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	hartrees
Energy at 0K	-169.668946
Energy at 298.15K	-169.672581
HF Energy	-169.668946
Nuclear repulsion energy	69.908759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3069	3035	13.40
2	A'	2950	2917	1.86
3	A'	1581	1563	86.98
4	A'	1395	1380	27.65
5	A'	1305	1291	40.07
6	A'	1106	1094	22.38
7	A'	784	775	45.10
8	A'	551	545	0.36
9	A"	3039	3005	1.62
10	A"	1393	1378	14.61
11	A"	917	907	1.84
12	A"	165	163	2.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.951	-0.578	0.000
N2	0.000	0.571	0.000
O3	1.167	0.239	0.000
H4	-0.433	-1.548	0.000
H5	-1.597	-0.451	0.884
H6	-1.597	-0.451	-0.884

	C1	N2	O3	H4	H5	H6
C1		1.4916	2.2700	1.0995	1.1017	1.1017
N2	1.4916		1.2130	2.1629	2.0916	2.0916
O3	2.2700	1.2130		2.3988	2.9821	2.9821
H4	1.0995	2.1629	2.3988		1.8269	1.8269
H5	1.1017	2.0916	2.9821	1.8269		1.7674
H6	1.1017	2.0916	2.9821	1.8269	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.733	N2	C1	H4	112.295
N2	C1	H5	106.546	N2	C1	H6	106.546
H4	C1	H5	112.184	H4	C1	H6	112.184
H5	C1	H6	106.669

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: PBEPBE/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	-0.343
2	N	0.034
3	O	-0.126
4	H	0.130
5	H	0.153
6	H	0.153

	x	y	z	Total
	-2.017	-1.408	0.000	2.460
CHELPG
AIM
ESP

	x	y	z
x	4.974	0.447	0.000
y	0.447	3.573	0.000
z	0.000	0.000	2.876

<r²>	42.117
(<r²>)^1/2	6.490

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: PBEPBE/TZVP

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)