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	hartrees
Energy at 0K	-187.993574
Energy at 298.15K	-187.997399
HF Energy	-187.993574
Nuclear repulsion energy	101.908442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3524	3475	11.30
2	A	3446	3398	0.75
3	A	2309	2276	0.29
4	A	1623	1601	7.11
5	A	1178	1162	0.00
6	A	813	801	2.83
7	A	529	522	118.39
8	A	424	418	14.02
9	A	387	381	7.90
10	A	161	159	22.03
11	B	3523	3474	10.67
12	B	3450	3402	2.42
13	B	1623	1600	14.06
14	B	1355	1336	108.29
15	B	1178	1162	0.01
16	B	591	583	292.97
17	B	387	382	13.92
18	B	163	160	23.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.606	0.057
C2	-0.003	-0.606	0.057
N3	-0.003	1.955	-0.085
N4	0.003	-1.955	-0.085
H5	-0.341	2.474	0.715
H6	0.848	2.356	-0.460
H7	0.341	-2.474	0.715
H8	-0.848	-2.356	-0.460

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2128	1.3560	2.5653	2.0097	2.0102	3.1680	3.1247
C2	1.2128		2.5653	1.3560	3.1680	3.1247	2.0097	2.0102
N3	1.3560	2.5653		3.9099	1.0119	1.0121	4.5137	4.4085
N4	2.5653	1.3560	3.9099		4.5137	4.4085	1.0119	1.0121
H5	2.0097	3.1680	1.0119	4.5137		1.6753	4.9947	4.9963
H6	2.0102	3.1247	1.0121	4.4085	1.6753		4.9963	5.0071
H7	3.1680	2.0097	4.5137	1.0119	4.9947	4.9963		1.6753
H8	3.1247	2.0102	4.4085	1.0121	4.9963	5.0071	1.6753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	173.969	C1	N3	H5	115.384
C1	N3	H6	115.407	C2	C1	N3	173.969
C2	N4	H7	115.384	C2	N4	H8	115.407
H5	N3	H6	111.731	H7	N4	H8	111.731

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: B97D3/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	-0.117
2	C	-0.117
3	N	-0.186
4	N	-0.186
5	H	0.151
6	H	0.152
7	H	0.151
8	H	0.152

	x	y	z	Total
	0.000	0.000	1.268	1.268
CHELPG
AIM
ESP

	x	y	z
x	3.906	0.251	0.000
y	0.251	10.265	0.000
z	0.000	0.000	3.894

<r²>	97.224
(<r²>)^1/2	9.860

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)