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	hartrees
Energy at 0K	-188.028270
Energy at 298.15K	-188.032234
HF Energy	-188.028270
Nuclear repulsion energy	101.674505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3581	3439	9.31
2	A	3499	3361	2.08
3	A	2378	2283	0.27
4	A	1684	1617	10.50
5	A	1213	1165	0.24
6	A	832	799	2.95
7	A	576	553	158.04
8	A	418	401	18.39
9	A	406	390	10.04
10	A	187	179	19.16
11	B	3580	3438	8.81
12	B	3503	3364	3.24
13	B	1684	1618	19.85
14	B	1384	1329	94.50
15	B	1213	1165	0.26
16	B	635	610	377.42
17	B	403	387	17.60
18	B	187	180	20.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.607	0.032
C2	-0.006	-0.607	0.032
N3	-0.006	1.963	-0.071
N4	0.006	-1.963	-0.071
H5	-0.341	2.461	0.747
H6	0.843	2.380	-0.439
H7	0.341	-2.461	0.747
H8	-0.843	-2.380	-0.439

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2147	1.3601	2.5729	2.0164	2.0162	3.1681	3.1409
C2	1.2147		2.5729	1.3601	3.1681	3.1409	2.0164	2.0162
N3	1.3601	2.5729		3.9269	1.0144	1.0146	4.5126	4.4385
N4	2.5729	1.3601	3.9269		4.5126	4.4385	1.0144	1.0146
H5	2.0164	3.1681	1.0144	4.5126		1.6776	4.9686	5.0090
H6	2.0162	3.1409	1.0146	4.4385	1.6776		5.0090	5.0496
H7	3.1681	2.0164	4.5126	1.0144	4.9686	5.0090		1.6776
H8	3.1409	2.0162	4.4385	1.0146	5.0090	5.0496	1.6776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.520	C1	N3	H5	115.483
C1	N3	H6	115.451	C2	C1	N3	175.520
C2	N4	H7	115.483	C2	N4	H8	115.451
H5	N3	H6	111.552	H7	N4	H8	111.552

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: B3LYP/6-31G*

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	0.180
2	C	0.180
3	N	-0.839
4	N	-0.839
5	H	0.328
6	H	0.330
7	H	0.328
8	H	0.330

	x	y	z	Total
	0.000	0.000	1.629	1.629
CHELPG
AIM
ESP

	x	y	z
x	2.691	0.273	0.000
y	0.273	9.000	0.000
z	0.000	0.000	2.685

<r²>	97.328
(<r²>)^1/2	9.865

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)