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	hartrees
Energy at 0K	-187.841494
Energy at 298.15K	-187.845056
HF Energy	-187.841494
Nuclear repulsion energy	101.197859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3509	3488	17.58
2	A	3424	3403	0.31
3	A	2305	2291	0.03
4	A	1579	1569	6.17
5	A	1139	1132	0.06
6	A	815	810	0.95
7	A	464	461	128.07
8	A	427	424	2.60
9	A	364	361	10.59
10	A	128	128	19.63
11	B	3509	3487	17.09
12	B	3428	3407	0.87
13	B	1580	1571	17.41
14	B	1369	1361	119.18
15	B	1138	1132	0.30
16	B	525	522	256.54
17	B	361	358	14.52
18	B	127	126	20.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.614	0.035
C2	-0.007	-0.614	0.035
N3	-0.007	1.971	-0.072
N4	0.007	-1.971	-0.072
H5	-0.350	2.476	0.746
H6	0.841	2.395	-0.452
H7	0.350	-2.476	0.746
H8	-0.841	-2.395	-0.452

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2288	1.3614	2.5880	2.0249	2.0255	3.1900	3.1639
C2	1.2288		2.5880	1.3614	3.1900	3.1639	2.0249	2.0255
N3	1.3614	2.5880		3.9429	1.0206	1.0208	4.5365	4.4614
N4	2.5880	1.3614	3.9429		4.5365	4.4614	1.0206	1.0208
H5	2.0249	3.1900	1.0206	4.5365		1.6909	5.0021	5.0402
H6	2.0255	3.1639	1.0208	4.4614	1.6909		5.0402	5.0764
H7	3.1900	2.0249	4.5365	1.0206	5.0021	5.0402		1.6909
H8	3.1639	2.0255	4.4614	1.0208	5.0402	5.0764	1.6909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.346	C1	N3	H5	115.705
C1	N3	H6	115.742	C2	C1	N3	175.346
C2	N4	H7	115.705	C2	N4	H8	115.742
H5	N3	H6	111.848	H7	N4	H8	111.848

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: PBEPBE/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	0.111
2	C	0.111
3	N	-0.045
4	N	-0.045
5	H	-0.047
6	H	-0.019
7	H	-0.047
8	H	-0.019

	x	y	z	Total
	0.000	0.000	1.271	1.271
CHELPG
AIM
ESP

	x	y	z
x	5.032	0.481	0.000
y	0.481	11.594	0.000
z	0.000	0.000	4.995

<r²>	98.888
(<r²>)^1/2	9.944

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)