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	hartrees
Energy at 0K	-244.774607
Energy at 298.15K	-244.779037
Nuclear repulsion energy	121.461542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	3090	4.32
2	A'	2959	2942	12.64
3	A'	1664	1655	160.69
4	A'	1406	1398	6.32
5	A'	1352	1344	2.89
6	A'	1116	1109	0.53
7	A'	970	965	42.33
8	A'	828	823	52.04
9	A'	547	544	125.21
10	A'	329	327	0.73
11	A"	3035	3017	18.31
12	A"	1385	1377	10.12
13	A"	1092	1086	0.19
14	A"	374	372	1.96
15	A"	132	131	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.319	0.348	0.000
O2	0.000	0.915	0.000
H3	2.004	1.214	0.000
H4	1.484	-0.282	0.900
H5	1.484	-0.282	-0.900
N6	-1.063	-0.069	0.000
O7	-0.681	-1.198	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4360	1.1041	1.1107	1.1107	2.4188	2.5279
O2	1.4360		2.0263	2.1084	2.1084	1.4490	2.2199
H3	1.1041	2.0263		1.8213	1.8213	3.3251	3.6091
H4	1.1107	2.1084	1.8213		1.7996	2.7102	2.5173
H5	1.1107	2.1084	1.8213	1.7996		2.7102	2.5173
N6	2.4188	1.4490	3.3251	2.7102	2.7102		1.1915
O7	2.5279	2.2199	3.6091	2.5173	2.5173	1.1915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	113.944	O2	C1	H3	105.079
O2	C1	H4	111.126	O2	C1	H5	111.126
O2	N6	O7	114.075	H3	C1	H4	110.648
H3	C1	H5	110.648	H4	C1	H5	108.225

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.039
2	O	-0.209
3	H	0.065
4	H	0.053
5	H	0.053
6	N	0.127
7	O	-0.129

	x	y	z	Total
	1.939	0.032	0.000	1.939
CHELPG
AIM
ESP

	x	y	z
x	4.704	0.893	0.000
y	0.893	4.358	0.000
z	0.000	0.000	2.699

<r²>	66.897
(<r²>)^1/2	8.179

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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