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	hartrees
Energy at 0K	-169.630032
Energy at 298.15K	-169.633744
HF Energy	-169.630032
Nuclear repulsion energy	70.660658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3052	8.72
2	A'	3040	2924	2.01
3	A'	1739	1673	81.82
4	A'	1421	1367	23.05
5	A'	1340	1289	24.71
6	A'	1149	1105	18.71
7	A'	872	839	23.50
8	A'	579	557	1.97
9	A"	3147	3027	1.56
10	A"	1421	1367	12.28
11	A"	951	915	1.43
12	A"	173	166	2.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.938	-0.569	0.000
N2	0.000	0.568	0.000
O3	1.150	0.234	0.000
H4	-0.408	-1.533	0.000
H5	-1.583	-0.451	0.885
H6	-1.583	-0.451	-0.885

	C1	N2	O3	H4	H5	H6
C1		1.4735	2.2373	1.1002	1.1016	1.1016
N2	1.4735		1.1978	2.1397	2.0804	2.0804
O3	2.2373	1.1978		2.3558	2.9539	2.9539
H4	1.1002	2.1397	2.3558		1.8260	1.8260
H5	1.1016	2.0804	2.9539	1.8260		1.7702
H6	1.1016	2.0804	2.9539	1.8260	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.360	N2	C1	H4	111.661
N2	C1	H5	106.895	N2	C1	H6	106.895
H4	C1	H5	112.062	H4	C1	H6	112.062
H5	C1	H6	106.927

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.008
2	N	-0.014
3	O	-0.169
4	H	0.046
5	H	0.072
6	H	0.072

	x	y	z	Total
	-1.924	-1.230	0.000	2.284
CHELPG
AIM
ESP

	x	y	z
x	4.267	0.346	0.000
y	0.346	2.955	0.000
z	0.000	0.000	2.426

<r²>	41.080
(<r²>)^1/2	6.409

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)