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	hartrees
Energy at 0K	-168.956224
Energy at 298.15K	-168.959904
HF Energy	-168.956224
Nuclear repulsion energy	70.823345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3065	3015	11.52
2	A'	2940	2892	2.47
3	A'	1657	1630	83.38
4	A'	1387	1365	33.11
5	A'	1297	1276	63.01
6	A'	1125	1106	19.27
7	A'	857	843	35.26
8	A'	574	564	1.30
9	A"	3038	2989	0.01
10	A"	1377	1355	19.26
11	A"	929	914	1.01
12	A"	171	168	3.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.938	-0.553	0.000
N2	0.000	0.561	0.000
O3	1.153	0.220	0.000
H4	-0.419	-1.526	0.000
H5	-1.588	-0.422	0.882
H6	-1.588	-0.422	-0.882

	C1	N2	O3	H4	H5	H6
C1		1.4561	2.2290	1.1024	1.1038	1.1038
N2	1.4561		1.2020	2.1280	2.0656	2.0656
O3	2.2290	1.2020		2.3489	2.9501	2.9501
H4	1.1024	2.1280	2.3489		1.8339	1.8339
H5	1.1038	2.0656	2.9501	1.8339		1.7648
H6	1.1038	2.0656	2.9501	1.8339	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.641	N2	C1	H4	111.809
N2	C1	H5	106.783	N2	C1	H6	106.783
H4	C1	H5	112.448	H4	C1	H6	112.448
H5	C1	H6	106.152

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: LSDA/6-311G*

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	-0.636
2	N	0.037
3	O	-0.178
4	H	0.236
5	H	0.270
6	H	0.270

	x	y	z	Total
	-2.082	-1.328	0.000	2.470
CHELPG
AIM
ESP

	x	y	z
x	4.601	0.392	0.000
y	0.392	3.310	0.000
z	0.000	0.000	2.606

<r²>	41.097
(<r²>)^1/2	6.411

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: LSDA/6-311G*

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)