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	hartrees
Energy at 0K	-245.069651
Energy at 298.15K	-245.073968
Nuclear repulsion energy	120.255304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	3057	8.38
2	A'	2953	2944	16.37
3	A'	1623	1618	191.87
4	A'	1450	1446	4.26
5	A'	1394	1390	6.89
6	A'	1132	1128	0.04
7	A'	931	928	50.64
8	A'	794	792	43.81
9	A'	481	479	152.38
10	A'	308	307	0.05
11	A"	3010	3001	25.17
12	A"	1435	1431	8.36
13	A"	1116	1112	0.48
14	A"	349	348	2.25
15	A"	127	126	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.338	0.381	0.000
O2	0.000	0.928	0.000
H3	2.001	1.249	0.000
H4	1.512	-0.233	0.893
H5	1.512	-0.233	-0.893
N6	-1.079	-0.104	0.000
O7	-0.688	-1.221	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4456	1.0926	1.0977	1.0977	2.4656	2.5824
O2	1.4456		2.0268	2.1055	2.1055	1.4932	2.2561
H3	1.0926	2.0268		1.7984	1.7984	3.3646	3.6511
H4	1.0977	2.1055	1.7984		1.7862	2.7443	2.5716
H5	1.0977	2.1055	1.7984	1.7862		2.7443	2.5716
N6	2.4656	1.4932	3.3646	2.7443	2.7443		1.1835
O7	2.5824	2.2561	3.6511	2.5716	2.5716	1.1835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	114.048	O2	C1	H3	105.123
O2	C1	H4	111.018	O2	C1	H5	111.018
O2	N6	O7	114.388	H3	C1	H4	110.380
H3	C1	H5	110.380	H4	C1	H5	108.895

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

using model chemistry: BLYP/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	-0.099
2	O	-0.196
3	H	0.108
4	H	0.088
5	H	0.088
6	N	0.124
7	O	-0.114

	x	y	z	Total
	1.899	-0.109	0.000	1.902
CHELPG
AIM
ESP

<r²>	68.771
(<r²>)^1/2	8.293

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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