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	hartrees
Energy at 0K	-187.016695
Energy at 298.15K	-187.020448
HF Energy	-187.016695
Nuclear repulsion energy	101.822357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3501	3463	19.22
2	A	3417	3380	2.49
3	A	2353	2327	0.41
4	A	1543	1526	5.49
5	A	1126	1113	0.28
6	A	848	838	0.13
7	A	470	465	51.46
8	A	452	447	88.61
9	A	394	390	26.33
10	A	160	158	26.92
11	B	3500	3462	18.34
12	B	3424	3386	3.77
13	B	1555	1538	35.77
14	B	1438	1422	89.92
15	B	1126	1113	0.32
16	B	513	507	284.83
17	B	397	393	23.87
18	B	160	158	27.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.613	0.026
C2	-0.007	-0.613	0.026
N3	-0.007	1.956	-0.068
N4	0.007	-1.956	-0.068
H5	-0.345	2.451	0.763
H6	0.850	2.378	-0.441
H7	0.345	-2.451	0.763
H8	-0.850	-2.378	-0.441

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2269	1.3463	2.5715	2.0105	2.0105	3.1695	3.1462
C2	1.2269		2.5715	1.3463	3.1695	3.1462	2.0105	2.0105
N3	1.3463	2.5715		3.9127	1.0245	1.0247	4.4983	4.4311
N4	2.5715	1.3463	3.9127		4.4983	4.4311	1.0245	1.0247
H5	2.0105	3.1695	1.0245	4.4983		1.6975	4.9494	5.0017
H6	2.0105	3.1462	1.0247	4.4311	1.6975		5.0017	5.0504
H7	3.1695	2.0105	4.4983	1.0245	4.9494	5.0017		1.6975
H8	3.1462	2.0105	4.4311	1.0247	5.0017	5.0504	1.6975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.822	C1	N3	H5	115.326
C1	N3	H6	115.308	C2	C1	N3	175.822
C2	N4	H7	115.326	C2	N4	H8	115.308
H5	N3	H6	111.868	H7	N4	H8	111.868

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: LSDA/cc-pVDZ

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	-0.088
2	C	-0.088
3	N	-0.178
4	N	-0.178
5	H	0.132
6	H	0.134
7	H	0.132
8	H	0.134

	x	y	z	Total
	0.000	0.000	1.252	1.252
CHELPG
AIM
ESP

	x	y	z
x	2.971	0.291	0.000
y	0.291	9.976	0.000
z	0.000	0.000	2.963

<r²>	96.801
(<r²>)^1/2	9.839

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: LSDA/cc-pVDZ

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)