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	hartrees
Energy at 0K	-167.416007
Energy at 298.15K	-167.419535
HF Energy	-167.416007
Nuclear repulsion energy	67.352458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3533	3120	1.08
2	A'	3327	2938	4.55
3	A'	1684	1487	6.92
4	A'	1638	1447	15.07
5	A'	1484	1310	6.79
6	A'	1164	1028	18.63
7	A'	891	787	16.82
8	A'	533	471	0.20
9	A"	3521	3109	0.41
10	A"	1638	1447	6.80
11	A"	995	879	0.01
12	A"	148	131	1.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.991	-0.598	0.000
N2	0.000	0.628	0.000
O3	1.205	0.220	0.000
H4	-0.449	-1.556	0.000
H5	-1.624	-0.507	0.895
H6	-1.624	-0.507	-0.895

	C1	N2	O3	H4	H5	H6
C1		1.5759	2.3434	1.1003	1.1007	1.1007
N2	1.5759		1.2723	2.2293	2.1741	2.1741
O3	2.3434	1.2723		2.4274	3.0555	3.0555
H4	1.1003	2.2293	2.4274		1.8118	1.8118
H5	1.1007	2.1741	3.0555	1.8118		1.7908
H6	1.1007	2.1741	3.0555	1.8118	1.7908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	110.266	N2	C1	H4	111.583
N2	C1	H5	107.305	N2	C1	H6	107.305
H4	C1	H5	110.810	H4	C1	H6	110.810
H5	C1	H6	108.880

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: HSEh1PBE/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	-0.202
2	N	-0.020
3	O	-0.067
4	H	0.092
5	H	0.099
6	H	0.099

	x	y	z	Total
	-0.999	-1.196	0.000	1.558
CHELPG
AIM
ESP

	x	y	z
x	2.549	0.269	0.000
y	0.269	1.306	0.000
z	0.000	0.000	1.166

<r²>	43.014
(<r²>)^1/2	6.558

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)