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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	-187.626191
Energy at 298.15K	-187.630259
HF Energy	-186.927576
Nuclear repulsion energy	101.557514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3676	3487	20.68
2	A	3578	3394	3.19
3	A	2388	2265	0.20
4	A	1656	1570	14.76
5	A	1222	1159	0.03
6	A	821	779	14.15
7	A	692	657	105.89
8	A	389	369	1.34
9	A	333	316	35.29
10	A	213	202	15.84
11	B	3676	3487	19.61
12	B	3580	3396	12.49
13	B	1655	1570	31.56
14	B	1369	1299	88.50
15	B	1222	1159	0.02
16	B	746	708	351.51
17	B	389	369	14.46
18	B	213	202	18.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.608	0.054
C2	-0.003	-0.608	0.054
N3	-0.003	1.960	-0.088
N4	0.003	-1.960	-0.088
H5	-0.317	2.458	0.732
H6	0.863	2.341	-0.441
H7	0.317	-2.458	0.732
H8	-0.863	-2.341	-0.441

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2152	1.3602	2.5719	1.9963	1.9966	3.1550	3.1123
C2	1.2152		2.5719	1.3602	3.1550	3.1123	1.9963	1.9966
N3	1.3602	2.5719		3.9207	1.0093	1.0094	4.5048	4.4000
N4	2.5719	1.3602	3.9207		4.5048	4.4000	1.0093	1.0094
H5	1.9963	3.1550	1.0093	4.5048		1.6680	4.9560	4.9694
H6	1.9966	3.1123	1.0094	4.4000	1.6680		4.9694	4.9889
H7	3.1550	1.9963	4.5048	1.0093	4.9560	4.9694		1.6680
H8	3.1123	1.9966	4.4000	1.0094	4.9694	4.9889	1.6680

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: MP2=FULL/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	173.976	C1	N3	H5	113.991
C1	N3	H6	114.004	C2	C1	N3	173.976
C2	N4	H7	113.991	C2	N4	H8	114.004
H5	N3	H6	111.437	H7	N4	H8	111.437

	hartrees
Energy at 0K	-187.620444
Energy at 298.15K
HF Energy	-186.924974
Nuclear repulsion energy	102.077935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3669	3480	0.00
2	A₁	2399	2276	0.00
3	A₁	1648	1563	0.00
4	A₁	840	797	0.00
5	B₁	496	471	0.00
6	B₂	3674	3485	52.47
7	B₂	1657	1572	60.61
8	B₂	1440	1366	138.90
9	E	3789	3594	45.72
9	E	3789	3594	45.72
10	E	1139	1081	1.79
10	E	1139	1081	1.79
11	E	422	400	0.79
11	E	422	400	0.79
12	E	198	187	28.24
12	E	198	187	28.24
13	E	544i	516i	262.78
13	E	544i	516i	262.78

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	1.950
N4	0.000	0.000	-1.950
H5	0.000	0.860	2.467
H6	0.000	-0.860	2.467
H7	0.860	0.000	-2.467
H8	-0.860	0.000	-2.467

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2178	1.3414	2.5592	2.0470	2.0470	3.1934	3.1934
C2	1.2178		2.5592	1.3414	3.1934	3.1934	2.0470	2.0470
N3	1.3414	2.5592		3.9006	1.0029	1.0029	4.4998	4.4998
N4	2.5592	1.3414	3.9006		4.4998	4.4998	1.0029	1.0029
H5	2.0470	3.1934	1.0029	4.4998		1.7196	5.0808	5.0808
H6	2.0470	3.1934	1.0029	4.4998	1.7196		5.0808	5.0808
H7	3.1934	2.0470	4.4998	1.0029	5.0808	5.0808		1.7196
H8	3.1934	2.0470	4.4998	1.0029	5.0808	5.0808	1.7196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	180.000	C1	N3	H5	120.982
C1	N3	H6	120.982	C2	C1	N3	180.000
C2	N4	H7	120.982	C2	N4	H8	120.982
H5	N3	H6	118.037	H7	N4	H8	118.037

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

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

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)