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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A
1	2	no	D2D	¹A₁

	hartrees
Energy at 0K	-187.599432
Energy at 298.15K	-187.603378
HF Energy	-186.926637
Nuclear repulsion energy	101.150043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3627	3499
2	A	3538	3413
3	A	2355	2272
4	A	1654	1596
5	A	1223	1180
6	A	814	785
7	A	702	677
8	A	365	352
9	A	328	317
10	A	188	182
11	B	3627	3499
12	B	3540	3415
13	B	1653	1595
14	B	1335	1288
15	B	1222	1179
16	B	767	740
17	B	363	350
18	B	188	182

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	0.608	-0.004
C2	-0.017	-0.608	-0.004
N3	-0.017	1.980	-0.061
N4	0.017	-1.980	-0.061
H5	-0.297	2.399	0.819
H6	0.865	2.375	-0.368
H7	0.297	-2.399	0.819
H8	-0.865	-2.375	-0.368

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2162	1.3742	2.5890	1.9955	1.9938	3.1294	3.1320
C2	1.2162		2.5890	1.3742	3.1294	3.1320	1.9955	1.9938
N3	1.3742	2.5890		3.9611	1.0137	1.0138	4.4776	4.4481
N4	2.5890	1.3742	3.9611		4.4776	4.4481	1.0137	1.0138
H5	1.9955	3.1294	1.0137	4.4776		1.6611	4.8337	4.9518
H6	1.9938	3.1320	1.0138	4.4481	1.6611		4.9518	5.0556
H7	3.1294	1.9955	4.4776	1.0137	4.8337	4.9518		1.6611
H8	3.1320	1.9938	4.4481	1.0138	4.9518	5.0556	1.6611

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: CCSD(T)/6-311G**

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	176.125	C1	N3	H5	112.490
C1	N3	H6	112.329	C2	C1	N3	176.125
C2	N4	H7	112.490	C2	N4	H8	112.329
H5	N3	H6	110.019	H7	N4	H8	110.019

	hartrees
Energy at 0K	-187.592848
Energy at 298.15K
HF Energy	-186.924174
Nuclear repulsion energy	101.747056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2338	2256
2	A₁	830	801
3	B₁	510	492
4	B₂	1416	1366
5	E	3755	3623
6	E	3755	3623
7	E	3648	3519
8	E	3642	3514
9	E	1654	1595
9	E	1646	1588
10	E	1135	1095
10	E	1135	1095
11	E	399	385
11	E	399	385
12	E	160	155
12	E	159	154
13	E	558i	539i
13	E	558i	539i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.610
C2	0.000	0.000	-0.610
N3	0.000	0.000	1.958
N4	0.000	0.000	-1.958
H5	0.000	0.862	2.474
H6	0.000	-0.862	2.474
H7	0.862	0.000	-2.474
H8	-0.862	0.000	-2.474

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2209	1.3471	2.5680	2.0532	2.0532	3.2026	3.2026
C2	1.2209		2.5680	1.3471	3.2026	3.2026	2.0532	2.0532
N3	1.3471	2.5680		3.9151	1.0046	1.0046	4.5146	4.5146
N4	2.5680	1.3471	3.9151		4.5146	4.5146	1.0046	1.0046
H5	2.0532	3.2026	1.0046	4.5146		1.7233	5.0959	5.0959
H6	2.0532	3.2026	1.0046	4.5146	1.7233		5.0959	5.0959
H7	3.2026	2.0532	4.5146	1.0046	5.0959	5.0959		1.7233
H8	3.2026	2.0532	4.5146	1.0046	5.0959	5.0959	1.7233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	180.000	C1	N3	H5	120.940
C1	N3	H6	120.940	C2	C1	N3	180.000
C2	N4	H7	120.940	C2	N4	H8	120.940
H5	N3	H6	118.120	H7	N4	H8	118.120

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: CCSD(T)/6-311G**

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)