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	hartrees
Energy at 0K	-187.808062
Energy at 298.15K	-187.812101
HF Energy	-187.808062
Nuclear repulsion energy	101.992385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3646	3475	16.97
2	A	3556	3389	3.16
3	A	2406	2293	0.29
4	A	1688	1609	11.04
5	A	1215	1158	0.36
6	A	849	809	1.90
7	A	560	534	171.95
8	A	430	409	17.91
9	A	420	400	11.52
10	A	198	189	21.49
11	B	3645	3474	16.18
12	B	3559	3392	5.67
13	B	1690	1611	29.40
14	B	1418	1351	103.18
15	B	1215	1158	0.40
16	B	618	589	384.29
17	B	419	399	21.13
18	B	198	189	22.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.607	0.036
C2	-0.005	-0.607	0.036
N3	-0.005	1.957	-0.074
N4	0.005	-1.957	-0.074
H5	-0.338	2.454	0.742
H6	0.846	2.365	-0.441
H7	0.338	-2.454	0.742
H8	-0.846	-2.365	-0.441

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2141	1.3541	2.5660	2.0070	2.0069	3.1594	3.1284
C2	1.2141		2.5660	1.3541	3.1594	3.1284	2.0070	2.0069
N3	1.3541	2.5660		3.9132	1.0123	1.0125	4.4990	4.4184
N4	2.5660	1.3541	3.9132		4.4990	4.4184	1.0123	1.0125
H5	2.0070	3.1594	1.0123	4.4990		1.6759	4.9554	4.9888
H6	2.0069	3.1284	1.0125	4.4184	1.6759		4.9888	5.0243
H7	3.1594	2.0070	4.4990	1.0123	4.9554	4.9888		1.6759
H8	3.1284	2.0069	4.4184	1.0125	4.9888	5.0243	1.6759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.243	C1	N3	H5	115.258
C1	N3	H6	115.227	C2	C1	N3	175.243
C2	N4	H7	115.258	C2	N4	H8	115.227
H5	N3	H6	111.731	H7	N4	H8	111.731

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: PBE1PBE/6-31G**

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	0.186
2	C	0.186
3	N	-0.888
4	N	-0.888
5	H	0.350
6	H	0.352
7	H	0.350
8	H	0.352

	x	y	z	Total
	0.000	0.000	1.615	1.615
CHELPG
AIM
ESP

	x	y	z
x	2.662	0.240	0.000
y	0.240	8.911	0.000
z	0.000	0.000	2.658

<r²>	96.721
(<r²>)^1/2	9.835

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)