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	hartrees
Energy at 0K	-188.001304
Energy at 298.15K	-188.005359
HF Energy	-188.001304
Nuclear repulsion energy	101.842255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3625	3474	18.86
2	A	3537	3390	3.54
3	A	2405	2304	0.24
4	A	1635	1567	8.54
5	A	1206	1155	0.02
6	A	842	807	1.89
7	A	593	568	118.16
8	A	413	396	4.70
9	A	405	388	23.76
10	A	197	188	22.50
11	B	3624	3473	18.01
12	B	3540	3393	5.64
13	B	1637	1568	20.10
14	B	1405	1346	107.67
15	B	1206	1156	0.03
16	B	658	630	314.66
17	B	415	397	19.50
18	B	197	189	23.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.609	0.043
C2	-0.004	-0.609	0.043
N3	-0.004	1.956	-0.081
N4	0.004	-1.956	-0.081
H5	-0.326	2.455	0.742
H6	0.859	2.353	-0.438
H7	0.326	-2.455	0.742
H8	-0.859	-2.353	-0.438

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2179	1.3531	2.5683	2.0009	2.0012	3.1586	3.1226
C2	1.2179		2.5683	1.3531	3.1586	3.1226	2.0009	2.0012
N3	1.3531	2.5683		3.9127	1.0145	1.0147	4.4991	4.4080
N4	2.5683	1.3531	3.9127		4.4991	4.4080	1.0145	1.0147
H5	2.0009	3.1586	1.0145	4.4991		1.6753	4.9523	4.9790
H6	2.0012	3.1226	1.0147	4.4080	1.6753		4.9790	5.0102
H7	3.1586	2.0009	4.4991	1.0145	4.9523	4.9790		1.6753
H8	3.1226	2.0012	4.4080	1.0147	4.9790	5.0102	1.6753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.688	C1	N3	H5	114.616
C1	N3	H6	114.621	C2	C1	N3	174.688
C2	N4	H7	114.616	C2	N4	H8	114.621
H5	N3	H6	111.299	H7	N4	H8	111.299

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: mPW1PW91/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	-0.017
2	C	-0.017
3	N	-0.211
4	N	-0.211
5	H	0.113
6	H	0.115
7	H	0.113
8	H	0.115

	x	y	z	Total
	0.000	0.000	1.513	1.513
CHELPG
AIM
ESP

	x	y	z
x	2.947	0.306	0.000
y	0.306	9.144	0.000
z	0.000	0.000	2.939

<r²>	96.874
(<r²>)^1/2	9.842

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)