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	hartrees
Energy at 0K	-188.050682
Energy at 298.15K	-188.054331
HF Energy	-188.050682
Nuclear repulsion energy	101.501783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3487	3478	13.24
2	A	3412	3404	1.06
3	A	2277	2272	0.64
4	A	1615	1611	7.17
5	A	1156	1153	0.58
6	A	807	804	1.51
7	A	456	455	53.22
8	A	434	433	125.02
9	A	387	386	11.04
10	A	146	146	26.51
11	B	3486	3477	12.38
12	B	3417	3409	1.91
13	B	1617	1613	18.41
14	B	1347	1344	115.98
15	B	1156	1153	0.61
16	B	495	493	305.42
17	B	387	386	15.00
18	B	147	147	27.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.608	0.040
C2	-0.005	-0.608	0.040
N3	-0.005	1.967	-0.072
N4	0.005	-1.967	-0.072
H5	-0.359	2.484	0.730
H6	0.833	2.393	-0.465
H7	0.359	-2.484	0.730
H8	-0.833	-2.393	-0.465

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2168	1.3633	2.5778	2.0311	2.0309	3.1880	3.1565
C2	1.2168		2.5778	1.3633	3.1880	3.1565	2.0311	2.0309
N3	1.3633	2.5778		3.9340	1.0177	1.0180	4.5371	4.4552
N4	2.5778	1.3633	3.9340		4.5371	4.4552	1.0177	1.0180
H5	2.0311	3.1880	1.0177	4.5371		1.6897	5.0193	5.0431
H6	2.0309	3.1565	1.0180	4.4552	1.6897		5.0431	5.0672
H7	3.1880	2.0311	4.5371	1.0177	5.0193	5.0431		1.6897
H8	3.1565	2.0309	4.4552	1.0180	5.0431	5.0672	1.6897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.210	C1	N3	H5	116.338
C1	N3	H6	116.296	C2	C1	N3	175.210
C2	N4	H7	116.338	C2	N4	H8	116.296
H5	N3	H6	112.198	H7	N4	H8	112.198

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: BLYP/TZVP

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	-0.102
2	C	-0.102
3	N	-0.356
4	N	-0.356
5	H	0.228
6	H	0.230
7	H	0.228
8	H	0.230

	x	y	z	Total
	0.000	0.000	1.227	1.227
CHELPG
AIM
ESP

	x	y	z
x	3.672	0.174	0.000
y	0.174	10.546	0.000
z	0.000	0.000	3.658

<r²>	98.329
(<r²>)^1/2	9.916

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)