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	hartrees
Energy at 0K	-169.878545
Energy at 298.15K	-169.882249
HF Energy	-169.878545
Nuclear repulsion energy	70.592971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3027	11.54
2	A'	3017	2923	1.95
3	A'	1661	1609	85.54
4	A'	1454	1409	26.66
5	A'	1373	1330	26.45
6	A'	1154	1118	19.32
7	A'	843	816	27.82
8	A'	578	560	1.40
9	A"	3095	2999	2.13
10	A"	1451	1406	12.11
11	A"	972	942	2.25
12	A"	168	163	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	-0.943	-0.576	0.000
N2	0.000	0.564	0.000
O3	1.155	0.244	0.000
H4	-0.422	-1.532	0.000
H5	-1.579	-0.457	0.879
H6	-1.579	-0.457	-0.879

	C1	N2	O3	H4	H5	H6
C1		1.4793	2.2528	1.0890	1.0911	1.0911
N2	1.4793		1.1986	2.1380	2.0755	2.0755
O3	2.2528	1.1986		2.3754	2.9564	2.9564
H4	1.0890	2.1380	2.3754		1.8074	1.8074
H5	1.0911	2.0755	2.9564	1.8074		1.7572
H6	1.0911	2.0755	2.9564	1.8074	1.7572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	114.138	N2	C1	H4	111.805
N2	C1	H5	106.720	N2	C1	H6	106.720
H4	C1	H5	111.998	H4	C1	H6	111.998
H5	C1	H6	107.259

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B3LYP/aug-cc-pVQZ

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	-0.604
2	N	0.101
3	O	-0.369
4	H	0.330
5	H	0.271
6	H	0.271

	x	y	z	Total
	-2.020	-1.397	0.000	2.456
CHELPG
AIM
ESP

	x	y	z
x	5.263	0.396	0.000
y	0.396	4.141	0.000
z	0.000	0.000	3.323

<r²>	41.612
(<r²>)^1/2	6.451

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)