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	hartrees
Energy at 0K	-168.859317
Energy at 298.15K	-168.863135
HF Energy	-168.859317
Nuclear repulsion energy	71.552957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	2998	15.05
2	A'	3179	2895	7.05
3	A'	1945	1771	101.07
4	A'	1558	1419	22.25
5	A'	1511	1376	7.54
6	A'	1272	1158	14.52
7	A'	995	906	3.24
8	A'	629	573	5.44
9	A"	3265	2973	10.87
10	A"	1561	1421	11.45
11	A"	1080	983	4.04
12	A"	170	154	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.926	-0.577	0.000
N2	0.000	0.557	0.000
O3	1.133	0.253	0.000
H4	-0.391	-1.523	0.000
H5	-1.559	-0.472	0.881
H6	-1.559	-0.472	-0.881

	C1	N2	O3	H4	H5	H6
C1		1.4641	2.2205	1.0878	1.0896	1.0896
N2	1.4641		1.1733	2.1168	2.0652	2.0652
O3	2.2205	1.1733		2.3406	2.9239	2.9239
H4	1.0878	2.1168	2.3406		1.8018	1.8018
H5	1.0896	2.0652	2.9239	1.8018		1.7624
H6	1.0896	2.0652	2.9239	1.8018	1.7624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	114.244	N2	C1	H4	111.240
N2	C1	H5	107.024	N2	C1	H6	107.024
H4	C1	H5	111.681	H4	C1	H6	111.681
H5	C1	H6	107.942

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: HF/aug-cc-pVDZ

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	0.729
2	N	-0.068
3	O	-0.525
4	H	-0.065
5	H	-0.035
6	H	-0.035

	x	y	z	Total
	-2.151	-1.454	0.000	2.596
CHELPG
AIM
ESP

	x	y	z
x	4.677	0.237	0.000
y	0.237	3.464	0.000
z	0.000	0.000	3.009

<r²>	40.801
(<r²>)^1/2	6.388

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)