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	hartrees
Energy at 0K	-242.763627
Energy at 298.15K	-242.768251
HF Energy	-242.272915
Nuclear repulsion energy	118.116467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3079	7.88
2	A'	3098	2957	9.22
3	A'	1595	1523	6.72
4	A'	1512	1443	1.71
5	A'	1173	1120	10.26
6	A'	1161	1108	8.54
7	A'	974	930	129.66
8	A'	815	778	116.96
9	A'	668	637	72.72
10	A'	355	339	2.79
11	A"	3165	3021	25.25
12	A"	1586	1514	8.49
13	A"	1178	1124	0.43
14	A"	338	323	3.16
15	A"	218	208	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	1.339	0.312	0.000
O2	0.000	0.963	0.000
H3	2.033	1.151	0.000
H4	1.474	-0.310	0.888
H5	1.474	-0.310	-0.888
N6	-1.098	-0.035	0.000
O7	-0.666	-1.234	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4892	1.0881	1.0932	1.0932	2.4623	2.5322
O2	1.4892		2.0414	2.1412	2.1412	1.4839	2.2955
H3	1.0881	2.0414		1.7988	1.7988	3.3480	3.6014
H4	1.0932	2.1412	1.7988		1.7769	2.7357	2.4949
H5	1.0932	2.1412	1.7988	1.7769		2.7357	2.4949
N6	2.4623	1.4839	3.3480	2.7357	2.7357		1.2744
O7	2.5322	2.2955	3.6014	2.4949	2.4949	1.2744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	111.828	O2	C1	H3	103.666
O2	C1	H4	111.098	O2	C1	H5	111.098
O2	N6	O7	112.438	H3	C1	H4	111.107
H3	C1	H5	111.107	H4	C1	H5	108.730

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

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.331	0.299
2	O	-0.361	-0.277
3	H	0.219	-0.013
4	H	0.200	0.008
5	H	0.200	0.008
6	N	0.297	0.054
7	O	-0.223	-0.079

	x	y	z	Total
	2.021	-0.423	0.000	2.065
CHELPG
AIM
ESP	1.874	-0.469	0.000	1.932

	x	y	z
x	4.563	-1.662	0.000
y	-1.662	3.772	0.000
z	0.000	0.000	2.157

<r²>	69.101
(<r²>)^1/2	8.313

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

using model chemistry: MP2/3-21G

States and conformations

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