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	hartrees
Energy at 0K	-167.522491
Energy at 298.15K	-167.525993
HF Energy	-167.522491
Nuclear repulsion energy	67.044559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3103	1.03
2	A'	3301	2921	4.57
3	A'	1655	1464	3.97
4	A'	1625	1438	17.91
5	A'	1470	1301	6.65
6	A'	1149	1017	18.80
7	A'	867	768	18.72
8	A'	525	464	0.11
9	A"	3493	3091	0.24
10	A"	1629	1442	6.53
11	A"	983	870	0.00
12	A"	144	128	1.64

Atom	x (Å)	y (Å)	z (Å)
C1	-0.996	-0.603	0.000
N2	0.000	0.631	0.000
O3	1.211	0.223	0.000
H4	-0.454	-1.563	0.000
H5	-1.630	-0.511	0.897
H6	-1.630	-0.511	-0.897

	C1	N2	O3	H4	H5	H6
C1		1.5861	2.3565	1.1019	1.1024	1.1024
N2	1.5861		1.2778	2.2407	2.1829	2.1829
O3	2.3565	1.2778		2.4421	3.0681	3.0681
H4	1.1019	2.2407	2.4421		1.8148	1.8148
H5	1.1024	2.1829	3.0681	1.8148		1.7942
H6	1.1024	2.1829	3.0681	1.8148	1.7942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	110.277	N2	C1	H4	111.672
N2	C1	H5	107.203	N2	C1	H6	107.203
H4	C1	H5	110.835	H4	C1	H6	110.835
H5	C1	H6	108.938

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B3PW91/STO-3G

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	-0.200
2	N	-0.020
3	O	-0.066
4	H	0.091
5	H	0.098
6	H	0.098

	x	y	z	Total
	-0.979	-1.184	0.000	1.537
CHELPG
AIM
ESP

	x	y	z
x	2.582	0.290	0.000
y	0.290	1.333	0.000
z	0.000	0.000	1.173

<r²>	43.335
(<r²>)^1/2	6.583

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)