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	hartrees
Energy at 0K	-187.987463
Energy at 298.15K	-187.991369
HF Energy	-187.987463
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3711	3534	38.48
2	A	3606	3434	1.84
3	A	2400	2286	0.35
4	A	1662	1583	9.48
5	A	1192	1135	0.18
6	A	843	802	1.21
7	A	485	462	151.63
8	A	421	401	8.38
9	A	418	398	51.53
10	A	194	185	28.36
11	B	3711	3534	37.23
12	B	3609	3437	19.90
13	B	1666	1586	52.29
14	B	1397	1330	146.08
15	B	1192	1135	0.21
16	B	528	503	304.65
17	B	424	404	43.55
18	B	194	185	30.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.606	0.031
C2	-0.005	-0.606	0.031
N3	-0.005	1.962	-0.068
N4	0.005	-1.962	-0.068
H5	-0.355	2.459	0.740
H6	0.833	2.380	-0.449
H7	0.355	-2.459	0.740
H8	-0.833	-2.380	-0.449

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2119	1.3594	2.5696	2.0163	2.0158	3.1651	3.1382
C2	1.2119		2.5696	1.3594	3.1651	3.1382	2.0163	2.0158
N3	1.3594	2.5696		3.9236	1.0110	1.0112	4.5081	4.4365
N4	2.5696	1.3594	3.9236		4.5081	4.4365	1.0110	1.0112
H5	2.0163	3.1651	1.0110	4.5081		1.6830	4.9684	5.0057
H6	2.0158	3.1382	1.0112	4.4365	1.6830		5.0057	5.0431
H7	3.1651	2.0163	4.5081	1.0110	4.9684	5.0057		1.6830
H8	3.1382	2.0158	4.4365	1.0112	5.0057	5.0431	1.6830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.758	C1	N3	H5	115.775
C1	N3	H6	115.717	C2	C1	N3	175.758
C2	N4	H7	115.775	C2	N4	H8	115.717
H5	N3	H6	112.660	H7	N4	H8	112.660

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: wB97X-D/6-31+G**

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	0.139
2	C	0.139
3	N	-0.770
4	N	-0.770
5	H	0.315
6	H	0.316
7	H	0.315
8	H	0.316

	x	y	z	Total
	0.000	0.000	1.396	1.396
CHELPG
AIM
ESP

	x	y	z
x	3.763	0.089	0.000
y	0.089	9.607	0.000
z	0.000	0.000	3.759

<r²>	97.533
(<r²>)^1/2	9.876

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)