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	hartrees
Energy at 0K	-187.824880
Energy at 298.15K	-187.828797
HF Energy	-187.635241
Nuclear repulsion energy	101.514577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3624	3440	13.05
2	A	3535	3355	2.72
3	A	2382	2261	0.13
4	A	1702	1616	13.07
5	A	1230	1168	0.12
6	A	829	786	6.37
7	A	635	603	142.47
8	A	388	368	9.00
9	A	374	355	25.64
10	A	183	174	15.43
11	B	3624	3440	12.44
12	B	3537	3358	5.39
13	B	1702	1615	24.71
14	B	1379	1309	83.67
15	B	1230	1167	0.14
16	B	692	657	395.13
17	B	368	349	16.41
18	B	179	170	16.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.608	0.035
C2	-0.006	-0.608	0.035
N3	-0.006	1.966	-0.074
N4	0.006	-1.966	-0.074
H5	-0.333	2.459	0.747
H6	0.848	2.374	-0.435
H7	0.333	-2.459	0.747
H8	-0.848	-2.374	-0.435

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2166	1.3620	2.5763	2.0117	2.0116	3.1656	3.1374
C2	1.2166		2.5763	1.3620	3.1656	3.1374	2.0117	2.0116
N3	1.3620	2.5763		3.9316	1.0125	1.0127	4.5129	4.4352
N4	2.5763	1.3620	3.9316		4.5129	4.4352	1.0125	1.0127
H5	2.0117	3.1656	1.0125	4.5129		1.6730	4.9623	5.0018
H6	2.0116	3.1374	1.0127	4.4352	1.6730		5.0018	5.0414
H7	3.1656	2.0117	4.5129	1.0125	4.9623	5.0018		1.6730
H8	3.1374	2.0116	4.4352	1.0127	5.0018	5.0414	1.6730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.264	C1	N3	H5	115.026
C1	N3	H6	115.005	C2	C1	N3	175.264
C2	N4	H7	115.026	C2	N4	H8	115.005
H5	N3	H6	111.396	H7	N4	H8	111.396

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: B2PLYP/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	0.152
2	C	0.152
3	N	-0.833
4	N	-0.833
5	H	0.340
6	H	0.342
7	H	0.340
8	H	0.342

	x	y	z	Total
	0.000	0.000	1.777	1.777
CHELPG
AIM
ESP

	x	y	z
x	2.705	0.447	0.000
y	0.447	8.636	0.000
z	0.000	0.000	2.682

<r²>	97.703
(<r²>)^1/2	9.884

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)