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	hartrees
Energy at 0K	-169.616627
Energy at 298.15K	-169.620251
HF Energy	-169.616627
Nuclear repulsion energy	69.728547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	3060	11.03
2	A'	2945	2927	2.44
3	A'	1609	1600	79.76
4	A'	1365	1357	23.07
5	A'	1270	1263	26.79
6	A'	1090	1084	20.79
7	A'	785	781	39.23
8	A'	547	543	0.48
9	A"	3048	3031	1.38
10	A"	1364	1356	10.76
11	A"	895	890	1.14
12	A"	168	167	2.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.951	-0.576	0.000
N2	0.000	0.577	0.000
O3	1.167	0.234	0.000
H4	-0.421	-1.550	0.000
H5	-1.603	-0.451	0.890
H6	-1.603	-0.451	-0.890

	C1	N2	O3	H4	H5	H6
C1		1.4947	2.2674	1.1088	1.1106	1.1106
N2	1.4947		1.2161	2.1686	2.1024	2.1024
O3	2.2674	1.2161		2.3887	2.9891	2.9891
H4	1.1088	2.1686	2.3887		1.8432	1.8432
H5	1.1106	2.1024	2.9891	1.8432		1.7804
H6	1.1106	2.1024	2.9891	1.8432	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.131	N2	C1	H4	111.957
N2	C1	H5	106.669	N2	C1	H6	106.669
H4	C1	H5	112.294	H4	C1	H6	112.294
H5	C1	H6	106.552

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: PBEPBEultrafine/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	0.008
2	N	-0.017
3	O	-0.148
4	H	0.032
5	H	0.063
6	H	0.063

	x	y	z	Total
	-1.807	-1.139	0.000	2.136
CHELPG
AIM
ESP

	x	y	z
x	4.526	0.457	0.000
y	0.457	3.174	0.000
z	0.000	0.000	2.507

<r²>	41.909
(<r²>)^1/2	6.474

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)