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	hartrees
Energy at 0K	-169.794363
Energy at 298.15K	-169.798057
HF Energy	-169.794363
Nuclear repulsion energy	70.135712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3032	13.04
2	A'	3044	2923	1.75
3	A'	1684	1617	67.65
4	A'	1481	1422	21.41
5	A'	1391	1336	19.08
6	A'	1164	1118	15.43
7	A'	843	810	23.67
8	A'	576	553	1.60
9	A"	3124	3000	5.46
10	A"	1479	1420	10.08
11	A"	976	937	1.34
12	A"	169	163	2.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.949	-0.572	0.000
N2	0.000	0.575	0.000
O3	1.161	0.232	0.000
H4	-0.420	-1.530	0.000
H5	-1.588	-0.458	0.884
H6	-1.588	-0.458	-0.884

	C1	N2	O3	H4	H5	H6
C1		1.4889	2.2582	1.0940	1.0964	1.0964
N2	1.4889		1.2109	2.1461	2.0906	2.0906
O3	2.2582	1.2109		2.3669	2.9690	2.9690
H4	1.0940	2.1461	2.3669		1.8146	1.8146
H5	1.0964	2.0906	2.9690	1.8146		1.7676
H6	1.0964	2.0906	2.9690	1.8146	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.131	N2	C1	H4	111.474
N2	C1	H5	106.946	N2	C1	H6	106.946
H4	C1	H5	111.876	H4	C1	H6	111.876
H5	C1	H6	107.429

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B3LYP/6-31G*

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	-0.344
2	N	0.059
3	O	-0.254
4	H	0.170
5	H	0.184
6	H	0.184

	x	y	z	Total
	-1.954	-1.313	0.000	2.354
CHELPG
AIM
ESP

	x	y	z
x	4.180	0.323	0.000
y	0.323	2.809	0.000
z	0.000	0.000	2.397

<r²>	41.525
(<r²>)^1/2	6.444

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)