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	hartrees
Energy at 0K	-168.899215
Energy at 298.15K	-168.903039
HF Energy	-168.899215
Nuclear repulsion energy	71.821328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	2959	15.21
2	A'	3171	2869	6.93
3	A'	1936	1751	100.69
4	A'	1582	1431	22.60
5	A'	1530	1384	7.04
6	A'	1278	1156	15.34
7	A'	986	892	3.59
8	A'	632	572	5.17
9	A"	3246	2936	10.41
10	A"	1582	1431	11.07
11	A"	1090	986	4.19
12	A"	175	159	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.923	-0.580	0.000
N2	0.000	0.554	0.000
O3	1.129	0.260	0.000
H4	-0.390	-1.520	0.000
H5	-1.552	-0.480	0.875
H6	-1.552	-0.480	-0.875

	C1	N2	O3	H4	H5	H6
C1		1.4619	2.2167	1.0808	1.0827	1.0827
N2	1.4619		1.1668	2.1108	2.0602	2.0602
O3	2.2167	1.1668		2.3400	2.9156	2.9156
H4	1.0808	2.1108	2.3400		1.7883	1.7883
H5	1.0827	2.0602	2.9156	1.7883		1.7506
H6	1.0827	2.0602	2.9156	1.7883	1.7506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	114.510	N2	C1	H4	111.346
N2	C1	H5	107.180	N2	C1	H6	107.180
H4	C1	H5	111.505	H4	C1	H6	111.505
H5	C1	H6	107.898

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: HF/daug-cc-pVTZ

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	-1.056
2	N	-0.378
3	O	-0.575
4	H	0.784
5	H	0.612
6	H	0.612

	x	y	z	Total
	-2.108	-1.451	0.000	2.559
CHELPG
AIM
ESP

	x	y	z
x	4.650	0.241	0.000
y	0.241	3.499	0.000
z	0.000	0.000	3.037

<r²>	40.591
(<r²>)^1/2	6.371

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)