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	hartrees
Energy at 0K	-168.751639
Energy at 298.15K	-168.755163
HF Energy	-168.751639
Nuclear repulsion energy	68.793365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3009	3.37
2	A'	3043	2883	0.01
3	A'	1532	1451	9.51
4	A'	1462	1384	29.23
5	A'	1391	1318	33.38
6	A'	1140	1079	15.96
7	A'	809	766	15.77
8	A'	552	523	3.07
9	A"	3119	2954	1.11
10	A"	1521	1440	15.52
11	A"	989	937	0.39
12	A"	82	77	2.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.975	-0.567	0.000
N2	0.000	0.604	0.000
O3	1.185	0.199	0.000
H4	-0.418	-1.503	0.000
H5	-1.603	-0.459	0.889
H6	-1.603	-0.459	-0.889

	C1	N2	O3	H4	H5	H6
C1		1.5240	2.2915	1.0898	1.0933	1.0933
N2	1.5240		1.2521	2.1484	2.1193	2.1193
O3	2.2915	1.2521		2.3373	2.9989	2.9989
H4	1.0898	2.1484	2.3373		1.8121	1.8121
H5	1.0933	2.1193	2.9989	1.8121		1.7776
H6	1.0933	2.1193	2.9989	1.8121	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	110.886	N2	C1	H4	109.432
N2	C1	H5	106.983	N2	C1	H6	106.983
H4	C1	H5	112.204	H4	C1	H6	112.204
H5	C1	H6	108.771

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: M06-2X/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	-0.476
2	N	0.040
3	O	-0.276
4	H	0.227
5	H	0.242
6	H	0.242

	x	y	z	Total
	-2.140	-1.442	0.000	2.580
CHELPG
AIM
ESP

	x	y	z
x	3.880	0.200	0.000
y	0.200	2.325	0.000
z	0.000	0.000	2.041

<r²>	42.491
(<r²>)^1/2	6.518

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)