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	hartrees
Energy at 0K	-168.870808
Energy at 298.15K	-168.874618
HF Energy	-168.870808
Nuclear repulsion energy	71.774428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3299	2983	20.47
2	A'	3197	2891	8.47
3	A'	1967	1779	98.72
4	A'	1601	1448	22.92
5	A'	1544	1397	8.22
6	A'	1291	1168	16.45
7	A'	995	900	2.84
8	A'	638	577	5.14
9	A"	3274	2961	17.54
10	A"	1597	1445	11.75
11	A"	1102	996	5.81
12	A"	161	146	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.923	-0.578	0.000
N2	0.000	0.557	0.000
O3	1.129	0.256	0.000
H4	-0.388	-1.518	0.000
H5	-1.553	-0.481	0.876
H6	-1.553	-0.481	-0.876

	C1	N2	O3	H4	H5	H6
C1		1.4632	2.2152	1.0818	1.0834	1.0834
N2	1.4632		1.1683	2.1112	2.0631	2.0631
O3	2.2152	1.1683		2.3343	2.9158	2.9158
H4	1.0818	2.1112	2.3343		1.7890	1.7890
H5	1.0834	2.0631	2.9158	1.7890		1.7526
H6	1.0834	2.0631	2.9158	1.7890	1.7526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	114.192	N2	C1	H4	111.223
N2	C1	H5	107.278	N2	C1	H6	107.278
H4	C1	H5	111.439	H4	C1	H6	111.439
H5	C1	H6	107.975

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: HF/6-311G*

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	-0.516
2	N	0.077
3	O	-0.257
4	H	0.224
5	H	0.236
6	H	0.236

	x	y	z	Total
	-2.155	-1.426	0.000	2.584
CHELPG
AIM
ESP

	x	y	z
x	4.060	0.166	0.000
y	0.166	2.681	0.000
z	0.000	0.000	2.356

<r²>	40.572
(<r²>)^1/2	6.370

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)