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	hartrees
Energy at 0K	-187.848774
Energy at 298.15K	-187.852638
HF Energy	-187.848774
Nuclear repulsion energy	101.940539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3655	3515	28.44
2	A	3560	3423	0.90
3	A	2395	2303	0.14
4	A	1632	1569	6.97
5	A	1181	1136	0.17
6	A	841	808	1.12
7	A	491	473	125.21
8	A	422	406	9.07
9	A	401	386	19.54
10	A	178	171	22.62
11	B	3655	3515	27.61
12	B	3563	3426	5.99
13	B	1635	1572	32.03
14	B	1404	1350	130.80
15	B	1181	1136	0.15
16	B	550	529	263.62
17	B	404	388	21.57
18	B	179	172	24.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.608	0.044
C2	-0.005	-0.608	0.044
N3	-0.005	1.957	-0.078
N4	0.005	-1.957	-0.078
H5	-0.344	2.463	0.731
H6	0.843	2.365	-0.453
H7	0.344	-2.463	0.731
H8	-0.843	-2.365	-0.453

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2167	1.3544	2.5684	2.0084	2.0088	3.1656	3.1315
C2	1.2167		2.5684	1.3544	3.1656	3.1315	2.0084	2.0088
N3	1.3544	2.5684		3.9144	1.0124	1.0126	4.5072	4.4187
N4	2.5684	1.3544	3.9144		4.5072	4.4187	1.0124	1.0126
H5	2.0084	3.1656	1.0124	4.5072		1.6793	4.9742	4.9961
H6	2.0088	3.1315	1.0126	4.4187	1.6793		4.9961	5.0214
H7	3.1656	2.0084	4.5072	1.0124	4.9742	4.9961		1.6793
H8	3.1315	2.0088	4.4187	1.0126	4.9961	5.0214	1.6793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.768	C1	N3	H5	115.353
C1	N3	H6	115.382	C2	C1	N3	174.768
C2	N4	H7	115.353	C2	N4	H8	115.382
H5	N3	H6	112.051	H7	N4	H8	112.051

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: PBE1PBE/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	0.149
2	C	0.149
3	N	-0.130
4	N	-0.130
5	H	-0.016
6	H	-0.003
7	H	-0.016
8	H	-0.003

	x	y	z	Total
	0.000	0.000	1.282	1.282
CHELPG
AIM
ESP

	x	y	z
x	4.764	0.289	0.000
y	0.289	10.600	0.000
z	0.000	0.000	4.747

<r²>	97.526
(<r²>)^1/2	9.876

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)