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	hartrees
Energy at 0K	-244.892099
Energy at 298.15K	-244.896537
HF Energy	-244.892099
Nuclear repulsion energy	121.198262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3077	7.92
2	A'	2997	2945	18.12
3	A'	1658	1630	208.95
4	A'	1460	1435	4.84
5	A'	1406	1382	4.35
6	A'	1148	1128	0.10
7	A'	947	931	64.90
8	A'	817	803	52.18
9	A'	537	528	163.78
10	A'	323	318	0.53
11	A"	3076	3024	21.28
12	A"	1449	1424	10.26
13	A"	1124	1104	0.54
14	A"	362	356	2.52
15	A"	154	151	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.338	0.357	0.000
O2	0.000	0.906	0.000
H3	1.995	1.232	0.000
H4	1.504	-0.256	0.896
H5	1.504	-0.256	-0.896
N6	-1.065	-0.070	0.000
O7	-0.697	-1.203	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4466	1.0932	1.0982	1.0982	2.4410	2.5646
O2	1.4466		2.0209	2.1014	2.1014	1.4448	2.2216
H3	1.0932	2.0209		1.8045	1.8045	3.3249	3.6294
H4	1.0982	2.1014	1.8045		1.7919	2.7270	2.5582
H5	1.0982	2.1014	1.8045	1.7919		2.7270	2.5582
N6	2.4410	1.4448	3.3249	2.7270	2.7270		1.1913
O7	2.5646	2.2216	3.6294	2.5582	2.5582	1.1913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	115.176	O2	C1	H3	104.578
O2	C1	H4	110.578	O2	C1	H5	110.578
O2	N6	O7	114.527	H3	C1	H4	110.855
H3	C1	H5	110.855	H4	C1	H5	109.334

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

using model chemistry: B97D3/6-31+G**

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	-0.268
2	O	-0.033
3	H	0.174
4	H	0.171
5	H	0.171
6	N	-0.223
7	O	0.009

	x	y	z	Total
	2.303	-0.006	0.000	2.303
CHELPG
AIM
ESP

	x	y	z
x	5.442	0.926	0.000
y	0.926	5.202	0.000
z	0.000	0.000	3.357

<r²>	67.857
(<r²>)^1/2	8.238

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

using model chemistry: B97D3/6-31+G**

States and conformations

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