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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A
1	2	no	D2D	¹A₁

	hartrees
Energy at 0K	-187.637546
Energy at 298.15K	-187.641556
HF Energy	-186.899134
Nuclear repulsion energy	101.523525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3654	3654
2	A	3564	3564
3	A	2392	2392
4	A	1671	1671
5	A	1222	1222
6	A	820	820
7	A	676	676
8	A	388	388
9	A	331	331
10	A	201	201
11	B	3654	3654
12	B	3566	3566
13	B	1669	1669
14	B	1345	1345
15	B	1222	1222
16	B	739	739
17	B	389	389
18	B	202	202

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.605	-0.003
C2	-0.013	-0.605	-0.003
N3	-0.013	1.972	-0.061
N4	0.013	-1.972	-0.061
H5	-0.294	2.399	0.812
H6	0.867	2.368	-0.367
H7	0.294	-2.399	0.812
H8	-0.867	-2.368	-0.367

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2107	1.3681	2.5778	1.9940	1.9926	3.1257	3.1221
C2	1.2107		2.5778	1.3681	3.1257	3.1221	1.9940	1.9926
N3	1.3681	2.5778		3.9439	1.0116	1.0117	4.4679	4.4341
N4	2.5778	1.3681	3.9439		4.4679	4.4341	1.0116	1.0117
H5	1.9940	3.1257	1.0116	4.4679		1.6542	4.8343	4.9443
H6	1.9926	3.1221	1.0117	4.4341	1.6542		4.9443	5.0440
H7	3.1257	1.9940	4.4679	1.0116	4.8343	4.9443		1.6542
H8	3.1221	1.9926	4.4341	1.0117	4.9443	5.0440	1.6542

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: CCSD(T)/6-31G(2df,p)

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	176.706	C1	N3	H5	112.992
C1	N3	H6	112.851	C2	C1	N3	176.706
C2	N4	H7	112.992	C2	N4	H8	112.851
H5	N3	H6	109.690	H7	N4	H8	109.690

	hartrees
Energy at 0K	-187.631897
Energy at 298.15K
HF Energy	-186.896062
Nuclear repulsion energy	102.172388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2378	2378
2	A₁	840	840
3	B₁	508	508
4	B₂	1426	1426
5	B₂	409	409
6	B₂	409	409
7	B₂	160	160
8	B₂	158	158
9	B₂	516i	516i
9	B₂	516i	516i
10	E	3784	3784
10	E	3784	3784
11	E	3674	3674
11	E	3668	3668
12	E	1659	1659
12	E	1652	1652
13	E	1144	1144
13	E	1144	1144

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.608
C2	0.000	0.000	-0.608
N3	0.000	0.000	1.948
N4	0.000	0.000	-1.948
H5	0.000	0.858	2.467
H6	0.000	-0.858	2.467
H7	0.858	0.000	-2.467
H8	-0.858	0.000	-2.467

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2150	1.3409	2.5560	2.0474	2.0474	3.1915	3.1915
C2	1.2150		2.5560	1.3409	3.1915	3.1915	2.0474	2.0474
N3	1.3409	2.5560		3.8969	1.0020	1.0020	4.4976	4.4976
N4	2.5560	1.3409	3.8969		4.4976	4.4976	1.0020	1.0020
H5	2.0474	3.1915	1.0020	4.4976		1.7153	5.0801	5.0801
H6	2.0474	3.1915	1.0020	4.4976	1.7153		5.0801	5.0801
H7	3.1915	2.0474	4.4976	1.0020	5.0801	5.0801		1.7153
H8	3.1915	2.0474	4.4976	1.0020	5.0801	5.0801	1.7153

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	180.000	C1	N3	H5	121.139
C1	N3	H6	121.139	C2	C1	N3	180.000
C2	N4	H7	121.139	C2	N4	H8	121.139
H5	N3	H6	117.722	H7	N4	H8	117.722

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: CCSD(T)/6-31G(2df,p)

States and conformations

Conformer 1 (C2)

Conformer 2 (D2D)

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)