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	hartrees
Energy at 0K	-49.160616
Energy at 298.15K	-49.165423
Nuclear repulsion energy	69.322718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3074	16.02
2	A'	3084	2952	17.82
3	A'	1725	1651	177.22
4	A'	1482	1418	7.72
5	A'	1444	1382	3.45
6	A'	1185	1134	0.60
7	A'	1053	1008	127.92
8	A'	906	868	110.16
9	A'	748	716	56.69
10	A'	371	355	3.59
11	A"	3168	3033	29.02
12	A"	1474	1411	9.81
13	A"	1154	1105	0.14
14	A"	380	364	3.06
15	A"	253	242	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.313	0.308	0.000
O2	0.000	0.890	0.000
H3	1.999	1.163	0.000
H4	1.463	-0.315	0.896
H5	1.463	-0.315	-0.896
N6	-1.043	-0.020	0.000
O7	-0.688	-1.170	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4363	1.0969	1.1015	1.1015	2.3781	2.4875
O2	1.4363		2.0176	2.0967	2.0967	1.3836	2.1720
H3	1.0969	2.0176		1.8101	1.8101	3.2635	3.5589
H4	1.1015	2.0967	1.8101		1.7922	2.6775	2.4823
H5	1.1015	2.0967	1.8101	1.7922		2.6775	2.4823
N6	2.3781	1.3836	3.2635	2.6775	2.6775		1.2038
O7	2.4875	2.1720	3.5589	2.4823	2.4823	1.2038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	114.970	O2	C1	H3	104.788
O2	C1	H4	110.727	O2	C1	H5	110.727
O2	N6	O7	113.980	H3	C1	H4	110.843
H3	C1	H5	110.843	H4	C1	H5	108.884

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

using model chemistry: B1B95/CEP-31G*

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	-0.495
2	O	-0.070
3	H	0.224
4	H	0.197
5	H	0.197
6	N	0.026
7	O	-0.079

	x	y	z	Total
	2.404	0.215	0.000	2.413
CHELPG
AIM
ESP

	x	y	z
x	4.283	0.776	0.000
y	0.776	4.238	0.000
z	0.000	0.000	2.571

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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