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	hartrees
Energy at 0K	-187.884130
Energy at 298.15K	-187.887966
HF Energy	-187.884130
Nuclear repulsion energy	101.716364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3504	3480	13.48
2	A	3429	3405	0.92
3	A	2302	2286	0.29
4	A	1598	1587	6.99
5	A	1159	1151	0.02
6	A	816	810	2.05
7	A	512	508	121.52
8	A	432	429	12.78
9	A	392	390	8.35
10	A	168	167	22.99
11	B	3504	3479	12.74
12	B	3433	3410	1.96
13	B	1598	1587	16.00
14	B	1366	1356	107.28
15	B	1159	1151	0.03
16	B	574	570	290.13
17	B	393	390	13.92
18	B	169	168	24.96

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	-0.082
N4	0.004	-1.959	-0.082
H5	-0.344	2.476	0.724
H6	0.848	2.366	-0.460
H7	0.344	-2.476	0.724
H8	-0.848	-2.366	-0.460

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2165	1.3568	2.5702	2.0154	2.0158	3.1751	3.1355
C2	1.2165		2.5702	1.3568	3.1751	3.1355	2.0154	2.0158
N3	1.3568	2.5702		3.9171	1.0165	1.0168	4.5204	4.4223
N4	2.5702	1.3568	3.9171		4.5204	4.4223	1.0165	1.0168
H5	2.0154	3.1751	1.0165	4.5204		1.6841	4.9993	5.0099
H6	2.0158	3.1355	1.0168	4.4223	1.6841		5.0099	5.0262
H7	3.1751	2.0154	4.5204	1.0165	4.9993	5.0099		1.6841
H8	3.1355	2.0158	4.4223	1.0168	5.0099	5.0262	1.6841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.346	C1	N3	H5	115.502
C1	N3	H6	115.519	C2	C1	N3	174.346
C2	N4	H7	115.502	C2	N4	H8	115.519
H5	N3	H6	111.843	H7	N4	H8	111.843

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: PBEPBE/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	1.247	1.247
CHELPG
AIM
ESP

	x	y	z
x	3.924	0.255	0.000
y	0.255	10.415	0.000
z	0.000	0.000	3.911

<r²>	97.545
(<r²>)^1/2	9.876

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)