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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	-187.195666
Energy at 298.15K	-187.198736
HF Energy	-186.802030
Nuclear repulsion energy	100.758470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3759	3572	29.37
2	A	3636	3455	0.50
3	A	2385	2266	0.18
4	A	1748	1661	1.93
5	A	1212	1151	8.23
6	A	819	778	0.19
7	A	478	454	12.56
8	A	380	361	2.55
9	A	211	201	410.19
10	A	198	188	30.23
11	B	3759	3572	26.34
12	B	3640	3459	38.72
13	B	1752	1665	55.95
14	B	1399	1329	117.15
15	B	1208	1148	7.43
16	B	288	274	0.85
17	B	236	224	504.71
18	B	129	123	18.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.035	0.614	-0.028
C2	-0.035	-0.614	-0.028
N3	0.035	1.998	-0.024
N4	-0.035	-1.998	-0.024
H5	-0.353	2.477	0.782
H6	0.827	2.478	-0.442
H7	0.353	-2.477	0.782
H8	-0.827	-2.478	-0.442

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2300	1.3836	2.6125	2.0686	2.0672	3.2114	3.2369
C2	1.2300		2.6125	1.3836	3.2114	3.2369	2.0686	2.0672
N3	1.3836	2.6125		3.9957	1.0155	1.0156	4.5580	4.5774
N4	2.6125	1.3836	3.9957		4.5580	4.5774	1.0155	1.0156
H5	2.0686	3.2114	1.0155	4.5580		1.6999	5.0047	5.1266
H6	2.0672	3.2369	1.0156	4.5774	1.6999		5.1266	5.2253
H7	3.2114	2.0686	4.5580	1.0155	5.0047	5.1266		1.6999
H8	3.2369	2.0672	4.5774	1.0156	5.1266	5.2253	1.6999

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: MP2=FULL/6-31G

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	176.689	C1	N3	H5	118.332
C1	N3	H6	118.190	C2	C1	N3	176.689
C2	N4	H7	118.332	C2	N4	H8	118.190
H5	N3	H6	113.628	H7	N4	H8	113.628

	hartrees
Energy at 0K	-187.195454
Energy at 298.15K
HF Energy	-186.803575
Nuclear repulsion energy	100.788926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3644	3462	0.00
2	A₁	2400	2280	0.00
3	A₁	1751	1663	0.00
4	A₁	815	774	0.00
5	B₁	466	442	0.00
6	B₂	3649	3467	40.72
7	B₂	1755	1667	57.80
8	B₂	1402	1332	120.03
9	E	3768	3580	29.15
9	E	3768	3580	29.15
10	E	1210	1149	8.34
10	E	1210	1149	8.34
11	E	236	224	106.09
11	E	236	224	106.09
12	E	167	159	326.83
12	E	167	159	326.83
13	E	281i	267i	73.10
13	E	281i	267i	73.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.615
C2	0.000	0.000	-0.615
N3	0.000	0.000	1.979
N4	0.000	0.000	-1.979
H5	0.000	0.861	2.501
H6	0.000	-0.861	2.501
H7	0.861	0.000	-2.501
H8	-0.861	0.000	-2.501

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2309	1.3639	2.5948	2.0730	2.0730	3.2334	3.2334
C2	1.2309		2.5948	1.3639	3.2334	3.2334	2.0730	2.0730
N3	1.3639	2.5948		3.9587	1.0071	1.0071	4.5625	4.5625
N4	2.5948	1.3639	3.9587		4.5625	4.5625	1.0071	1.0071
H5	2.0730	3.2334	1.0071	4.5625		1.7228	5.1484	5.1484
H6	2.0730	3.2334	1.0071	4.5625	1.7228		5.1484	5.1484
H7	3.2334	2.0730	4.5625	1.0071	5.1484	5.1484		1.7228
H8	3.2334	2.0730	4.5625	1.0071	5.1484	5.1484	1.7228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	180.000	C1	N3	H5	121.204
C1	N3	H6	121.204	C2	C1	N3	180.000
C2	N4	H7	121.204	C2	N4	H8	121.204
H5	N3	H6	117.593	H7	N4	H8	117.593

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: MP2=FULL/6-31G

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)