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	hartrees
Energy at 0K	-169.859984
Energy at 298.15K	-169.863682
HF Energy	-169.859984
Nuclear repulsion energy	70.436883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3015	12.64
2	A'	3021	2911	2.08
3	A'	1656	1595	86.18
4	A'	1455	1401	26.19
5	A'	1377	1327	28.62
6	A'	1154	1112	19.88
7	A'	834	803	28.55
8	A'	576	555	1.42
9	A"	3102	2988	3.53
10	A"	1454	1400	13.92
11	A"	974	938	2.87
12	A"	166	160	1.72

Atom	x (Å)	y (Å)	z (Å)
C1	-0.945	-0.577	0.000
N2	0.000	0.567	0.000
O3	1.157	0.243	0.000
H4	-0.423	-1.535	0.000
H5	-1.582	-0.459	0.880
H6	-1.582	-0.459	-0.880

	C1	N2	O3	H4	H5	H6
C1		1.4836	2.2560	1.0911	1.0929	1.0929
N2	1.4836		1.2015	2.1441	2.0808	2.0808
O3	2.2560	1.2015		2.3784	2.9613	2.9613
H4	1.0911	2.1441	2.3784		1.8102	1.8102
H5	1.0929	2.0808	2.9613	1.8102		1.7598
H6	1.0929	2.0808	2.9613	1.8102	1.7598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.905	N2	C1	H4	111.862
N2	C1	H5	106.744	N2	C1	H6	106.744
H4	C1	H5	111.956	H4	C1	H6	111.956
H5	C1	H6	107.240

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B3LYPultrafine/TZVP

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	-0.317
2	N	0.046
3	O	-0.151
4	H	0.129
5	H	0.146
6	H	0.146

	x	y	z	Total
	-2.081	-1.451	0.000	2.537
CHELPG
AIM
ESP

	x	y	z
x	4.732	0.342	0.000
y	0.342	3.350	0.000
z	0.000	0.000	2.802

<r²>	41.699
(<r²>)^1/2	6.457

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)