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	hartrees
Energy at 0K	-187.884124
Energy at 298.15K	-187.887952
HF Energy	-187.884124
Nuclear repulsion energy	101.716479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3504	3480	13.49
2	A	3429	3405	0.92
3	A	2302	2286	0.29
4	A	1597	1586	6.98
5	A	1158	1150	0.02
6	A	816	810	2.04
7	A	511	508	121.42
8	A	428	425	12.50
9	A	392	389	8.60
10	A	167	166	23.08
11	B	3503	3479	12.75
12	B	3433	3410	1.96
13	B	1598	1587	16.02
14	B	1366	1356	107.31
15	B	1158	1150	0.03
16	B	573	569	289.95
17	B	393	390	14.10
18	B	168	167	25.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.608	0.051
C2	-0.004	-0.608	0.051
N3	-0.004	1.959	-0.081
N4	0.004	-1.959	-0.081
H5	-0.344	2.476	0.725
H6	0.848	2.366	-0.460
H7	0.344	-2.476	0.725
H8	-0.848	-2.366	-0.460

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2165	1.3568	2.5703	2.0154	2.0158	3.1749	3.1356
C2	1.2165		2.5703	1.3568	3.1749	3.1356	2.0154	2.0158
N3	1.3568	2.5703		3.9172	1.0165	1.0168	4.5203	4.4225
N4	2.5703	1.3568	3.9172		4.5203	4.4225	1.0165	1.0168
H5	2.0154	3.1749	1.0165	4.5203		1.6841	4.9988	5.0099
H6	2.0158	3.1356	1.0168	4.4225	1.6841		5.0099	5.0265
H7	3.1749	2.0154	4.5203	1.0165	4.9988	5.0099		1.6841
H8	3.1356	2.0158	4.4225	1.0168	5.0099	5.0265	1.6841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.363	C1	N3	H5	115.501
C1	N3	H6	115.518	C2	C1	N3	174.363
C2	N4	H7	115.501	C2	N4	H8	115.518
H5	N3	H6	111.843	H7	N4	H8	111.843

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: PBEPBEultrafine/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	-0.115
2	C	-0.115
3	N	-0.192
4	N	-0.192
5	H	0.153
6	H	0.154
7	H	0.153
8	H	0.154

	x	y	z	Total
	0.000	0.000	1.246	1.246
CHELPG
AIM
ESP

	x	y	z
x	3.924	0.255	0.000
y	0.255	10.416	0.000
z	0.000	0.000	3.911

<r²>	97.544
(<r²>)^1/2	9.876

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)