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	hartrees
Energy at 0K	-244.862356
Energy at 298.15K	-244.866783
HF Energy	-244.862356
Nuclear repulsion energy	121.775692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	3060	5.19
2	A'	2970	2934	12.22
3	A'	1644	1624	186.08
4	A'	1432	1415	4.78
5	A'	1379	1362	4.09
6	A'	1131	1117	0.06
7	A'	961	949	46.71
8	A'	823	813	54.09
9	A'	540	533	152.44
10	A'	323	319	0.65
11	A"	3038	3001	16.98
12	A"	1418	1401	10.72
13	A"	1108	1095	0.27
14	A"	368	364	1.69
15	A"	141	139	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.341	0.340	0.000
O2	0.000	0.875	0.000
H3	1.992	1.218	0.000
H4	1.518	-0.273	0.893
H5	1.518	-0.273	-0.893
N6	-1.026	-0.032	0.000
O7	-0.736	-1.186	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4442	1.0928	1.0973	1.0973	2.3968	2.5778
O2	1.4442		2.0217	2.1020	2.1020	1.3696	2.1885
H3	1.0928	2.0217		1.8013	1.8013	3.2672	3.6363
H4	1.0973	2.1020	1.8013		1.7861	2.7069	2.5905
H5	1.0973	2.1020	1.8013	1.7861		2.7069	2.5905
N6	2.3968	1.3696	3.2672	2.7069	2.7069		1.1900
O7	2.5778	2.1885	3.6363	2.5905	2.5905	1.1900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	116.793	O2	C1	H3	104.822
O2	C1	H4	110.858	O2	C1	H5	110.858
O2	N6	O7	117.348	H3	C1	H4	110.664
H3	C1	H5	110.664	H4	C1	H5	108.942

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.206
2	O	-0.121
3	H	0.124
4	H	0.125
5	H	0.125
6	N	0.120
7	O	-0.167

	x	y	z	Total
	2.087	0.028	0.000	2.087
CHELPG
AIM
ESP

	x	y	z
x	5.477	0.918	0.000
y	0.918	5.074	0.000
z	0.000	0.000	3.418

<r²>	67.144
(<r²>)^1/2	8.194

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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