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	hartrees
Energy at 0K	-169.759742
Energy at 298.15K	-169.763461
HF Energy	-169.759742
Nuclear repulsion energy	70.617894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3029	9.72
2	A'	3057	2910	1.65
3	A'	1727	1644	93.57
4	A'	1461	1391	28.12
5	A'	1383	1317	32.28
6	A'	1170	1113	17.31
7	A'	885	842	24.07
8	A'	582	554	1.99
9	A"	3154	3002	1.29
10	A"	1457	1387	16.44
11	A"	975	928	2.08
12	A"	170	161	1.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.943	-0.565	0.000
N2	0.000	0.565	0.000
O3	1.156	0.232	0.000
H4	-0.425	-1.527	0.000
H5	-1.581	-0.444	0.881
H6	-1.581	-0.444	-0.881

	C1	N2	O3	H4	H5	H6
C1		1.4720	2.2448	1.0922	1.0940	1.0940
N2	1.4720		1.2027	2.1349	2.0718	2.0718
O3	2.2448	1.2027		2.3650	2.9529	2.9529
H4	1.0922	2.1349	2.3650		1.8121	1.8121
H5	1.0940	2.0718	2.9529	1.8121		1.7611
H6	1.0940	2.0718	2.9529	1.8121	1.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.751	N2	C1	H4	111.876
N2	C1	H5	106.752	N2	C1	H6	106.752
H4	C1	H5	111.963	H4	C1	H6	111.963
H5	C1	H6	107.194

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: mPW1PW91/6-31+G**

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	-0.474
2	N	-0.024
3	O	-0.084
4	H	0.191
5	H	0.196
6	H	0.196

	x	y	z	Total
	-2.139	-1.471	0.000	2.596
CHELPG
AIM
ESP

	x	y	z
x	4.867	0.298	0.000
y	0.298	3.539	0.000
z	0.000	0.000	2.855

<r²>	41.420
(<r²>)^1/2	6.436

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)