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	hartrees
Energy at 0K	-187.977639
Energy at 298.15K	-187.981648
HF Energy	-187.977639
Nuclear repulsion energy	101.685657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3595	3469	17.01
2	A	3510	3387	3.21
3	A	2386	2303	0.27
4	A	1626	1569	8.29
5	A	1198	1156	0.01
6	A	836	807	1.91
7	A	586	566	117.82
8	A	408	393	13.33
9	A	405	390	14.45
10	A	190	183	22.28
11	B	3595	3469	16.19
12	B	3513	3390	4.77
13	B	1627	1570	18.00
14	B	1396	1348	105.56
15	B	1199	1157	0.03
16	B	651	628	313.37
17	B	406	392	18.32
18	B	190	184	23.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.610	0.042
C2	-0.004	-0.610	0.042
N3	-0.004	1.960	-0.079
N4	0.004	-1.960	-0.079
H5	-0.328	2.459	0.745
H6	0.858	2.360	-0.439
H7	0.328	-2.459	0.745
H8	-0.858	-2.360	-0.439

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2202	1.3549	2.5726	2.0054	2.0056	3.1647	3.1302
C2	1.2202		2.5726	1.3549	3.1647	3.1302	2.0054	2.0056
N3	1.3549	2.5726		3.9192	1.0162	1.0164	4.5066	4.4181
N4	2.5726	1.3549	3.9192		4.5066	4.4181	1.0162	1.0164
H5	2.0054	3.1647	1.0162	4.5066		1.6782	4.9607	4.9902
H6	2.0056	3.1302	1.0164	4.4181	1.6782		4.9902	5.0229
H7	3.1647	2.0054	4.5066	1.0162	4.9607	4.9902		1.6782
H8	3.1302	2.0056	4.4181	1.0164	4.9902	5.0229	1.6782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.818	C1	N3	H5	114.752
C1	N3	H6	114.755	C2	C1	N3	174.818
C2	N4	H7	114.752	C2	N4	H8	114.755
H5	N3	H6	111.307	H7	N4	H8	111.307

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.025
2	C	-0.025
3	N	-0.205
4	N	-0.205
5	H	0.114
6	H	0.116
7	H	0.114
8	H	0.116

	x	y	z	Total
	0.000	0.000	1.500	1.500
CHELPG
AIM
ESP

	x	y	z
x	2.957	0.310	0.000
y	0.310	9.258	0.000
z	0.000	0.000	2.949

<r²>	97.123
(<r²>)^1/2	9.855

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)