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	hartrees
Energy at 0K	-168.838927
Energy at 298.15K	-168.842518
HF Energy	-168.838927
Nuclear repulsion energy	68.402680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3057	8.35
2	A'	3051	2944	0.45
3	A'	1525	1471	13.58
4	A'	1409	1359	5.38
5	A'	1348	1301	48.56
6	A'	1122	1082	19.04
7	A'	745	719	26.42
8	A'	541	522	1.04
9	A"	3130	3020	4.72
10	A"	1519	1465	13.89
11	A"	969	935	0.30
12	A"	142	137	2.52

Atom	x (Å)	y (Å)	z (Å)
C1	-0.982	-0.571	0.000
N2	0.000	0.607	0.000
O3	1.193	0.201	0.000
H4	-0.429	-1.511	0.000
H5	-1.611	-0.460	0.889
H6	-1.611	-0.460	-0.889

	C1	N2	O3	H4	H5	H6
C1		1.5338	2.3079	1.0909	1.0945	1.0945
N2	1.5338		1.2603	2.1616	2.1270	2.1270
O3	2.3079	1.2603		2.3586	3.0150	3.0150
H4	1.0909	2.1616	2.3586		1.8148	1.8148
H5	1.0945	2.1270	3.0150	1.8148		1.7770
H6	1.0945	2.1270	3.0150	1.8148	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.002	N2	C1	H4	109.735
N2	C1	H5	106.856	N2	C1	H6	106.856
H4	C1	H5	112.283	H4	C1	H6	112.283
H5	C1	H6	108.542

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B3LYPultrafine/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	-0.465
2	N	0.044
3	O	-0.262
4	H	0.217
5	H	0.233
6	H	0.233

	x	y	z	Total
	-2.020	-1.370	0.000	2.441
CHELPG
AIM
ESP

	x	y	z
x	3.969	0.258	0.000
y	0.258	2.403	0.000
z	0.000	0.000	2.083

<r²>	42.793
(<r²>)^1/2	6.542

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)