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	hartrees
Energy at 0K	-187.990645
Energy at 298.15K	-187.994328
HF Energy	-187.990645
Nuclear repulsion energy	101.914981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3541	3490	14.61
2	A	3460	3410	1.27
3	A	2309	2276	0.66
4	A	1628	1605	7.91
5	A	1169	1152	0.50
6	A	817	805	1.56
7	A	460	454	171.24
8	A	446	440	3.82
9	A	385	380	11.50
10	A	146	144	26.41
11	B	3540	3489	13.74
12	B	3465	3415	2.03
13	B	1630	1607	20.98
14	B	1366	1347	120.63
15	B	1168	1151	0.54
16	B	518	510	307.15
17	B	385	380	16.30
18	B	147	145	27.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.607	0.049
C2	-0.004	-0.607	0.049
N3	-0.004	1.958	-0.078
N4	0.004	-1.958	-0.078
H5	-0.351	2.475	0.720
H6	0.838	2.369	-0.464
H7	0.351	-2.475	0.720
H8	-0.838	-2.369	-0.464

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2142	1.3566	2.5680	2.0165	2.0164	3.1736	3.1355
C2	1.2142		2.5680	1.3566	3.1736	3.1355	2.0165	2.0164
N3	1.3566	2.5680		3.9155	1.0131	1.0133	4.5181	4.4238
N4	2.5680	1.3566	3.9155		4.5181	4.4238	1.0131	1.0133
H5	2.0165	3.1736	1.0131	4.5181		1.6818	4.9997	5.0110
H6	2.0164	3.1355	1.0133	4.4238	1.6818		5.0110	5.0268
H7	3.1736	2.0165	4.5181	1.0131	4.9997	5.0110		1.6818
H8	3.1355	2.0164	4.4238	1.0133	5.0110	5.0268	1.6818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.588	C1	N3	H5	115.869
C1	N3	H6	115.843	C2	C1	N3	174.588
C2	N4	H7	115.869	C2	N4	H8	115.843
H5	N3	H6	112.181	H7	N4	H8	112.181

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: B97D3/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	-0.146
2	C	-0.146
3	N	-0.319
4	N	-0.319
5	H	0.232
6	H	0.233
7	H	0.232
8	H	0.233

	x	y	z	Total
	0.000	0.000	1.270	1.270
CHELPG
AIM
ESP

	x	y	z
x	3.606	0.164	0.000
y	0.164	10.317	0.000
z	0.000	0.000	3.593

<r²>	97.385
(<r²>)^1/2	9.868

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)