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	hartrees
Energy at 0K	-244.986985
Energy at 298.15K	-244.991370
Nuclear repulsion energy	120.725239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3081	3064	8.16
2	A'	2959	2943	14.05
3	A'	1622	1613	152.94
4	A'	1446	1438	5.12
5	A'	1393	1385	5.43
6	A'	1136	1130	0.16
7	A'	940	934	48.23
8	A'	811	806	42.46
9	A'	528	525	126.03
10	A'	321	319	0.41
11	A"	3022	3006	21.59
12	A"	1431	1423	7.09
13	A"	1118	1112	0.57
14	A"	359	357	1.42
15	A"	133	132	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.332	0.359	0.000
O2	0.000	0.922	0.000
H3	2.007	1.224	0.000
H4	1.498	-0.262	0.895
H5	1.498	-0.262	-0.895
N6	-1.072	-0.080	0.000
O7	-0.686	-1.209	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4461	1.0967	1.1019	1.1019	2.4440	2.5563
O2	1.4461		2.0292	2.1082	2.1082	1.4671	2.2385
H3	1.0967	2.0292		1.8079	1.8079	3.3434	3.6294
H4	1.1019	2.1082	1.8079		1.7899	2.7270	2.5432
H5	1.1019	2.1082	1.8079	1.7899		2.7270	2.5432
N6	2.4440	1.4671	3.3434	2.7270	2.7270		1.1930
O7	2.5563	2.2385	3.6294	2.5432	2.5432	1.1930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	114.058	O2	C1	H3	105.054
O2	C1	H4	110.943	O2	C1	H5	110.943
O2	N6	O7	114.204	H3	C1	H4	110.634
H3	C1	H5	110.634	H4	C1	H5	108.622

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

using model chemistry: BLYP/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	-0.225
2	O	-0.169
3	H	0.133
4	H	0.129
5	H	0.129
6	N	0.135
7	O	-0.132

	x	y	z	Total
	1.947	0.006	0.000	1.947
CHELPG
AIM
ESP

	x	y	z
x	5.005	0.938	0.000
y	0.938	4.545	0.000
z	0.000	0.000	3.002

<r²>	67.699
(<r²>)^1/2	8.228

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

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

States and conformations

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