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	hartrees
Energy at 0K	-167.403220
Energy at 298.15K	-167.406754
HF Energy	-167.403220
Nuclear repulsion energy	67.389704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3537	3120	1.11
2	A'	3331	2938	4.67
3	A'	1688	1489	7.21
4	A'	1639	1446	14.86
5	A'	1486	1310	7.00
6	A'	1166	1029	18.61
7	A'	895	789	16.56
8	A'	534	471	0.22
9	A"	3524	3109	0.51
10	A"	1639	1446	6.93
11	A"	997	880	0.01
12	A"	150	132	1.69

Atom	x (Å)	y (Å)	z (Å)
C1	-0.990	-0.597	0.000
N2	0.000	0.627	0.000
O3	1.205	0.220	0.000
H4	-0.449	-1.555	0.000
H5	-1.624	-0.506	0.895
H6	-1.624	-0.506	-0.895

	C1	N2	O3	H4	H5	H6
C1		1.5745	2.3419	1.1001	1.1004	1.1004
N2	1.5745		1.2718	2.2280	2.1728	2.1728
O3	2.3419	1.2718		2.4261	3.0540	3.0540
H4	1.1001	2.2280	2.4261		1.8114	1.8114
H5	1.1004	2.1728	3.0540	1.8114		1.7904
H6	1.1004	2.1728	3.0540	1.8114	1.7904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	110.276	N2	C1	H4	111.595
N2	C1	H5	107.306	N2	C1	H6	107.306
H4	C1	H5	110.805	H4	C1	H6	110.805
H5	C1	H6	108.876

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: PBE1PBE/STO-3G

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	-0.204
2	N	-0.020
3	O	-0.067
4	H	0.092
5	H	0.100
6	H	0.100

	x	y	z	Total
	-1.002	-1.200	0.000	1.563
CHELPG
AIM
ESP

	x	y	z
x	2.541	0.266	0.000
y	0.266	1.300	0.000
z	0.000	0.000	1.163

<r²>	42.972
(<r²>)^1/2	6.555

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)