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	hartrees
Energy at 0K	-188.056696
Energy at 298.15K	-188.060486
HF Energy	-188.056696
Nuclear repulsion energy	101.711407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3639	3503	32.11
2	A	3545	3413	1.11
3	A	2354	2267	0.34
4	A	1654	1592	8.42
5	A	1180	1136	0.27
6	A	832	801	1.27
7	A	468	451	174.25
8	A	434	418	2.09
9	A	403	388	28.73
10	A	172	165	27.58
11	B	3638	3503	30.94
12	B	3549	3416	9.54
13	B	1657	1595	35.34
14	B	1382	1331	144.42
15	B	1180	1136	0.29
16	B	517	497	308.34
17	B	403	388	24.78
18	B	173	166	28.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.608	0.031
C2	-0.006	-0.608	0.031
N3	-0.006	1.966	-0.067
N4	0.006	-1.966	-0.067
H5	-0.358	2.469	0.739
H6	0.829	2.391	-0.453
H7	0.358	-2.469	0.739
H8	-0.829	-2.391	-0.453

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2156	1.3615	2.5753	2.0238	2.0235	3.1764	3.1507
C2	1.2156		2.5753	1.3615	3.1764	3.1507	2.0238	2.0235
N3	1.3615	2.5753		3.9313	1.0132	1.0135	4.5216	4.4510
N4	2.5753	1.3615	3.9313		4.5216	4.4510	1.0132	1.0135
H5	2.0238	3.1764	1.0132	4.5216		1.6838	4.9890	5.0263
H6	2.0235	3.1507	1.0135	4.4510	1.6838		5.0263	5.0623
H7	3.1764	2.0238	4.5216	1.0132	4.9890	5.0263		1.6838
H8	3.1507	2.0235	4.4510	1.0135	5.0263	5.0623	1.6838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.736	C1	N3	H5	116.136
C1	N3	H6	116.095	C2	C1	N3	175.736
C2	N4	H7	116.136	C2	N4	H8	116.095
H5	N3	H6	112.368	H7	N4	H8	112.368

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: B3LYPultrafine/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	0.173
2	C	0.173
3	N	-0.777
4	N	-0.777
5	H	0.301
6	H	0.303
7	H	0.301
8	H	0.303

	x	y	z	Total
	0.000	0.000	1.329	1.329
CHELPG
AIM
ESP

	x	y	z
x	3.877	0.117	0.000
y	0.117	9.984	0.000
z	0.000	0.000	3.869

<r²>	98.075
(<r²>)^1/2	9.903

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)