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	hartrees
Energy at 0K	-167.521072
Energy at 298.15K	-167.524589
HF Energy	-167.521072
Nuclear repulsion energy	67.367835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3523	3111	1.05
2	A'	3318	2930	4.65
3	A'	1681	1484	7.41
4	A'	1631	1441	14.14
5	A'	1476	1304	6.53
6	A'	1155	1020	18.36
7	A'	884	781	16.32
8	A'	523	462	0.21
9	A"	3511	3100	0.47
10	A"	1631	1440	6.70
11	A"	991	875	0.02
12	A"	149	131	1.63

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	-0.450	-1.555	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	2.3432	1.0996	1.1000	1.1000
N2	1.5759		1.2720	2.2290	2.1734	2.1734
O3	2.3432	1.2720		2.4275	3.0546	3.0546
H4	1.0996	2.2290	2.4275		1.8107	1.8107
H5	1.1000	2.1734	3.0546	1.8107		1.7900
H6	1.1000	2.1734	3.0546	1.8107	1.7900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	110.276	N2	C1	H4	111.601
N2	C1	H5	107.285	N2	C1	H6	107.285
H4	C1	H5	110.807	H4	C1	H6	110.807
H5	C1	H6	108.907

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B1B95/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	-0.196
2	N	-0.021
3	O	-0.069
4	H	0.091
5	H	0.098
6	H	0.098

	x	y	z	Total
	-1.007	-1.200	0.000	1.566
CHELPG
AIM
ESP

	x	y	z
x	2.559	0.272	0.000
y	0.272	1.316	0.000
z	0.000	0.000	1.173

<r²>	43.007
(<r²>)^1/2	6.558

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)