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	hartrees
Energy at 0K	-187.958096
Energy at 298.15K	-187.962134
HF Energy	-187.720424
Nuclear repulsion energy	102.041005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3637	3490	22.90
2	A	3549	3405	1.84
3	A	2360	2264	0.19
4	A	1662	1594	8.98
5	A	1212	1163	0.05
6	A	821	787	4.55
7	A	586	562	118.79
8	A	414	397	4.06
9	A	390	374	22.57
10	A	199	191	20.96
11	B	3637	3489	22.24
12	B	3552	3408	9.43
13	B	1661	1594	24.15
14	B	1365	1310	108.12
15	B	1212	1163	0.07
16	B	641	615	309.95
17	B	415	398	16.52
18	B	200	192	23.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.604	0.059
C2	-0.002	-0.604	0.059
N3	-0.002	1.952	-0.087
N4	0.002	-1.952	-0.087
H5	-0.335	2.467	0.712
H6	0.851	2.343	-0.455
H7	0.335	-2.467	0.712
H8	-0.851	-2.343	-0.455

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2075	1.3566	2.5603	2.0026	2.0029	3.1567	3.1107
C2	1.2075		2.5603	1.3566	3.1567	3.1107	2.0026	2.0029
N3	1.3566	2.5603		3.9048	1.0072	1.0074	4.5035	4.3942
N4	2.5603	1.3566	3.9048		4.5035	4.3942	1.0072	1.0074
H5	2.0026	3.1567	1.0072	4.5035		1.6682	4.9787	4.9765
H6	2.0029	3.1107	1.0074	4.3942	1.6682		4.9765	4.9860
H7	3.1567	2.0026	4.5035	1.0072	4.9787	4.9765		1.6682
H8	3.1107	2.0029	4.3942	1.0074	4.9765	4.9860	1.6682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	173.788	C1	N3	H5	115.010
C1	N3	H6	115.025	C2	C1	N3	173.788
C2	N4	H7	115.010	C2	N4	H8	115.025
H5	N3	H6	111.792	H7	N4	H8	111.792

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: B2PLYP/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	-0.105
2	C	-0.105
3	N	-0.233
4	N	-0.233
5	H	0.169
6	H	0.170
7	H	0.169
8	H	0.170

	x	y	z	Total
	0.000	0.000	1.397	1.397
CHELPG
AIM
ESP

	x	y	z
x	3.805	0.226	0.000
y	0.226	9.450	0.000
z	0.000	0.000	3.796

<r²>	97.195
(<r²>)^1/2	9.859

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)