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	hartrees
Energy at 0K	-169.749058
Energy at 298.15K	-169.752689
HF Energy	-169.749058
Nuclear repulsion energy	70.572337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3020	8.37
2	A'	3040	2896	2.60
3	A'	1747	1664	76.61
4	A'	1431	1363	20.83
5	A'	1355	1290	22.14
6	A'	1156	1101	17.58
7	A'	880	838	20.13
8	A'	584	557	2.30
9	A"	3149	3000	2.56
10	A"	1432	1364	12.47
11	A"	957	911	1.61
12	A"	118	112	1.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.940	-0.571	0.000
N2	0.000	0.570	0.000
O3	1.151	0.235	0.000
H4	-0.408	-1.534	0.000
H5	-1.582	-0.456	0.887
H6	-1.582	-0.456	-0.887

	C1	N2	O3	H4	H5	H6
C1		1.4777	2.2408	1.1000	1.1008	1.1008
N2	1.4777		1.1989	2.1425	2.0834	2.0834
O3	2.2408	1.1989		2.3578	2.9553	2.9553
H4	1.1000	2.1425	2.3578		1.8237	1.8237
H5	1.1008	2.0834	2.9553	1.8237		1.7733
H6	1.1008	2.0834	2.9553	1.8237	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.284	N2	C1	H4	111.600
N2	C1	H5	106.891	N2	C1	H6	106.891
H4	C1	H5	111.919	H4	C1	H6	111.919
H5	C1	H6	107.310

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: wB97X-D/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	-0.006
2	N	-0.015
3	O	-0.170
4	H	0.047
5	H	0.072
6	H	0.072

	x	y	z	Total
	-1.964	-1.274	0.000	2.341
CHELPG
AIM
ESP

	x	y	z
x	4.208	0.311	0.000
y	0.311	2.886	0.000
z	0.000	0.000	2.414

<r²>	41.129
(<r²>)^1/2	6.413

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)