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	hartrees
Energy at 0K	-188.113822
Energy at 298.15K	-188.117681
HF Energy	-188.113822
Nuclear repulsion energy	102.241036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3620	3495	23.90
2	A	3535	3413	1.81
3	A	2356	2274	0.52
4	A	1657	1599	7.35
5	A	1187	1146	0.38
6	A	832	803	1.21
7	A	459	443	76.13
8	A	447	431	32.48
9	A	413	399	96.61
10	A	184	178	28.03
11	B	3620	3495	22.95
12	B	3539	3416	7.32
13	B	1659	1602	32.80
14	B	1385	1337	132.79
15	B	1187	1145	0.44
16	B	493	476	282.89
17	B	424	410	50.87
18	B	185	178	29.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.603	0.048
C2	-0.003	-0.603	0.048
N3	-0.003	1.953	-0.077
N4	0.003	-1.953	-0.077
H5	-0.357	2.471	0.715
H6	0.833	2.366	-0.467
H7	0.357	-2.471	0.715
H8	-0.833	-2.366	-0.467

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2060	1.3556	2.5588	2.0161	2.0158	3.1657	3.1271
C2	1.2060		2.5588	1.3556	3.1657	3.1271	2.0161	2.0158
N3	1.3556	2.5588		3.9056	1.0105	1.0107	4.5088	4.4152
N4	2.5588	1.3556	3.9056		4.5088	4.4152	1.0105	1.0107
H5	2.0161	3.1657	1.0105	4.5088		1.6806	4.9939	5.0024
H6	2.0158	3.1271	1.0107	4.4152	1.6806		5.0024	5.0166
H7	3.1657	2.0161	4.5088	1.0105	4.9939	5.0024		1.6806
H8	3.1271	2.0158	4.4152	1.0107	5.0024	5.0166	1.6806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.695	C1	N3	H5	116.116
C1	N3	H6	116.067	C2	C1	N3	174.695
C2	N4	H7	116.116	C2	N4	H8	116.067
H5	N3	H6	112.510	H7	N4	H8	112.510

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: B3LYP/TZVP

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	-0.114
2	C	-0.114
3	N	-0.358
4	N	-0.358
5	H	0.235
6	H	0.237
7	H	0.235
8	H	0.237

	x	y	z	Total
	0.000	0.000	1.226	1.226
CHELPG
AIM
ESP

	x	y	z
x	3.541	0.141	0.000
y	0.141	9.852	0.000
z	0.000	0.000	3.531

<r²>	97.023
(<r²>)^1/2	9.850

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)