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	hartrees
Energy at 0K	-169.866215
Energy at 298.15K	-169.869919
HF Energy	-169.866215
Nuclear repulsion energy	70.543676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3024	11.43
2	A'	3018	2920	1.96
3	A'	1655	1601	85.12
4	A'	1453	1406	27.16
5	A'	1371	1326	26.15
6	A'	1152	1114	19.29
7	A'	840	813	27.98
8	A'	577	558	1.41
9	A"	3095	2995	2.16
10	A"	1450	1403	12.10
11	A"	971	940	2.28
12	A"	168	162	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.944	-0.576	0.000
N2	0.000	0.565	0.000
O3	1.156	0.243	0.000
H4	-0.423	-1.532	0.000
H5	-1.580	-0.456	0.879
H6	-1.580	-0.456	-0.879

	C1	N2	O3	H4	H5	H6
C1		1.4803	2.2541	1.0895	1.0917	1.0917
N2	1.4803		1.1998	2.1389	2.0763	2.0763
O3	2.2541	1.1998		2.3758	2.9577	2.9577
H4	1.0895	2.1389	2.3758		1.8086	1.8086
H5	1.0917	2.0763	2.9577	1.8086		1.7583
H6	1.0917	2.0763	2.9577	1.8086	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	114.093	N2	C1	H4	111.780
N2	C1	H5	106.692	N2	C1	H6	106.692
H4	C1	H5	112.026	H4	C1	H6	112.026
H5	C1	H6	107.280

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B3LYP/aug-cc-pVTZ

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	-0.497
2	N	-0.008
3	O	-0.323
4	H	0.307
5	H	0.260
6	H	0.260

	x	y	z	Total
	-2.024	-1.396	0.000	2.458
CHELPG
AIM
ESP

	x	y	z
x	5.267	0.399	0.000
y	0.399	4.129	0.000
z	0.000	0.000	3.309

<r²>	41.655
(<r²>)^1/2	6.454

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)