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	hartrees
Energy at 0K	-33.244332
Energy at 298.15K	-33.247988
HF Energy	-33.244332
Nuclear repulsion energy	39.334659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3029	25.38
2	A'	3026	2922	6.34
3	A'	1649	1593	61.19
4	A'	1453	1403	25.47
5	A'	1373	1326	17.98
6	A'	1144	1105	16.14
7	A'	839	810	20.43
8	A'	557	538	2.56
9	A"	3109	3003	17.62
10	A"	1449	1400	12.88
11	A"	962	929	0.87
12	A"	159	154	1.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.961	-0.569	0.000
N2	0.000	0.583	0.000
O3	1.176	0.222	0.000
H4	-0.438	-1.540	0.000
H5	-1.604	-0.449	0.891
H6	-1.604	-0.449	-0.891

	C1	N2	O3	H4	H5	H6
C1		1.5000	2.2790	1.1034	1.1054	1.1054
N2	1.5000		1.2306	2.1677	2.1054	2.1054
O3	2.2790	1.2306		2.3895	2.9962	2.9962
H4	1.1034	2.1677	2.3895		1.8290	1.8290
H5	1.1054	2.1054	2.9962	1.8290		1.7818
H6	1.1054	2.1054	2.9962	1.8290	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	112.781	N2	C1	H4	111.840
N2	C1	H5	106.846	N2	C1	H6	106.846
H4	C1	H5	111.798	H4	C1	H6	111.798
H5	C1	H6	107.405

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B3LYP/CEP-31G*

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	-0.534
2	N	0.051
3	O	-0.132
4	H	0.211
5	H	0.202
6	H	0.202

	x	y	z	Total
	-2.259	-1.571	0.000	2.751
CHELPG
AIM
ESP

	x	y	z
x	4.300	0.283	0.000
y	0.283	2.712	0.000
z	0.000	0.000	2.318

<r²>	36.053
(<r²>)^1/2	6.004

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)