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	hartrees
Energy at 0K	-169.740615
Energy at 298.15K
HF Energy	-169.536103
Nuclear repulsion energy	70.426658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3033	9.59
2	A'	3044	2925	2.15
3	A'	1589	1527	53.94
4	A'	1467	1410	29.86
5	A'	1386	1332	24.32
6	A'	1161	1116	18.05
7	A'	864	830	21.52
8	A'	579	556	1.69
9	A"	3131	3009	2.25
10	A"	1469	1412	11.75
11	A"	983	945	2.72
12	A"	163	157	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.949	-0.565	0.000
N2	0.000	0.568	0.000
O3	1.160	0.228	0.000
H4	-0.428	-1.520	0.000
H5	-1.581	-0.445	0.879
H6	-1.581	-0.445	-0.879

	C1	N2	O3	H4	H5	H6
C1		1.4775	2.2534	1.0880	1.0898	1.0898
N2	1.4775		1.2089	2.1315	2.0732	2.0732
O3	2.2534	1.2089		2.3625	2.9568	2.9568
H4	1.0880	2.1315	2.3625		1.8057	1.8057
H5	1.0898	2.0732	2.9568	1.8057		1.7585
H6	1.0898	2.0732	2.9568	1.8057	1.7585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.655	N2	C1	H4	111.458
N2	C1	H5	106.733	N2	C1	H6	106.733
H4	C1	H5	112.017	H4	C1	H6	112.017
H5	C1	H6	107.564

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B2PLYP/aug-cc-pVTZ

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	-0.626
2	N	-0.029
3	O	-0.295
4	H	0.350
5	H	0.299
6	H	0.299

	x	y	z	Total
	-1.998	-1.386	0.000	2.432
CHELPG
AIM
ESP

	x	y	z
x	5.161	0.360	0.000
y	0.360	4.004	0.000
z	0.000	0.000	3.279

<r²>	41.652
(<r²>)^1/2	6.454

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)