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	hartrees
Energy at 0K	-188.111241
Energy at 298.15K	-188.115118
HF Energy	-188.111241
Nuclear repulsion energy	102.077958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3597	3466	18.42
2	A	3513	3385	1.76
3	A	2351	2266	0.60
4	A	1662	1601	9.16
5	A	1192	1149	0.14
6	A	828	798	2.14
7	A	499	481	165.75
8	A	441	425	9.65
9	A	405	390	10.84
10	A	174	168	26.49
11	B	3596	3466	17.42
12	B	3516	3389	3.83
13	B	1663	1603	25.64
14	B	1378	1328	123.27
15	B	1192	1148	0.19
16	B	559	538	323.10
17	B	405	391	16.70
18	B	175	169	28.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.605	0.058
C2	-0.002	-0.605	0.058
N3	-0.002	1.952	-0.084
N4	0.002	-1.952	-0.084
H5	-0.348	2.476	0.710
H6	0.843	2.354	-0.470
H7	0.348	-2.476	0.710
H8	-0.843	-2.354	-0.470

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2093	1.3554	2.5611	2.0118	2.0119	3.1673	3.1223
C2	1.2093		2.5611	1.3554	3.1673	3.1223	2.0118	2.0119
N3	1.3554	2.5611		3.9050	1.0119	1.0121	4.5124	4.4050
N4	2.5611	1.3554	3.9050		4.5124	4.4050	1.0119	1.0121
H5	2.0118	3.1673	1.0119	4.5124		1.6805	4.9999	4.9965
H6	2.0119	3.1223	1.0121	4.4050	1.6805		4.9965	5.0015
H7	3.1673	2.0118	4.5124	1.0119	4.9999	4.9965		1.6805
H8	3.1223	2.0119	4.4050	1.0121	4.9965	5.0015	1.6805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	173.937	C1	N3	H5	115.622
C1	N3	H6	115.612	C2	C1	N3	173.937
C2	N4	H7	115.622	C2	N4	H8	115.612
H5	N3	H6	112.255	H7	N4	H8	112.255

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: TPSSh/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	-0.152
2	C	-0.152
3	N	-0.320
4	N	-0.320
5	H	0.235
6	H	0.237
7	H	0.235
8	H	0.237

	x	y	z	Total
	0.000	0.000	1.350	1.350
CHELPG
AIM
ESP

	x	y	z
x	3.550	0.161	0.000
y	0.161	9.934	0.000
z	0.000	0.000	3.537

<r²>	97.055
(<r²>)^1/2	9.852

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: TPSSh/TZVP

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)