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	hartrees
Energy at 0K	-187.986129
Energy at 298.15K	-187.990000
HF Energy	-187.986129
Nuclear repulsion energy	102.061759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3665	3510	28.24
2	A	3569	3418	0.90
3	A	2398	2297	0.14
4	A	1633	1564	6.86
5	A	1180	1130	0.15
6	A	840	804	1.06
7	A	490	469	126.14
8	A	423	405	8.88
9	A	402	385	18.71
10	A	181	173	22.20
11	B	3664	3510	27.36
12	B	3571	3421	6.78
13	B	1636	1567	32.39
14	B	1401	1342	134.42
15	B	1180	1130	0.12
16	B	547	524	263.54
17	B	405	388	21.34
18	B	182	175	23.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.607	0.047
C2	-0.004	-0.607	0.047
N3	-0.004	1.955	-0.079
N4	0.004	-1.955	-0.079
H5	-0.343	2.462	0.727
H6	0.842	2.360	-0.453
H7	0.343	-2.462	0.727
H8	-0.842	-2.360	-0.453

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2145	1.3534	2.5651	2.0058	2.0063	3.1618	3.1262
C2	1.2145		2.5651	1.3534	3.1618	3.1262	2.0058	2.0063
N3	1.3534	2.5651		3.9096	1.0104	1.0106	4.5030	4.4117
N4	2.5651	1.3534	3.9096		4.5030	4.4117	1.0104	1.0106
H5	2.0058	3.1618	1.0104	4.5030		1.6756	4.9715	4.9896
H6	2.0063	3.1262	1.0106	4.4117	1.6756		4.9896	5.0122
H7	3.1618	2.0058	4.5030	1.0104	4.9715	4.9896		1.6756
H8	3.1262	2.0063	4.4117	1.0106	4.9896	5.0122	1.6756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.621	C1	N3	H5	115.341
C1	N3	H6	115.369	C2	C1	N3	174.621
C2	N4	H7	115.341	C2	N4	H8	115.369
H5	N3	H6	112.015	H7	N4	H8	112.015

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: B1B95/aug-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	0.095
2	C	0.095
3	N	-0.026
4	N	-0.026
5	H	-0.041
6	H	-0.028
7	H	-0.041
8	H	-0.028

	x	y	z	Total
	0.000	0.000	1.275	1.275
CHELPG
AIM
ESP

	x	y	z
x	4.727	0.287	0.000
y	0.287	10.543	0.000
z	0.000	0.000	4.710

<r²>	97.322
(<r²>)^1/2	9.865

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)