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	hartrees
Energy at 0K	-168.977553
Energy at 298.15K	-168.981245
HF Energy	-168.977553
Nuclear repulsion energy	70.867961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3066	3031	11.07
2	A'	2942	2908	2.02
3	A'	1643	1623	91.12
4	A'	1369	1354	26.63
5	A'	1287	1272	65.20
6	A'	1118	1105	20.33
7	A'	859	849	38.82
8	A'	567	560	1.57
9	A"	3039	3003	0.27
10	A"	1364	1348	19.43
11	A"	918	907	1.16
12	A"	181	179	3.50

Atom	x (Å)	y (Å)	z (Å)
C1	-0.937	-0.552	0.000
N2	0.000	0.557	0.000
O3	1.154	0.222	0.000
H4	-0.429	-1.530	0.000
H5	-1.589	-0.417	0.880
H6	-1.589	-0.417	-0.880

	C1	N2	O3	H4	H5	H6
C1		1.4526	2.2299	1.1016	1.1030	1.1030
N2	1.4526		1.2016	2.1306	2.0610	2.0610
O3	2.2299	1.2016		2.3608	2.9504	2.9504
H4	1.1016	2.1306	2.3608		1.8323	1.8323
H5	1.1030	2.0610	2.9504	1.8323		1.7590
H6	1.1030	2.0610	2.9504	1.8323	1.7590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.982	N2	C1	H4	112.325
N2	C1	H5	106.709	N2	C1	H6	106.709
H4	C1	H5	112.431	H4	C1	H6	112.431
H5	C1	H6	105.766

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: LSDA/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	-0.451
2	N	0.035
3	O	-0.143
4	H	0.166
5	H	0.196
6	H	0.196

	x	y	z	Total
	-2.214	-1.496	0.000	2.672
CHELPG
AIM
ESP

	x	y	z
x	4.945	0.374	0.000
y	0.374	3.562	0.000
z	0.000	0.000	2.908

<r²>	41.196
(<r²>)^1/2	6.418

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: LSDA/TZVP

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)