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	hartrees
Energy at 0K	-187.998536
Energy at 298.15K	-188.002305
HF Energy	-187.998536
Nuclear repulsion energy	101.923154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3531	3477	16.98
2	A	3452	3400	0.23
3	A	2303	2267	0.35
4	A	1623	1598	5.91
5	A	1172	1154	0.08
6	A	813	800	2.28
7	A	502	494	119.92
8	A	423	416	11.38
9	A	385	379	10.32
10	A	159	156	21.99
11	B	3530	3476	16.34
12	B	3456	3404	1.00
13	B	1623	1598	14.56
14	B	1354	1333	125.91
15	B	1172	1154	0.10
16	B	561	552	257.11
17	B	386	380	14.58
18	B	159	156	23.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.606	0.053
C2	-0.003	-0.606	0.053
N3	-0.003	1.956	-0.082
N4	0.003	-1.956	-0.082
H5	-0.346	2.474	0.717
H6	0.843	2.363	-0.461
H7	0.346	-2.474	0.717
H8	-0.843	-2.363	-0.461

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2123	1.3567	2.5658	2.0132	2.0136	3.1697	3.1296
C2	1.2123		2.5658	1.3567	3.1697	3.1296	2.0132	2.0136
N3	1.3567	2.5658		3.9123	1.0120	1.0122	4.5151	4.4162
N4	2.5658	1.3567	3.9123		4.5151	4.4162	1.0120	1.0122
H5	2.0132	3.1697	1.0120	4.5151		1.6774	4.9961	5.0031
H6	2.0136	3.1296	1.0122	4.4162	1.6774		5.0031	5.0174
H7	3.1697	2.0132	4.5151	1.0120	4.9961	5.0031		1.6774
H8	3.1296	2.0136	4.4162	1.0122	5.0031	5.0174	1.6774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.295	C1	N3	H5	115.637
C1	N3	H6	115.662	C2	C1	N3	174.295
C2	N4	H7	115.637	C2	N4	H8	115.662
H5	N3	H6	111.917	H7	N4	H8	111.917

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: B97D3/aug-cc-pVTZ

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	0.202
2	C	0.202
3	N	-0.386
4	N	-0.386
5	H	0.091
6	H	0.094
7	H	0.091
8	H	0.094

	x	y	z	Total
	0.000	0.000	1.202	1.202
CHELPG
AIM
ESP

	x	y	z
x	5.043	0.172	0.000
y	0.172	11.289	0.000
z	0.000	0.000	5.034

<r²>	97.604
(<r²>)^1/2	9.879

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)