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	hartrees
Energy at 0K	-169.728130
Energy at 298.15K	-169.731828
HF Energy	-169.728130
Nuclear repulsion energy	70.352309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3034	11.92
2	A'	3051	2919	1.58
3	A'	1711	1637	71.20
4	A'	1476	1412	22.75
5	A'	1386	1326	24.37
6	A'	1166	1116	15.61
7	A'	859	821	24.81
8	A'	576	551	1.65
9	A"	3140	3004	3.84
10	A"	1473	1409	11.75
11	A"	971	929	0.93
12	A"	169	161	2.43

Atom	x (Å)	y (Å)	z (Å)
C1	-0.945	-0.569	0.000
N2	0.000	0.572	0.000
O3	1.158	0.231	0.000
H4	-0.420	-1.529	0.000
H5	-1.585	-0.454	0.883
H6	-1.585	-0.454	-0.883

	C1	N2	O3	H4	H5	H6
C1		1.4817	2.2499	1.0941	1.0964	1.0964
N2	1.4817		1.2070	2.1425	2.0841	2.0841
O3	2.2499	1.2070		2.3635	2.9615	2.9615
H4	1.0941	2.1425	2.3635		1.8145	1.8145
H5	1.0964	2.0841	2.9615	1.8145		1.7658
H6	1.0964	2.0841	2.9615	1.8145	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.217	N2	C1	H4	111.681
N2	C1	H5	106.927	N2	C1	H6	106.927
H4	C1	H5	111.864	H4	C1	H6	111.864
H5	C1	H6	107.272

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B3PW91/6-31G*

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	-0.413
2	N	0.062
3	O	-0.256
4	H	0.192
5	H	0.207
6	H	0.207

	x	y	z	Total
	-1.975	-1.340	0.000	2.387
CHELPG
AIM
ESP

	x	y	z
x	4.178	0.318	0.000
y	0.318	2.819	0.000
z	0.000	0.000	2.402

<r²>	41.286
(<r²>)^1/2	6.425

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)