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	hartrees
Energy at 0K	-188.072146
Energy at 298.15K	-188.075904
HF Energy	-188.072146
Nuclear repulsion energy	101.531180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3572	3455	16.62
2	A	3485	3371	0.34
3	A	2353	2276	0.11
4	A	1637	1583	7.27
5	A	1182	1144	0.38
6	A	822	795	2.12
7	A	525	508	115.85
8	A	411	397	12.52
9	A	374	362	11.51
10	A	152	147	19.55
11	B	3572	3455	15.94
12	B	3488	3374	0.59
13	B	1637	1584	17.60
14	B	1371	1326	119.24
15	B	1182	1143	0.41
16	B	589	570	271.59
17	B	374	362	15.38
18	B	153	148	21.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.610	0.050
C2	-0.005	-0.610	0.050
N3	-0.005	1.963	-0.081
N4	0.005	-1.963	-0.081
H5	-0.343	2.476	0.727
H6	0.846	2.371	-0.458
H7	0.343	-2.476	0.727
H8	-0.846	-2.371	-0.458

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2202	1.3598	2.5769	2.0155	2.0163	3.1778	3.1411
C2	1.2202		2.5769	1.3598	3.1778	3.1411	2.0155	2.0163
N3	1.3598	2.5769		3.9270	1.0153	1.0155	4.5261	4.4311
N4	2.5769	1.3598	3.9270		4.5261	4.4311	1.0153	1.0155
H5	2.0155	3.1778	1.0153	4.5261		1.6819	4.9999	5.0150
H6	2.0163	3.1411	1.0155	4.4311	1.6819		5.0150	5.0341
H7	3.1778	2.0155	4.5261	1.0153	4.9999	5.0150		1.6819
H8	3.1411	2.0163	4.4311	1.0155	5.0150	5.0341	1.6819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.399	C1	N3	H5	115.354
C1	N3	H6	115.412	C2	C1	N3	174.399
C2	N4	H7	115.354	C2	N4	H8	115.412
H5	N3	H6	111.827	H7	N4	H8	111.827

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: TPSSh/aug-cc-pVDZ

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	0.118
2	C	0.118
3	N	-0.110
4	N	-0.110
5	H	-0.013
6	H	0.005
7	H	-0.013
8	H	0.005

	x	y	z	Total
	0.000	0.000	1.337	1.337
CHELPG
AIM
ESP

	x	y	z
x	4.877	0.390	0.000
y	0.390	10.908	0.000
z	0.000	0.000	4.849

<r²>	98.196
(<r²>)^1/2	9.909

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)