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	hartrees
Energy at 0K	-168.801023
Energy at 298.15K	-168.804503
HF Energy	-168.801023
Nuclear repulsion energy	67.290427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	3075	11.27
2	A'	2969	2953	0.58
3	A'	1481	1473	12.98
4	A'	1334	1327	3.33
5	A'	1258	1252	44.40
6	A'	1064	1058	22.43
7	A'	666	662	38.97
8	A'	503	500	0.06
9	A"	3046	3030	7.00
10	A"	1478	1470	11.33
11	A"	908	903	0.15
12	A"	133	132	2.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.999	-0.586	0.000
N2	0.000	0.624	0.000
O3	1.211	0.203	0.000
H4	-0.432	-1.526	0.000
H5	-1.631	-0.472	0.896
H6	-1.631	-0.472	-0.896

	C1	N2	O3	H4	H5	H6
C1		1.5692	2.3471	1.0977	1.1022	1.1022
N2	1.5692		1.2822	2.1931	2.1596	2.1596
O3	2.3471	1.2822		2.3859	3.0558	3.0558
H4	1.0977	2.1931	2.3859		1.8306	1.8306
H5	1.1022	2.1596	3.0558	1.8306		1.7911
H6	1.1022	2.1596	3.0558	1.8306	1.7911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	110.398	N2	C1	H4	109.366
N2	C1	H5	106.579	N2	C1	H6	106.579
H4	C1	H5	112.637	H4	C1	H6	112.637
H5	C1	H6	108.692

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: BLYP/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
1	C	-0.448
2	N	0.047
3	O	-0.235
4	H	0.202
5	H	0.217
6	H	0.217

	x	y	z	Total
	-1.849	-1.264	0.000	2.240
CHELPG
AIM
ESP

	x	y	z
x	4.153	0.351	0.000
y	0.351	2.544	0.000
z	0.000	0.000	2.132

<r²>	43.820
(<r²>)^1/2	6.620

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)