O2	0.000	0.915	0.000
H3	2.022	1.248	0.000
H4	1.549	-0.257	0.902
H5	1.549	-0.257	-0.902
N6	-1.091	-0.041	0.000
O7	-0.725	-1.236	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4956	1.0968	1.1011	1.1011	2.5090	2.6426
O2	1.4956		2.0491	2.1413	2.1413	1.4504	2.2691
H3	1.0968	2.0491		1.8168	1.8168	3.3692	3.7028
H4	1.1011	2.1413	1.8168		1.8036	2.7986	2.6347
H5	1.1011	2.1413	1.8168	1.8036		2.7986	2.6347
N6	2.5090	1.4504	3.3692	2.7986	2.7986		1.2500
O7	2.6426	2.2691	3.7028	2.6347	2.6347	1.2500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	116.778	O2	C1	H3	103.373
O2	C1	H4	110.172	O2	C1	H5	110.172
O2	N6	O7	114.140	H3	C1	H4	111.497
H3	C1	H5	111.497	H4	C1	H5	109.967

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

using model chemistry: B3LYP/CEP-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	-0.433
2	O	-0.167
3	H	0.224
4	H	0.205
5	H	0.205
6	N	0.072
7	O	-0.107

	x	y	z	Total
	2.874	0.095	0.000	2.876
CHELPG
AIM
ESP

	x	y	z
x	5.411	-1.899	0.000
y	-1.899	4.310	0.000
z	0.000	0.000	2.318

<r²>	58.337
(<r²>)^1/2	7.638

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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