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	hartrees
Energy at 0K	-188.020066
Energy at 298.15K	-188.023923
HF Energy	-188.020066
Nuclear repulsion energy	101.980494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3658	3506	27.55
2	A	3563	3415	0.89
3	A	2394	2294	0.14
4	A	1637	1569	6.89
5	A	1184	1135	0.17
6	A	840	805	1.14
7	A	490	469	126.24
8	A	423	405	8.63
9	A	401	384	19.69
10	A	177	169	22.52
11	B	3658	3505	26.77
12	B	3566	3418	5.61
13	B	1640	1571	30.89
14	B	1402	1343	130.64
15	B	1184	1134	0.15
16	B	548	525	264.31
17	B	403	386	21.58
18	B	177	170	24.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.608	0.045
C2	-0.005	-0.608	0.045
N3	-0.005	1.957	-0.078
N4	0.005	-1.957	-0.078
H5	-0.345	2.463	0.729
H6	0.842	2.364	-0.454
H7	0.345	-2.463	0.729
H8	-0.842	-2.364	-0.454

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2157	1.3544	2.5674	2.0081	2.0085	3.1647	3.1302
C2	1.2157		2.5674	1.3544	3.1647	3.1302	2.0081	2.0085
N3	1.3544	2.5674		3.9132	1.0115	1.0117	4.5065	4.4171
N4	2.5674	1.3544	3.9132		4.5065	4.4171	1.0115	1.0117
H5	2.0081	3.1647	1.0115	4.5065		1.6779	4.9747	4.9950
H6	2.0085	3.1302	1.0117	4.4171	1.6779		4.9950	5.0191
H7	3.1647	2.0081	4.5065	1.0115	4.9747	4.9950		1.6779
H8	3.1302	2.0085	4.4171	1.0117	4.9950	5.0191	1.6779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.720	C1	N3	H5	115.387
C1	N3	H6	115.416	C2	C1	N3	174.720
C2	N4	H7	115.387	C2	N4	H8	115.416
H5	N3	H6	112.056	H7	N4	H8	112.056

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: mPW1PW91/aug-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	0.130
2	C	0.130
3	N	-0.120
4	N	-0.120
5	H	-0.012
6	H	0.001
7	H	-0.012
8	H	0.001

	x	y	z	Total
	0.000	0.000	1.276	1.276
CHELPG
AIM
ESP

	x	y	z
x	4.753	0.286	0.000
y	0.286	10.546	0.000
z	0.000	0.000	4.736

<r²>	97.452
(<r²>)^1/2	9.872

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)