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	hartrees
Energy at 0K	-169.740844
Energy at 298.15K	-169.744544
HF Energy	-169.740844
Nuclear repulsion energy	70.538800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3034	10.69
2	A'	3031	2914	1.73
3	A'	1705	1639	71.42
4	A'	1445	1389	21.03
5	A'	1359	1307	21.99
6	A'	1151	1106	15.96
7	A'	850	817	26.11
8	A'	573	551	1.55
9	A"	3125	3004	2.71
10	A"	1445	1389	9.65
11	A"	957	920	0.93
12	A"	172	165	1.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.941	-0.573	0.000
N2	0.000	0.570	0.000
O3	1.153	0.237	0.000
H4	-0.414	-1.531	0.000
H5	-1.582	-0.459	0.881
H6	-1.582	-0.459	-0.881

	C1	N2	O3	H4	H5	H6
C1		1.4805	2.2457	1.0933	1.0956	1.0956
N2	1.4805		1.2002	2.1410	2.0829	2.0829
O3	2.2457	1.2002		2.3625	2.9570	2.9570
H4	1.0933	2.1410	2.3625		1.8138	1.8138
H5	1.0956	2.0829	2.9570	1.8138		1.7623
H6	1.0956	2.0829	2.9570	1.8138	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.381	N2	C1	H4	111.691
N2	C1	H5	106.955	N2	C1	H6	106.955
H4	C1	H5	111.922	H4	C1	H6	111.922
H5	C1	H6	107.078

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.348
2	N	0.065
3	O	-0.221
4	H	0.155
5	H	0.175
6	H	0.175

	x	y	z	Total
	-1.876	-1.308	0.000	2.286
CHELPG
AIM
ESP

	x	y	z
x	4.300	0.375	0.000
y	0.375	3.077	0.000
z	0.000	0.000	2.637

<r²>	41.103
(<r²>)^1/2	6.411

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)