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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	-185.306386
Energy at 298.15K	-185.310146
HF Energy	-185.221810
Nuclear repulsion energy	99.038376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3760	3760	0.55
2	A	3578	3578	1.83
3	A	2573	2573	0.14
4	A	1843	1843	7.46
5	A	1353	1353	0.93
6	A	918	918	33.80
7	A	703	703	19.29
8	A	383	383	0.36
9	A	242	242	53.78
10	A	219	219	1.45
11	B	3759	3759	0.46
12	B	3581	3581	1.34
13	B	1838	1838	8.95
14	B	1360	1360	3.51
15	B	1351	1351	2.36
16	B	857	857	261.87
17	B	386	386	16.55
18	B	225	225	9.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.607	0.018
C2	-0.007	-0.607	0.018
N3	-0.007	1.998	-0.067
N4	0.007	-1.998	-0.067
H5	-0.339	2.496	0.794
H6	0.872	2.434	-0.434
H7	0.339	-2.496	0.794
H8	-0.872	-2.434	-0.434

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2143	1.3938	2.6067	2.0709	2.0710	3.2154	3.1978
C2	1.2143		2.6067	1.3938	3.2154	3.1978	2.0709	2.0710
N3	1.3938	2.6067		3.9965	1.0478	1.0478	4.5886	4.5307
N4	2.6067	1.3938	3.9965		4.5886	4.5307	1.0478	1.0478
H5	2.0709	3.2154	1.0478	4.5886		1.7259	5.0371	5.1081
H6	2.0710	3.1978	1.0478	4.5307	1.7259		5.1081	5.1708
H7	3.2154	2.0709	4.5886	1.0478	5.0371	5.1081		1.7259
H8	3.1978	2.0710	4.5307	1.0478	5.1081	5.1708	1.7259

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: B2PLYP=FULL/STO-3G

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	176.280	C1	N3	H5	115.298
C1	N3	H6	115.307	C2	C1	N3	176.280
C2	N4	H7	115.298	C2	N4	H8	115.307
H5	N3	H6	110.885	H7	N4	H8	110.885

	hartrees
Energy at 0K	-185.294226
Energy at 298.15K
HF Energy	-185.214582
Nuclear repulsion energy	100.581732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3762	3762	0.00
2	A₁	2592	2592	0.00
3	A₁	1770	1770	0.00
4	A₁	857	857	0.00
5	B₁	512	512	0.00
6	B₂	3775	3775	28.64
7	B₂	1783	1783	8.37
8	B₂	1492	1492	70.72
9	E	3956	3956	5.35
9	E	3956	3956	5.35
10	E	1200	1200	1.47
10	E	1200	1200	1.47
11	E	412	412	0.37
11	E	412	412	0.37
12	E	198	198	14.23
12	E	198	198	14.23
13	E	564i	564i	300.95
13	E	564i	564i	300.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.607
C2	0.000	0.000	-0.607
N3	0.000	0.000	1.973
N4	0.000	0.000	-1.973
H5	0.000	0.879	2.516
H6	0.000	-0.879	2.516
H7	0.879	0.000	-2.516
H8	-0.879	0.000	-2.516

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2139	1.3665	2.5803	2.1012	2.1012	3.2438	3.2438
C2	1.2139		2.5803	1.3665	3.2438	3.2438	2.1012	2.1012
N3	1.3665	2.5803		3.9468	1.0324	1.0324	4.5742	4.5742
N4	2.5803	1.3665	3.9468		4.5742	4.5742	1.0324	1.0324
H5	2.1012	3.2438	1.0324	4.5742		1.7572	5.1823	5.1823
H6	2.1012	3.2438	1.0324	4.5742	1.7572		5.1823	5.1823
H7	3.2438	2.1012	4.5742	1.0324	5.1823	5.1823		1.7572
H8	3.2438	2.1012	4.5742	1.0324	5.1823	5.1823	1.7572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	180.000	C1	N3	H5	121.679
C1	N3	H6	121.679	C2	C1	N3	180.000
C2	N4	H7	121.679	C2	N4	H8	121.679
H5	N3	H6	116.641	H7	N4	H8	116.641

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B2PLYP=FULL/STO-3G

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)