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	hartrees
Energy at 0K	-187.950739
Energy at 298.15K	-187.954297
HF Energy	-187.950739
Nuclear repulsion energy	101.330563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3520	3520	13.89
2	A	3434	3434	0.19
3	A	2310	2310	0.02
4	A	1602	1602	6.58
5	A	1160	1160	0.15
6	A	811	811	1.53
7	A	496	496	116.20
8	A	415	415	9.18
9	A	357	357	10.92
10	A	120	120	18.32
11	B	3519	3519	13.45
12	B	3438	3438	1.91
13	B	1603	1603	14.00
14	B	1355	1355	118.19
15	B	1159	1159	0.51
16	B	559	559	260.99
17	B	354	354	14.93
18	B	117	117	19.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.613	0.041
C2	-0.006	-0.613	0.041
N3	-0.006	1.969	-0.076
N4	0.006	-1.969	-0.076
H5	-0.345	2.476	0.737
H6	0.842	2.385	-0.452
H7	0.345	-2.476	0.737
H8	-0.842	-2.385	-0.452

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2254	1.3612	2.5841	2.0200	2.0207	3.1845	3.1540
C2	1.2254		2.5841	1.3612	3.1845	3.1540	2.0200	2.0207
N3	1.3612	2.5841		3.9375	1.0165	1.0167	4.5324	4.4491
N4	2.5841	1.3612	3.9375		4.5324	4.4491	1.0165	1.0167
H5	2.0200	3.1845	1.0165	4.5324		1.6828	5.0005	5.0291
H6	2.0207	3.1540	1.0167	4.4491	1.6828		5.0291	5.0583
H7	3.1845	2.0200	4.5324	1.0165	5.0005	5.0291		1.6828
H8	3.1540	2.0207	4.4491	1.0167	5.0291	5.0583	1.6828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.962	C1	N3	H5	115.574
C1	N3	H6	115.617	C2	C1	N3	174.962
C2	N4	H7	115.574	C2	N4	H8	115.617
H5	N3	H6	111.716	H7	N4	H8	111.716

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: B97D3/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	0.075
2	C	0.075
3	N	-0.010
4	N	-0.010
5	H	-0.047
6	H	-0.018
7	H	-0.047
8	H	-0.018

	x	y	z	Total
	0.000	0.000	1.324	1.324
CHELPG
AIM
ESP

	x	y	z
x	5.029	0.488	0.000
y	0.488	11.365	0.000
z	0.000	0.000	4.990

<r²>	98.631
(<r²>)^1/2	9.931

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)