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	hartrees
Energy at 0K	-188.059451
Energy at 298.15K	-188.063184
HF Energy	-188.059451
Nuclear repulsion energy	101.521514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3479	3467	16.42
2	A	3408	3397	0.18
3	A	2274	2266	0.35
4	A	1611	1606	5.36
5	A	1161	1157	0.04
6	A	802	799	2.26
7	A	486	484	124.92
8	A	425	424	9.81
9	A	385	383	9.33
10	A	157	156	21.58
11	B	3478	3467	15.81
12	B	3412	3401	0.95
13	B	1612	1606	12.58
14	B	1332	1327	122.49
15	B	1161	1157	0.06
16	B	542	540	254.68
17	B	385	384	12.95
18	B	157	157	23.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.607	0.044
C2	-0.004	-0.607	0.044
N3	-0.004	1.965	-0.075
N4	0.004	-1.965	-0.075
H5	-0.354	2.483	0.727
H6	0.836	2.386	-0.462
H7	0.354	-2.483	0.727
H8	-0.836	-2.386	-0.462

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2144	1.3633	2.5752	2.0278	2.0281	3.1836	3.1500
C2	1.2144		2.5752	1.3633	3.1836	3.1500	2.0278	2.0281
N3	1.3633	2.5752		3.9305	1.0164	1.0167	4.5337	4.4471
N4	2.5752	1.3633	3.9305		4.5337	4.4471	1.0164	1.0167
H5	2.0278	3.1836	1.0164	4.5337		1.6854	5.0155	5.0349
H6	2.0281	3.1500	1.0167	4.4471	1.6854		5.0349	5.0570
H7	3.1836	2.0278	4.5337	1.0164	5.0155	5.0349		1.6854
H8	3.1500	2.0281	4.4471	1.0167	5.0349	5.0570	1.6854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.934	C1	N3	H5	116.122
C1	N3	H6	116.132	C2	C1	N3	174.934
C2	N4	H7	116.122	C2	N4	H8	116.132
H5	N3	H6	111.992	H7	N4	H8	111.992

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: BLYP/aug-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	0.211
2	C	0.211
3	N	-0.416
4	N	-0.416
5	H	0.101
6	H	0.105
7	H	0.101
8	H	0.105

	x	y	z	Total
	0.000	0.000	1.171	1.171
CHELPG
AIM
ESP

	x	y	z
x	5.148	0.177	0.000
y	0.177	11.581	0.000
z	0.000	0.000	5.139

<r²>	98.558
(<r²>)^1/2	9.928

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)