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	hartrees
Energy at 0K	-168.765509
Energy at 298.15K	-168.769119
HF Energy	-168.765509
Nuclear repulsion energy	68.883391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3065	6.33
2	A'	3078	2944	0.17
3	A'	1526	1460	13.71
4	A'	1430	1368	13.77
5	A'	1369	1310	49.92
6	A'	1132	1083	17.83
7	A'	778	745	24.09
8	A'	540	516	1.84
9	A"	3165	3028	2.85
10	A"	1518	1452	16.38
11	A"	977	934	0.17
12	A"	143	137	2.70

Atom	x (Å)	y (Å)	z (Å)
C1	-0.974	-0.563	0.000
N2	0.000	0.602	0.000
O3	1.184	0.196	0.000
H4	-0.424	-1.502	0.000
H5	-1.603	-0.452	0.886
H6	-1.603	-0.452	-0.886

	C1	N2	O3	H4	H5	H6
C1		1.5188	2.2879	1.0887	1.0920	1.0920
N2	1.5188		1.2522	2.1471	2.1130	2.1130
O3	2.2879	1.2522		2.3391	2.9953	2.9953
H4	1.0887	2.1471	2.3391		1.8103	1.8103
H5	1.0920	2.1130	2.9953	1.8103		1.7720
H6	1.0920	2.1130	2.9953	1.8103	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	110.948	N2	C1	H4	109.767
N2	C1	H5	106.931	N2	C1	H6	106.931
H4	C1	H5	112.236	H4	C1	H6	112.236
H5	C1	H6	108.465

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B1B95/3-21G

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	-0.512
2	N	0.041
3	O	-0.269
4	H	0.236
5	H	0.252
6	H	0.252

	x	y	z	Total
	-2.087	-1.415	0.000	2.522
CHELPG
AIM
ESP

	x	y	z
x	3.921	0.227	0.000
y	0.227	2.371	0.000
z	0.000	0.000	2.071

<r²>	42.286
(<r²>)^1/2	6.503

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)