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	hartrees
Energy at 0K	-244.990493
Energy at 298.15K	-244.995216
Nuclear repulsion energy	124.093152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3066	6.79
2	A'	3059	2936	11.37
3	A'	1733	1664	165.64
4	A'	1488	1428	8.02
5	A'	1437	1380	2.64
6	A'	1187	1139	0.61
7	A'	1029	988	105.96
8	A'	888	852	82.87
9	A'	706	678	115.61
10	A'	363	348	2.57
11	A"	3134	3009	19.53
12	A"	1469	1411	11.80
13	A"	1158	1112	0.56
14	A"	383	368	2.76
15	A"	197	189	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.311	0.314	0.000
O2	0.000	0.880	0.000
H3	1.981	1.168	0.000
H4	1.465	-0.301	0.887
H5	1.465	-0.301	-0.887
N6	-1.036	-0.033	0.000
O7	-0.691	-1.158	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4282	1.0853	1.0908	1.0908	2.3726	2.4847
O2	1.4282		2.0017	2.0812	2.0812	1.3812	2.1522
H3	1.0853	2.0017		1.7923	1.7923	3.2472	3.5423
H4	1.0908	2.0812	1.7923		1.7748	2.6676	2.4839
H5	1.0908	2.0812	1.7923	1.7748		2.6676	2.4839
N6	2.3726	1.3812	3.2472	2.6676	2.6676		1.1766
O7	2.4847	2.1522	3.5423	2.4839	2.4839	1.1766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	115.230	O2	C1	H3	104.748
O2	C1	H4	110.705	O2	C1	H5	110.705
O2	N6	O7	114.343	H3	C1	H4	110.889
H3	C1	H5	110.889	H4	C1	H5	108.877

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

using model chemistry: B1B95/6-311G**

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	-0.189
2	O	-0.263
3	H	0.150
4	H	0.145
5	H	0.145
6	N	0.217
7	O	-0.205

	x	y	z	Total
	2.205	0.133	0.000	2.209
CHELPG
AIM
ESP

	x	y	z
x	4.410	0.755	0.000
y	0.755	4.244	0.000
z	0.000	0.000	2.729

<r²>	64.846
(<r²>)^1/2	8.053

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

using model chemistry: B1B95/6-311G**

States and conformations

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