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	hartrees
Energy at 0K	-168.898875
Energy at 298.15K	-168.902705
HF Energy	-168.898875
Nuclear repulsion energy	71.811357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	2978	15.18
2	A'	3171	2887	6.95
3	A'	1936	1762	100.95
4	A'	1582	1440	22.67
5	A'	1531	1394	6.97
6	A'	1278	1163	15.33
7	A'	986	897	3.61
8	A'	632	576	5.20
9	A"	3246	2955	10.45
10	A"	1583	1441	11.08
11	A"	1091	993	4.22
12	A"	175	160	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	-0.923	-0.580	0.000
N2	0.000	0.554	0.000
O3	1.129	0.260	0.000
H4	-0.391	-1.520	0.000
H5	-1.552	-0.480	0.875
H6	-1.552	-0.480	-0.875

	C1	N2	O3	H4	H5	H6
C1		1.4622	2.2171	1.0808	1.0827	1.0827
N2	1.4622		1.1669	2.1114	2.0604	2.0604
O3	2.2171	1.1669		2.3408	2.9159	2.9159
H4	1.0808	2.1114	2.3408		1.7882	1.7882
H5	1.0827	2.0604	2.9159	1.7882		1.7507
H6	1.0827	2.0604	2.9159	1.7882	1.7507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	114.514	N2	C1	H4	111.369
N2	C1	H5	107.181	N2	C1	H6	107.181
H4	C1	H5	111.488	H4	C1	H6	111.488
H5	C1	H6	107.907

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: HF/aug-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	-0.719
2	N	0.005
3	O	-0.356
4	H	0.400
5	H	0.335
6	H	0.335

	x	y	z	Total
	-2.110	-1.452	0.000	2.562
CHELPG
AIM
ESP

	x	y	z
x	4.647	0.243	0.000
y	0.243	3.489	0.000
z	0.000	0.000	3.022

<r²>	40.603
(<r²>)^1/2	6.372

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)