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	hartrees
Energy at 0K	-188.041977
Energy at 298.15K	-188.045924
HF Energy	-188.041977
Nuclear repulsion energy	101.773276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3612	3471	11.37
2	A	3524	3386	1.99
3	A	2377	2284	0.24
4	A	1656	1591	8.94
5	A	1194	1147	0.24
6	A	833	800	2.00
7	A	544	523	156.36
8	A	419	403	16.75
9	A	409	393	10.72
10	A	189	181	19.92
11	B	3612	3470	10.82
12	B	3527	3389	2.96
13	B	1657	1592	20.76
14	B	1387	1332	98.86
15	B	1194	1147	0.27
16	B	601	577	356.86
17	B	407	392	21.08
18	B	189	182	20.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.607	0.031
C2	-0.005	-0.607	0.031
N3	-0.005	1.962	-0.070
N4	0.005	-1.962	-0.070
H5	-0.343	2.457	0.747
H6	0.841	2.378	-0.440
H7	0.343	-2.457	0.747
H8	-0.841	-2.378	-0.440

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2146	1.3588	2.5715	2.0142	2.0141	3.1652	3.1388
C2	1.2146		2.5715	1.3588	3.1652	3.1388	2.0142	2.0141
N3	1.3588	2.5715		3.9246	1.0130	1.0132	4.5079	4.4359
N4	2.5715	1.3588	3.9246		4.5079	4.4359	1.0130	1.0132
H5	2.0142	3.1652	1.0130	4.5079		1.6780	4.9623	5.0040
H6	2.0141	3.1388	1.0132	4.4359	1.6780		5.0040	5.0456
H7	3.1652	2.0142	4.5079	1.0130	4.9623	5.0040		1.6780
H8	3.1388	2.0141	4.4359	1.0132	5.0040	5.0456	1.6780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.639	C1	N3	H5	115.486
C1	N3	H6	115.459	C2	C1	N3	175.639
C2	N4	H7	115.486	C2	N4	H8	115.459
H5	N3	H6	111.820	H7	N4	H8	111.820

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: B3LYPultrafine/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	0.207
2	C	0.207
3	N	-0.737
4	N	-0.737
5	H	0.264
6	H	0.266
7	H	0.264
8	H	0.266

	x	y	z	Total
	0.000	0.000	1.538	1.538
CHELPG
AIM
ESP

	x	y	z
x	2.727	0.273	0.000
y	0.273	9.061	0.000
z	0.000	0.000	2.723

<r²>	97.158
(<r²>)^1/2	9.857

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)