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	hartrees
Energy at 0K	-187.060254
Energy at 298.15K	-187.063853
HF Energy	-187.060254
Nuclear repulsion energy	102.513921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3536	3479	16.00
2	A	3456	3400	1.16
3	A	2339	2301	0.36
4	A	1620	1594	3.81
5	A	1141	1123	3.01
6	A	853	839	0.09
7	A	532	523	11.50
8	A	439	431	1.04
9	A	289	284	241.86
10	A	176	173	28.03
11	B	3536	3478	15.54
12	B	3464	3407	1.77
13	B	1631	1604	47.88
14	B	1455	1431	104.31
15	B	1141	1122	3.16
16	B	440	433	4.60
17	B	337	332	330.96
18	B	176	173	28.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.606	0.036
C2	-0.005	-0.606	0.036
N3	-0.005	1.945	-0.070
N4	0.005	-1.945	-0.070
H5	-0.362	2.457	0.736
H6	0.834	2.370	-0.464
H7	0.362	-2.457	0.736
H8	-0.834	-2.370	-0.464

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2125	1.3429	2.5533	2.0124	2.0119	3.1625	3.1321
C2	1.2125		2.5533	1.3429	3.1625	3.1321	2.0124	2.0119
N3	1.3429	2.5533		3.8898	1.0192	1.0195	4.4902	4.4113
N4	2.5533	1.3429	3.8898		4.4902	4.4113	1.0192	1.0195
H5	2.0124	3.1625	1.0192	4.4902		1.6959	4.9675	4.9962
H6	2.0119	3.1321	1.0195	4.4113	1.6959		4.9962	5.0246
H7	3.1625	2.0124	4.4902	1.0192	4.9675	4.9962		1.6959
H8	3.1321	2.0119	4.4113	1.0195	4.9962	5.0246	1.6959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.386	C1	N3	H5	116.179
C1	N3	H6	116.114	C2	C1	N3	175.386
C2	N4	H7	116.179	C2	N4	H8	116.114
H5	N3	H6	112.581	H7	N4	H8	112.581

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: LSDA/6-311G*

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	0.224
2	C	0.224
3	N	-0.919
4	N	-0.919
5	H	0.347
6	H	0.348
7	H	0.347
8	H	0.348

	x	y	z	Total
	0.000	0.000	0.936	0.936
CHELPG
AIM
ESP

	x	y	z
x	3.033	0.151	0.000
y	0.151	10.028	0.000
z	0.000	0.000	3.028

<r²>	96.013
(<r²>)^1/2	9.799

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: LSDA/6-311G*

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)