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	hartrees
Energy at 0K	-188.005362
Energy at 298.15K	-188.009259
HF Energy	-188.005362
Nuclear repulsion energy	102.069113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3698	3520	37.50
2	A	3598	3424	1.63
3	A	2387	2272	0.35
4	A	1661	1581	8.53
5	A	1188	1131	0.31
6	A	848	807	1.01
7	A	474	451	158.30
8	A	444	422	2.28
9	A	417	397	48.21
10	A	190	181	28.99
11	B	3698	3520	36.30
12	B	3601	3427	14.95
13	B	1665	1585	44.87
14	B	1412	1344	143.25
15	B	1188	1131	0.35
16	B	519	494	304.58
17	B	421	401	33.99
18	B	190	181	30.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.607	0.038
C2	-0.004	-0.607	0.038
N3	-0.004	1.957	-0.072
N4	0.004	-1.957	-0.072
H5	-0.352	2.462	0.731
H6	0.834	2.372	-0.455
H7	0.352	-2.462	0.731
H8	-0.834	-2.372	-0.455

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2136	1.3552	2.5666	2.0121	2.0119	3.1652	3.1335
C2	1.2136		2.5666	1.3552	3.1652	3.1335	2.0121	2.0119
N3	1.3552	2.5666		3.9148	1.0102	1.0105	4.5060	4.4247
N4	2.5666	1.3552	3.9148		4.5060	4.4247	1.0102	1.0105
H5	2.0121	3.1652	1.0102	4.5060		1.6796	4.9745	5.0006
H6	2.0119	3.1335	1.0105	4.4247	1.6796		5.0006	5.0286
H7	3.1652	2.0121	4.5060	1.0102	4.9745	5.0006		1.6796
H8	3.1335	2.0119	4.4247	1.0105	5.0006	5.0286	1.6796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.247	C1	N3	H5	115.795
C1	N3	H6	115.758	C2	C1	N3	175.247
C2	N4	H7	115.795	C2	N4	H8	115.758
H5	N3	H6	112.442	H7	N4	H8	112.442

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: mPW1PW91/6-31+G**

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	0.145
2	C	0.145
3	N	-0.775
4	N	-0.775
5	H	0.314
6	H	0.316
7	H	0.314
8	H	0.316

	x	y	z	Total
	0.000	0.000	1.335	1.335
CHELPG
AIM
ESP

	x	y	z
x	3.742	0.107	0.000
y	0.107	9.767	0.000
z	0.000	0.000	3.736

<r²>	97.252
(<r²>)^1/2	9.862

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)