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	hartrees
Energy at 0K	-245.109769
Energy at 298.15K	-245.114390
Nuclear repulsion energy	123.021422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3055	5.80
2	A'	3044	2945	13.62
3	A'	1679	1624	185.22
4	A'	1490	1441	6.51
5	A'	1442	1395	2.75
6	A'	1187	1148	0.27
7	A'	990	958	102.00
8	A'	853	826	65.09
9	A'	646	625	162.96
10	A'	343	332	1.49
11	A"	3112	3010	15.82
12	A"	1478	1430	10.44
13	A"	1155	1117	0.91
14	A"	365	353	2.03
15	A"	183	177	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.328	0.334	0.000
O2	0.000	0.885	0.000
H3	1.984	1.199	0.000
H4	1.493	-0.274	0.889
H5	1.493	-0.274	-0.889
N6	-1.046	-0.048	0.000
O7	-0.703	-1.175	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4381	1.0851	1.0894	1.0894	2.4049	2.5301
O2	1.4381		2.0084	2.0888	2.0888	1.4016	2.1760
H3	1.0851	2.0084		1.7890	1.7890	3.2762	3.5848
H4	1.0894	2.0888	1.7890		1.7773	2.6997	2.5343
H5	1.0894	2.0888	1.7890	1.7773		2.6997	2.5343
N6	2.4049	1.4016	3.2762	2.6997	2.6997		1.1775
O7	2.5301	2.1760	3.5848	2.5343	2.5343	1.1775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	115.742	O2	C1	H3	104.623
O2	C1	H4	110.711	O2	C1	H5	110.711
O2	N6	O7	114.793	H3	C1	H4	110.710
H3	C1	H5	110.710	H4	C1	H5	109.315

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

using model chemistry: B3LYP/aug-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	-0.468
2	O	-0.190
3	H	0.305
4	H	0.258
5	H	0.258
6	N	0.105
7	O	-0.267

	x	y	z	Total
	2.220	0.116	0.000	2.223
CHELPG
AIM
ESP

	x	y	z
x	5.622	0.766	0.000
y	0.766	5.238	0.000
z	0.000	0.000	3.694

<r²>	66.353
(<r²>)^1/2	8.146

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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