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	hartrees
Energy at 0K	-188.005064
Energy at 298.15K	-188.008567
HF Energy	-188.005064
Nuclear repulsion energy	100.926096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3475	3469	14.62
2	A	3394	3388	0.23
3	A	2275	2271	0.00
4	A	1588	1585	6.04
5	A	1144	1142	0.07
6	A	800	798	1.19
7	A	464	463	128.07
8	A	421	420	2.17
9	A	361	360	8.75
10	A	120	119	18.26
11	B	3474	3468	14.46
12	B	3399	3392	1.27
13	B	1589	1586	12.46
14	B	1334	1332	116.37
15	B	1143	1141	0.94
16	B	523	522	260.20
17	B	354	353	13.25
18	B	115	114	19.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.614	0.032
C2	-0.007	-0.614	0.032
N3	-0.007	1.978	-0.069
N4	0.007	-1.978	-0.069
H5	-0.355	2.484	0.747
H6	0.836	2.409	-0.453
H7	0.355	-2.484	0.747
H8	-0.836	-2.409	-0.453

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2281	1.3676	2.5938	2.0345	2.0349	3.1984	3.1750
C2	1.2281		2.5938	1.3676	3.1984	3.1750	2.0345	2.0349
N3	1.3676	2.5938		3.9557	1.0210	1.0212	4.5503	4.4803
N4	2.5938	1.3676	3.9557		4.5503	4.4803	1.0210	1.0212
H5	2.0345	3.1984	1.0210	4.5503		1.6913	5.0185	5.0603
H6	2.0349	3.1750	1.0212	4.4803	1.6913		5.0603	5.0987
H7	3.1984	2.0345	4.5503	1.0210	5.0185	5.0603		1.6913
H8	3.1750	2.0349	4.4803	1.0212	5.0603	5.0987	1.6913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.579	C1	N3	H5	116.047
C1	N3	H6	116.073	C2	C1	N3	175.579
C2	N4	H7	116.047	C2	N4	H8	116.073
H5	N3	H6	111.824	H7	N4	H8	111.824

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: BLYP/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	-0.015
2	C	-0.015
3	N	0.183
4	N	0.183
5	H	-0.102
6	H	-0.066
7	H	-0.102
8	H	-0.066

	x	y	z	Total
	0.000	0.000	1.304	1.304
CHELPG
AIM
ESP

	x	y	z
x	5.104	0.569	0.000
y	0.569	11.677	0.000
z	0.000	0.000	5.056

<r²>	99.569
(<r²>)^1/2	9.978

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)