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	hartrees
Energy at 0K	-244.820403
Energy at 298.15K	-244.824849
Nuclear repulsion energy	121.516431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3074	8.37
2	A'	2971	2940	14.93
3	A'	1659	1641	176.62
4	A'	1455	1440	6.19
5	A'	1396	1382	5.33
6	A'	1142	1130	0.11
7	A'	966	956	48.97
8	A'	828	819	50.10
9	A'	536	531	138.35
10	A'	326	323	0.63
11	A"	3039	3007	25.56
12	A"	1438	1423	11.97
13	A"	1122	1111	0.10
14	A"	372	368	2.29
15	A"	148	146	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.324	0.356	0.000
O2	0.000	0.913	0.000
H3	1.995	1.222	0.000
H4	1.491	-0.264	0.895
H5	1.491	-0.264	-0.895
N6	-1.064	-0.076	0.000
O7	-0.685	-1.200	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4367	1.0951	1.1013	1.1013	2.4268	2.5412
O2	1.4367		2.0187	2.0993	2.0993	1.4521	2.2208
H3	1.0951	2.0187		1.8062	1.8062	3.3224	3.6118
H4	1.1013	2.0993	1.8062		1.7902	2.7130	2.5318
H5	1.1013	2.0993	1.8062	1.7902		2.7130	2.5318
N6	2.4268	1.4521	3.3224	2.7130	2.7130		1.1860
O7	2.5412	2.2208	3.6118	2.5318	2.5318	1.1860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	114.290	O2	C1	H3	104.947
O2	C1	H4	110.928	O2	C1	H5	110.928
O2	N6	O7	114.284	H3	C1	H4	110.641
H3	C1	H5	110.641	H4	C1	H5	108.737

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

using model chemistry: PBEPBE/6-311G*

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	-0.498
2	O	-0.229
3	H	0.243
4	H	0.233
5	H	0.233
6	N	0.173
7	O	-0.154

	x	y	z	Total
	2.079	-0.022	0.000	2.079
CHELPG
AIM
ESP

	x	y	z
x	4.767	0.917	0.000
y	0.917	4.498	0.000
z	0.000	0.000	2.789

<r²>	67.257
(<r²>)^1/2	8.201

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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