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	hartrees
Energy at 0K	-168.625634
Energy at 298.15K	-168.629206
HF Energy	-168.505122
Nuclear repulsion energy	67.958239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3196	7.19
2	A'	3081	3081	0.84
3	A'	1545	1545	15.42
4	A'	1415	1415	8.74
5	A'	1253	1253	16.59
6	A'	1117	1117	21.22
7	A'	762	762	19.33
8	A'	539	539	1.49
9	A"	3165	3165	5.20
10	A"	1545	1545	12.47
11	A"	990	990	0.63
12	A"	128	128	2.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.994	-0.555	0.000
N2	0.000	0.614	0.000
O3	1.206	0.176	0.000
H4	-0.447	-1.497	0.000
H5	-1.619	-0.441	0.888
H6	-1.619	-0.441	-0.888

	C1	N2	O3	H4	H5	H6
C1		1.5341	2.3181	1.0892	1.0921	1.0921
N2	1.5341		1.2828	2.1572	2.1265	2.1265
O3	2.3181	1.2828		2.3515	3.0246	3.0246
H4	1.0892	2.1572	2.3515		1.8102	1.8102
H5	1.0921	2.1265	3.0246	1.8102		1.7769
H6	1.0921	2.1265	3.0246	1.8102	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	110.435	N2	C1	H4	109.463
N2	C1	H5	106.936	N2	C1	H6	106.936
H4	C1	H5	112.174	H4	C1	H6	112.174
H5	C1	H6	108.892

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: B2PLYP/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	-0.459
2	N	0.032
3	O	-0.248
4	H	0.216
5	H	0.230
6	H	0.230

	x	y	z	Total
	-2.000	-1.365	0.000	2.422
CHELPG
AIM
ESP

	x	y	z
x	3.910	0.205	0.000
y	0.205	2.350	0.000
z	0.000	0.000	2.076

<r²>	43.120
(<r²>)^1/2	6.567

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)