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	hartrees
Energy at 0K	-169.776621
Energy at 298.15K	-169.780336
HF Energy	-169.776621
Nuclear repulsion energy	70.656171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3041	10.55
2	A'	3044	2917	1.77
3	A'	1719	1647	89.68
4	A'	1428	1368	24.64
5	A'	1354	1297	28.85
6	A'	1158	1110	17.75
7	A'	887	850	23.64
8	A'	578	554	2.19
9	A"	3143	3012	1.77
10	A"	1428	1368	13.16
11	A"	961	921	1.77
12	A"	168	161	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	-0.941	-0.567	0.000
N2	0.000	0.564	0.000
O3	1.154	0.234	0.000
H4	-0.419	-1.531	0.000
H5	-1.582	-0.442	0.884
H6	-1.582	-0.442	-0.884

	C1	N2	O3	H4	H5	H6
C1		1.4712	2.2426	1.0963	1.0983	1.0983
N2	1.4712		1.2000	2.1357	2.0721	2.0721
O3	2.2426	1.2000		2.3630	2.9527	2.9527
H4	1.0963	2.1357	2.3630		1.8217	1.8217
H5	1.0983	2.0721	2.9527	1.8217		1.7671
H6	1.0983	2.0721	2.9527	1.8217	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.800	N2	C1	H4	111.748
N2	C1	H5	106.597	N2	C1	H6	106.597
H4	C1	H5	112.208	H4	C1	H6	112.208
H5	C1	H6	107.109

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.730
2	N	-0.040
3	O	-0.454
4	H	-0.108
5	H	-0.064
6	H	-0.064

	x	y	z	Total
	-2.051	-1.399	0.000	2.483
CHELPG
AIM
ESP

	x	y	z
x	5.157	0.373	0.000
y	0.373	3.976	0.000
z	0.000	0.000	3.216

<r²>	41.369
(<r²>)^1/2	6.432

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)