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	hartrees
Energy at 0K	-188.053578
Energy at 298.15K	-188.057386
HF Energy	-188.053578
Nuclear repulsion energy	101.508264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3470	3460	9.98
2	A	3400	3390	0.70
3	A	2281	2274	0.30
4	A	1612	1607	6.75
5	A	1169	1165	0.02
6	A	802	800	3.07
7	A	522	520	120.64
8	A	426	425	13.45
9	A	388	387	6.84
10	A	161	160	21.85
11	B	3470	3459	9.37
12	B	3404	3394	2.90
13	B	1612	1607	11.96
14	B	1333	1329	101.56
15	B	1169	1165	0.02
16	B	582	581	294.53
17	B	388	387	12.14
18	B	162	162	24.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.607	0.050
C2	-0.004	-0.607	0.050
N3	-0.004	1.964	-0.080
N4	0.004	-1.964	-0.080
H5	-0.348	2.484	0.723
H6	0.843	2.377	-0.462
H7	0.348	-2.484	0.723
H8	-0.843	-2.377	-0.462

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2148	1.3624	2.5743	2.0239	2.0242	3.1821	3.1439
C2	1.2148		2.5743	1.3624	3.1821	3.1439	2.0239	2.0242
N3	1.3624	2.5743		3.9272	1.0164	1.0166	4.5327	4.4373
N4	2.5743	1.3624	3.9272		4.5327	4.4373	1.0164	1.0166
H5	2.0239	3.1821	1.0164	4.5327		1.6833	5.0157	5.0271
H6	2.0242	3.1439	1.0166	4.4373	1.6833		5.0271	5.0437
H7	3.1821	2.0239	4.5327	1.0164	5.0157	5.0271		1.6833
H8	3.1439	2.0242	4.4373	1.0166	5.0271	5.0437	1.6833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.497	C1	N3	H5	115.838
C1	N3	H6	115.845	C2	C1	N3	174.497
C2	N4	H7	115.838	C2	N4	H8	115.845
H5	N3	H6	111.782	H7	N4	H8	111.782

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: BLYP/cc-pVTZ

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	-0.105
2	C	-0.105
3	N	-0.198
4	N	-0.198
5	H	0.152
6	H	0.152
7	H	0.152
8	H	0.152

	x	y	z	Total
	0.000	0.000	1.248	1.248
CHELPG
AIM
ESP

	x	y	z
x	3.931	0.264	0.000
y	0.264	10.420	0.000
z	0.000	0.000	3.918

<r²>	98.104
(<r²>)^1/2	9.905

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)