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	hartrees
Energy at 0K	-169.786150
Energy at 298.15K	-169.789870
HF Energy	-169.786150
Nuclear repulsion energy	70.912236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3033	11.00
2	A'	3051	2920	1.74
3	A'	1715	1641	90.61
4	A'	1457	1394	25.26
5	A'	1378	1319	29.29
6	A'	1165	1115	19.07
7	A'	866	828	25.21
8	A'	583	557	1.87
9	A"	3143	3007	2.56
10	A"	1454	1391	14.65
11	A"	973	931	2.50
12	A"	170	163	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.937	-0.571	0.000
N2	0.000	0.564	0.000
O3	1.148	0.239	0.000
H4	-0.416	-1.526	0.000
H5	-1.574	-0.454	0.877
H6	-1.574	-0.454	-0.877

	C1	N2	O3	H4	H5	H6
C1		1.4716	2.2370	1.0885	1.0902	1.0902
N2	1.4716		1.1932	2.1313	2.0695	2.0695
O3	2.2370	1.1932		2.3587	2.9426	2.9426
H4	1.0885	2.1313	2.3587		1.8056	1.8056
H5	1.0902	2.0695	2.9426	1.8056		1.7542
H6	1.0902	2.0695	2.9426	1.8056	1.7542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.753	N2	C1	H4	111.843
N2	C1	H5	106.822	N2	C1	H6	106.822
H4	C1	H5	111.941	H4	C1	H6	111.941
H5	C1	H6	107.138

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B1B95/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	-0.333
2	N	0.058
3	O	-0.154
4	H	0.133
5	H	0.149
6	H	0.149

	x	y	z	Total
	-2.069	-1.443	0.000	2.523
CHELPG
AIM
ESP

	x	y	z
x	4.626	0.305	0.000
y	0.305	3.265	0.000
z	0.000	0.000	2.755

<r²>	41.134
(<r²>)^1/2	6.414

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B1B95/TZVP

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)