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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	-187.550141
Energy at 298.15K	-187.554172
HF Energy	-186.927274
Nuclear repulsion energy	101.452837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3668	3486	20.07
2	A	3571	3393	3.13
3	A	2381	2262	0.19
4	A	1654	1571	15.03
5	A	1222	1161	0.04
6	A	820	779	16.66
7	A	698	664	100.54
8	A	379	360	0.95
9	A	329	313	36.75
10	A	208	197	14.88
11	B	3668	3486	18.99
12	B	3573	3395	11.93
13	B	1653	1571	30.74
14	B	1363	1295	85.99
15	B	1221	1160	0.03
16	B	754	716	350.65
17	B	378	359	14.40
18	B	208	198	18.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.608	0.054
C2	-0.004	-0.608	0.054
N3	-0.004	1.962	-0.088
N4	0.004	-1.962	-0.088
H5	-0.317	2.459	0.733
H6	0.863	2.342	-0.441
H7	0.317	-2.459	0.733
H8	-0.863	-2.342	-0.441

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2161	1.3616	2.5742	1.9976	1.9979	3.1570	3.1147
C2	1.2161		2.5742	1.3616	3.1570	3.1147	1.9976	1.9979
N3	1.3616	2.5742		3.9244	1.0098	1.0100	4.5084	4.4038
N4	2.5742	1.3616	3.9244		4.5084	4.4038	1.0098	1.0100
H5	1.9976	3.1570	1.0098	4.5084		1.6685	4.9589	4.9730
H6	1.9979	3.1147	1.0100	4.4038	1.6685		4.9730	4.9928
H7	3.1570	1.9976	4.5084	1.0098	4.9589	4.9730		1.6685
H8	3.1147	1.9979	4.4038	1.0100	4.9730	4.9928	1.6685

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: MP2/6-311G**

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	173.966	C1	N3	H5	113.957
C1	N3	H6	113.973	C2	C1	N3	173.966
C2	N4	H7	113.957	C2	N4	H8	113.973
H5	N3	H6	111.404	H7	N4	H8	111.404

	hartrees
Energy at 0K	-187.544116
Energy at 298.15K
HF Energy	-186.924775
Nuclear repulsion energy	101.992447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3664	3482	0.00
2	A₁	2394	2274	0.00
3	A₁	1647	1565	0.00
4	A₁	838	796	0.00
5	B₁	495	470	0.00
6	B₂	3669	3487	52.43
7	B₂	1656	1573	58.89
8	B₂	1436	1364	139.35
9	E	3784	3596	45.66
9	E	3784	3596	45.66
10	E	1138	1081	1.76
10	E	1138	1081	1.76
11	E	412	391	1.20
11	E	412	391	1.20
12	E	192	182	27.73
12	E	192	182	27.73
13	E	551i	524i	262.42
13	E	551i	524i	262.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.609
C2	0.000	0.000	-0.609
N3	0.000	0.000	1.952
N4	0.000	0.000	-1.952
H5	0.000	0.860	2.468
H6	0.000	-0.860	2.468
H7	0.860	0.000	-2.468
H8	-0.860	0.000	-2.468

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2187	1.3428	2.5615	2.0484	2.0484	3.1957	3.1957
C2	1.2187		2.5615	1.3428	3.1957	3.1957	2.0484	2.0484
N3	1.3428	2.5615		3.9043	1.0033	1.0033	4.5035	4.5035
N4	2.5615	1.3428	3.9043		4.5035	4.5035	1.0033	1.0033
H5	2.0484	3.1957	1.0033	4.5035		1.7208	5.0844	5.0844
H6	2.0484	3.1957	1.0033	4.5035	1.7208		5.0844	5.0844
H7	3.1957	2.0484	4.5035	1.0033	5.0844	5.0844		1.7208
H8	3.1957	2.0484	4.5035	1.0033	5.0844	5.0844	1.7208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	180.000	C1	N3	H5	120.962
C1	N3	H6	120.962	C2	C1	N3	180.000
C2	N4	H7	120.962	C2	N4	H8	120.962
H5	N3	H6	118.075	H7	N4	H8	118.075

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: MP2/6-311G**

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)