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	hartrees
Energy at 0K	-186.956756
Energy at 298.15K	-186.961159
HF Energy	-186.956756
Nuclear repulsion energy	103.005549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3861	3493	38.45
2	A	3768	3409	2.12
3	A	2525	2284	0.10
4	A	1789	1618	9.69
5	A	1307	1182	1.08
6	A	864	782	5.14
7	A	636	575	117.70
8	A	512	463	21.20
9	A	384	347	22.11
10	A	249	225	25.44
11	B	3861	3493	37.76
12	B	3769	3409	29.97
13	B	1790	1619	41.89
14	B	1410	1275	124.55
15	B	1307	1182	1.10
16	B	684	619	274.84
17	B	518	469	42.93
18	B	249	225	26.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.592	-0.006
C2	-0.007	-0.592	-0.006
N3	-0.007	1.943	-0.048
N4	0.007	-1.943	-0.048
H5	-0.342	2.390	0.773
H6	0.823	2.363	-0.399
H7	0.342	-2.390	0.773
H8	-0.823	-2.363	-0.399

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.1834	1.3520	2.5350	1.9907	1.9896	3.1000	3.0939
C2	1.1834		2.5350	1.3520	3.1000	3.0939	1.9907	1.9896
N3	1.3520	2.5350		3.8860	0.9937	0.9938	4.4239	4.3966
N4	2.5350	1.3520	3.8860		4.4239	4.3966	0.9937	0.9938
H5	1.9907	3.1000	0.9937	4.4239		1.6533	4.8288	4.9190
H6	1.9896	3.0939	0.9938	4.3966	1.6533		4.9190	5.0042
H7	3.1000	1.9907	4.4239	0.9937	4.8288	4.9190		1.6533
H8	3.0939	1.9896	4.3966	0.9938	4.9190	5.0042	1.6533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	177.843	C1	N3	H5	115.281
C1	N3	H6	115.165	C2	C1	N3	177.843
C2	N4	H7	115.281	C2	N4	H8	115.165
H5	N3	H6	112.577	H7	N4	H8	112.577

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: HF/daug-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	-0.072
2	C	-0.072
3	N	-0.446
4	N	-0.446
5	H	0.256
6	H	0.263
7	H	0.256
8	H	0.263

	x	y	z	Total
	0.000	0.000	1.443	1.443
CHELPG
AIM
ESP

	x	y	z
x	4.516	0.119	0.000
y	0.119	8.935	0.000
z	0.000	0.000	4.513

<r²>	95.928
(<r²>)^1/2	9.794

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)