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	hartrees
Energy at 0K	-169.862245
Energy at 298.15K	-169.865951
HF Energy	-169.862245
Nuclear repulsion energy	70.534914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3020	12.63
2	A'	3017	2916	2.26
3	A'	1663	1607	77.69
4	A'	1453	1405	25.63
5	A'	1371	1325	23.53
6	A'	1152	1114	19.41
7	A'	835	807	26.89
8	A'	578	559	1.56
9	A"	3094	2991	3.37
10	A"	1452	1404	10.80
11	A"	970	937	2.21
12	A"	170	164	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	-0.943	-0.575	0.000
N2	0.000	0.567	0.000
O3	1.155	0.242	0.000
H4	-0.419	-1.530	0.000
H5	-1.580	-0.459	0.879
H6	-1.580	-0.459	-0.879

	C1	N2	O3	H4	H5	H6
C1		1.4816	2.2519	1.0896	1.0918	1.0918
N2	1.4816		1.2000	2.1387	2.0794	2.0794
O3	2.2519	1.2000		2.3698	2.9575	2.9575
H4	1.0896	2.1387	2.3698		1.8082	1.8082
H5	1.0918	2.0794	2.9575	1.8082		1.7583
H6	1.0918	2.0794	2.9575	1.8082	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.815	N2	C1	H4	111.656
N2	C1	H5	106.826	N2	C1	H6	106.826
H4	C1	H5	111.975	H4	C1	H6	111.975
H5	C1	H6	107.260

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B3LYPultrafine/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	-0.153
2	N	0.043
3	O	-0.170
4	H	0.079
5	H	0.100
6	H	0.100

	x	y	z	Total
	-1.968	-1.318	0.000	2.369
CHELPG
AIM
ESP

	x	y	z
x	4.696	0.392	0.000
y	0.392	3.453	0.000
z	0.000	0.000	2.831

<r²>	41.483
(<r²>)^1/2	6.441

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)