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	hartrees
Energy at 0K	-169.731963
Energy at 298.15K	-169.735661
HF Energy	-169.731963
Nuclear repulsion energy	70.361718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3035	11.26
2	A'	3042	2915	1.56
3	A'	1709	1638	72.40
4	A'	1459	1398	21.60
5	A'	1371	1314	23.81
6	A'	1158	1110	15.74
7	A'	854	819	25.43
8	A'	573	550	1.70
9	A"	3136	3005	3.47
10	A"	1458	1398	11.58
11	A"	962	922	0.90
12	A"	171	163	2.43

Atom	x (Å)	y (Å)	z (Å)
C1	-0.945	-0.569	0.000
N2	0.000	0.572	0.000
O3	1.158	0.231	0.000
H4	-0.421	-1.529	0.000
H5	-1.585	-0.454	0.881
H6	-1.585	-0.454	-0.881

	C1	N2	O3	H4	H5	H6
C1		1.4816	2.2496	1.0933	1.0955	1.0955
N2	1.4816		1.2070	2.1425	2.0840	2.0840
O3	2.2496	1.2070		2.3638	2.9614	2.9614
H4	1.0933	2.1425	2.3638		1.8131	1.8131
H5	1.0955	2.0840	2.9614	1.8131		1.7628
H6	1.0955	2.0840	2.9614	1.8131	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.198	N2	C1	H4	111.737
N2	C1	H5	106.969	N2	C1	H6	106.969
H4	C1	H5	111.862	H4	C1	H6	111.862
H5	C1	H6	107.133

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B3PW91/6-31G**

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	-0.284
2	N	0.050
3	O	-0.255
4	H	0.152
5	H	0.169
6	H	0.169

	x	y	z	Total
	-1.980	-1.347	0.000	2.395
CHELPG
AIM
ESP

	x	y	z
x	4.214	0.325	0.000
y	0.325	2.855	0.000
z	0.000	0.000	2.432

<r²>	41.273
(<r²>)^1/2	6.424

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)