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	hartrees
Energy at 0K	-148.731793
Energy at 298.15K
HF Energy	-148.496372
Nuclear repulsion energy	61.341251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3211	3211	16.90
2	A₁	2184	2184	389.57
3	A₁	1443	1443	30.43
4	A₁	1190	1190	5.01
5	B₁	574	574	7.70
6	B₁	378	378	130.70
7	B₂	3341	3341	3.72
8	B₂	1120	1120	2.43
9	B₂	428	428	0.25

Atom	y (Å)	z (Å)
C1	0.000	-1.141
N2	0.000	0.155
N3	0.000	1.292
H4	0.951	-1.639
H5	-0.951	-1.639

	C1	N2	N3	H4	H5
C1		1.2965	2.4329	1.0736	1.0736
N2	1.2965		1.1364	2.0305	2.0305
N3	2.4329	1.1364		3.0809	3.0809
H4	1.0736	2.0305	3.0809		1.9028
H5	1.0736	2.0305	3.0809	1.9028

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	N3	180.000		N2	C1	H4	117.600
N2	C1	H5	117.600		H4	C1	H5	124.800

All results from a given calculation for CH₂NN (diazomethane)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pCVTZ

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	-0.765
2	N	0.304
3	N	-0.437
4	H	0.449
5	H	0.449

	x	y	z	Total
	0.000	0.000	-1.552	1.552
CHELPG
AIM
ESP

	x	y	z
x	3.359	0.000	0.000
y	0.000	3.225	-0.015
z	0.000	-0.015	7.551

<r²>	38.140
(<r²>)^1/2	6.176

All results from a given calculation for CH2NN (diazomethane)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pCVTZ

States and conformations

All results from a given calculation for CH₂NN (diazomethane)