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	hartrees
Energy at 0K	-148.801577
Energy at 298.15K	-148.803825
HF Energy	-148.801577
Nuclear repulsion energy	61.512361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3185	3081	14.15
2	A₁	2191	2120	447.08
3	A₁	1440	1393	35.82
4	A₁	1209	1170	4.95
5	B₁	581	562	7.85
6	B₁	438	424	127.24
7	B₂	3306	3198	2.76
8	B₂	1117	1081	2.37
9	B₂	429	416	0.20

Atom	y (Å)	z (Å)
C1	0.000	-1.135
N2	0.000	0.157
N3	0.000	1.285
H4	0.950	-1.641
H5	-0.950	-1.641

	C1	N2	N3	H4	H5
C1		1.2919	2.4207	1.0757	1.0757
N2	1.2919		1.1287	2.0326	2.0326
N3	2.4207	1.1287		3.0761	3.0761
H4	1.0757	2.0326	3.0761		1.8994
H5	1.0757	2.0326	3.0761	1.8994

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	N3	180.000		N2	C1	H4	118.009
N2	C1	H5	118.009		H4	C1	H5	123.981

All results from a given calculation for CH₂NN (diazomethane)

using model chemistry: B3LYPultrafine/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	-0.682
2	N	0.519
3	N	-0.552
4	H	0.357
5	H	0.357

	x	y	z	Total
	0.000	0.000	-1.633	1.633
CHELPG
AIM
ESP

<r²>	37.988
(<r²>)^1/2	6.163

All results from a given calculation for CH2NN (diazomethane)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂NN (diazomethane)