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	hartrees
Energy at 0K	-167.864198
Energy at 298.15K	-167.867933
HF Energy	-167.864198
Nuclear repulsion energy	70.045255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3321	2998	6.68
2	A'	3216	2903	1.91
3	A'	1670	1508	9.24
4	A'	1612	1455	44.57
5	A'	1542	1392	15.89
6	A'	1255	1132	15.36
7	A'	887	800	2.99
8	A'	598	540	5.48
9	A"	3291	2970	6.46
10	A"	1636	1476	14.73
11	A"	1103	996	1.46
12	A"	148	134	1.64

Atom	x (Å)	y (Å)	z (Å)
C1	-0.957	-0.573	0.000
N2	0.000	0.582	0.000
O3	1.164	0.228	0.000
H4	-0.411	-1.504	0.000
H5	-1.579	-0.475	0.879
H6	-1.579	-0.475	-0.879

	C1	N2	O3	H4	H5	H6
C1		1.4997	2.2666	1.0790	1.0816	1.0816
N2	1.4997		1.2162	2.1259	2.0936	2.0936
O3	2.2666	1.2162		2.3408	2.9645	2.9645
H4	1.0790	2.1259	2.3408		1.7876	1.7876
H5	1.0816	2.0936	2.9645	1.7876		1.7586
H6	1.0816	2.0936	2.9645	1.7876	1.7586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	112.729	N2	C1	H4	109.982
N2	C1	H5	107.289	N2	C1	H6	107.289
H4	C1	H5	111.654	H4	C1	H6	111.654
H5	C1	H6	108.782

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: HF/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	-0.457
2	N	0.060
3	O	-0.341
4	H	0.239
5	H	0.250
6	H	0.250

	x	y	z	Total
	-2.391	-1.601	0.000	2.878
CHELPG
AIM
ESP

	x	y	z
x	3.827	0.120	0.000
y	0.120	2.172	0.000
z	0.000	0.000	2.000

<r²>	41.784
(<r²>)^1/2	6.464

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)