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	hartrees
Energy at 0K	-188.122475
Energy at 298.15K	-188.126403
HF Energy	-188.122475
Nuclear repulsion energy	102.254686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3610	3493	26.47
2	A	3529	3414	0.64
3	A	2351	2275	0.25
4	A	1652	1598	5.81
5	A	1190	1152	0.09
6	A	827	800	1.80
7	A	490	474	121.84
8	A	423	409	0.16
9	A	421	407	34.46
10	A	190	184	23.73
11	B	3610	3493	25.69
12	B	3532	3417	4.50
13	B	1653	1599	24.04
14	B	1372	1327	137.49
15	B	1190	1152	0.10
16	B	541	523	254.59
17	B	425	411	25.64
18	B	190	184	25.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.602	0.051
C2	-0.003	-0.602	0.051
N3	-0.003	1.951	-0.079
N4	0.003	-1.951	-0.079
H5	-0.352	2.469	0.714
H6	0.837	2.360	-0.462
H7	0.352	-2.469	0.714
H8	-0.837	-2.360	-0.462

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2040	1.3556	2.5566	2.0125	2.0127	3.1608	3.1213
C2	1.2040		2.5566	1.3556	3.1608	3.1213	2.0125	2.0127
N3	1.3556	2.5566		3.9027	1.0093	1.0095	4.5046	4.4083
N4	2.5566	1.3556	3.9027		4.5046	4.4083	1.0093	1.0095
H5	2.0125	3.1608	1.0093	4.5046		1.6760	4.9872	4.9937
H6	2.0127	3.1213	1.0095	4.4083	1.6760		4.9937	5.0085
H7	3.1608	2.0125	4.5046	1.0093	4.9872	4.9937		1.6760
H8	3.1213	2.0127	4.4083	1.0095	4.9937	5.0085	1.6760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.484	C1	N3	H5	115.865
C1	N3	H6	115.870	C2	C1	N3	174.484
C2	N4	H7	115.865	C2	N4	H8	115.870
H5	N3	H6	112.242	H7	N4	H8	112.242

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: B3LYPultrafine/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	0.206
2	C	0.206
3	N	-0.440
4	N	-0.440
5	H	0.114
6	H	0.119
7	H	0.114
8	H	0.119

	x	y	z	Total
	0.000	0.000	1.184	1.184
CHELPG
AIM
ESP

	x	y	z
x	4.898	0.140	0.000
y	0.140	10.727	0.000
z	0.000	0.000	4.892

<r²>	97.199
(<r²>)^1/2	9.859

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)