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	hartrees
Energy at 0K	-168.773914
Energy at 298.15K	-168.777498
HF Energy	-168.773914
Nuclear repulsion energy	68.572009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3051	7.28
2	A'	3055	2931	0.22
3	A'	1519	1457	14.60
4	A'	1414	1356	8.64
5	A'	1354	1299	53.89
6	A'	1124	1079	19.55
7	A'	762	731	28.05
8	A'	543	521	1.23
9	A"	3140	3013	3.12
10	A"	1510	1448	16.47
11	A"	967	928	0.09
12	A"	136	130	2.90

Atom	x (Å)	y (Å)	z (Å)
C1	-0.979	-0.567	0.000
N2	0.000	0.604	0.000
O3	1.191	0.199	0.000
H4	-0.433	-1.512	0.000
H5	-1.610	-0.452	0.888
H6	-1.610	-0.452	-0.888

	C1	N2	O3	H4	H5	H6
C1		1.5257	2.3008	1.0917	1.0955	1.0955
N2	1.5257		1.2578	2.1590	2.1201	2.1201
O3	2.3008	1.2578		2.3580	3.0093	3.0093
H4	1.0917	2.1590	2.3580		1.8160	1.8160
H5	1.0955	2.1201	3.0093	1.8160		1.7767
H6	1.0955	2.1201	3.0093	1.8160	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	111.138	N2	C1	H4	110.038
N2	C1	H5	106.814	N2	C1	H6	106.814
H4	C1	H5	112.254	H4	C1	H6	112.254
H5	C1	H6	108.376

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B3PW91/3-21G*

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	-0.526
2	N	0.041
3	O	-0.265
4	H	0.239
5	H	0.255
6	H	0.255

	x	y	z	Total
	-2.079	-1.416	0.000	2.515
CHELPG
AIM
ESP

	x	y	z
x	3.967	0.249	0.000
y	0.249	2.404	0.000
z	0.000	0.000	2.087

<r²>	42.604
(<r²>)^1/2	6.527

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)