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	hartrees
Energy at 0K	-169.760353
Energy at 298.15K	-169.764067
HF Energy	-169.760353
Nuclear repulsion energy	70.725175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3030	9.90
2	A'	3049	2911	1.69
3	A'	1732	1653	72.19
4	A'	1454	1388	20.92
5	A'	1371	1309	21.70
6	A'	1161	1109	15.61
7	A'	867	827	23.46
8	A'	579	552	1.87
9	A"	3145	3002	2.47
10	A"	1454	1389	9.89
11	A"	966	922	1.00
12	A"	172	165	1.88

Atom	x (Å)	y (Å)	z (Å)
C1	-0.939	-0.571	0.000
N2	0.000	0.568	0.000
O3	1.150	0.237	0.000
H4	-0.411	-1.527	0.000
H5	-1.578	-0.459	0.880
H6	-1.578	-0.459	-0.880

	C1	N2	O3	H4	H5	H6
C1		1.4764	2.2394	1.0919	1.0940	1.0940
N2	1.4764		1.1966	2.1355	2.0787	2.0787
O3	2.2394	1.1966		2.3556	2.9500	2.9500
H4	1.0919	2.1355	2.3556		1.8110	1.8110
H5	1.0940	2.0787	2.9500	1.8110		1.7602
H6	1.0940	2.0787	2.9500	1.8110	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.403	N2	C1	H4	111.628
N2	C1	H5	106.999	N2	C1	H6	106.999
H4	C1	H5	111.890	H4	C1	H6	111.890
H5	C1	H6	107.128

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: mPW1PW91/6-31G(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	-0.352
2	N	0.067
3	O	-0.227
4	H	0.158
5	H	0.177
6	H	0.177

	x	y	z	Total
	-1.882	-1.312	0.000	2.295
CHELPG
AIM
ESP

	x	y	z
x	4.259	0.360	0.000
y	0.360	3.046	0.000
z	0.000	0.000	2.622

<r²>	40.940
(<r²>)^1/2	6.398

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)