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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B3LYP/CEP-31G*

19 10 17 12 22

States and conformations

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

Conformer 1 (C2)

Jump to S1C2
Energy calculated at B3LYP/CEP-31G*
 hartrees
Energy at 0K-33.407158
Energy at 298.15K-33.411011
HF Energy-33.407158
Nuclear repulsion energy54.161806
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3LYP/CEP-31G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3597 3473 15.94      
2 A 3508 3388 2.98      
3 A 2362 2281 0.73      
4 A 1662 1605 14.60      
5 A 1192 1151 0.07      
6 A 812 785 3.59      
7 A 589 568 149.14      
8 A 409 395 22.24      
9 A 384 371 9.99      
10 A 166 160 27.51      
11 B 3596 3473 15.01      
12 B 3511 3390 4.60      
13 B 1661 1604 23.34      
14 B 1350 1303 113.43      
15 B 1192 1151 0.19      
16 B 654 631 348.26      
17 B 381 368 18.24      
18 B 167 161 28.41      

Unscaled Zero Point Vibrational Energy (zpe) 13595.8 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 13129.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B3LYP/CEP-31G*
ABC
5.02130 0.11499 0.11497

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.007 0.628 0.016
C2 -0.007 -0.628 0.016
N3 -0.007 2.000 -0.064
N4 0.007 -2.000 -0.064
H5 -0.335 2.479 0.775
H6 0.849 2.421 -0.426
H7 0.335 -2.479 0.775
H8 -0.849 -2.421 -0.426

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.25691.37402.62962.02942.02923.21573.1980
C21.25692.62961.37403.21573.19802.02942.0292
N31.37402.62964.00011.02021.02044.56984.5151
N42.62961.37404.00014.56984.51511.02021.0204
H52.02943.21571.02024.56981.68755.00325.0713
H62.02923.19801.02044.51511.68755.07135.1313
H73.21572.02944.56981.02025.00325.07131.6875
H83.19802.02924.51511.02045.07135.13131.6875

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 176.472 C1 N3 H5 115.118
C1 N3 H6 115.087 C2 C1 N3 176.472
C2 N4 H7 115.118 C2 N4 H8 115.087
H5 N3 H6 111.582 H7 N4 H8 111.582
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.420      
2 C -0.420      
3 N -0.230      
4 N -0.230      
5 H 0.324      
6 H 0.326      
7 H 0.324      
8 H 0.326      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.641 1.641
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.586 4.787 0.000
y 4.787 -13.089 0.000
z 0.000 0.000 -23.779
Traceless
 xyz
x -5.152 4.787 0.000
y 4.787 10.594 0.000
z 0.000 0.000 -5.441
Polar
3z2-r2-10.883
x2-y2-10.497
xy4.787
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.221 0.163 0.000
y 0.163 9.461 0.000
z 0.000 0.000 3.217


<r2> (average value of r2) Å2
<r2> 82.609
(<r2>)1/2 9.089

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at B3LYP/CEP-31G*
 hartrees
Energy at 0K-33.403957
Energy at 298.15K 
HF Energy-33.403957
Nuclear repulsion energy54.305361
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3LYP/CEP-31G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A1 3568 3446 0.00      
2 A1 2328 2249 0.00      
3 A1 1635 1579 0.00      
4 A1 838 809 0.00      
5 B1 546 528 0.00      
6 B2 3574 3452 11.60      
7 B2 1643 1587 35.88      
8 B2 1418 1369 159.75      
9 E 3672 3546 30.66      
9 E 3672 3546 30.66      
10 E 1113 1075 2.76      
10 E 1113 1075 2.76      
11 E 392 379 2.81      
11 E 392 379 2.81      
12 E 50 48 38.37      
12 E 50 48 38.37      
13 E 429i 414i 274.66      
13 E 429i 414i 274.66      

Unscaled Zero Point Vibrational Energy (zpe) 12573.4 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 12142.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B3LYP/CEP-31G*
ABC
5.54820 0.11542 0.11542

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.628
C2 0.000 0.000 -0.628
N3 0.000 0.000 1.979
N4 0.000 0.000 -1.979
H5 0.000 0.868 2.508
H6 0.000 -0.868 2.508
H7 0.868 0.000 -2.508
H8 -0.868 0.000 -2.508

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.25541.35172.60702.07082.07083.25343.2534
C21.25542.60701.35173.25343.25342.07082.0708
N31.35172.60703.95871.01631.01634.57034.5703
N42.60701.35173.95874.57034.57031.01631.0163
H52.07083.25341.01634.57031.73635.16365.1636
H62.07083.25341.01634.57031.73635.16365.1636
H73.25342.07084.57031.01635.16365.16361.7363
H83.25342.07084.57031.01635.16365.16361.7363

picture of Diaminoacetylene state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 180.000 C1 N3 H5 121.326
C1 N3 H6 121.326 C2 C1 N3 180.000
C2 N4 H7 121.326 C2 N4 H8 121.326
H5 N3 H6 117.349 H7 N4 H8 117.349
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.434      
2 C -0.434      
3 N -0.217      
4 N -0.217      
5 H 0.326      
6 H 0.326      
7 H 0.326      
8 H 0.326      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.873 0.000 0.000
y 0.000 -23.873 0.000
z 0.000 0.000 -9.724
Traceless
 xyz
x -7.074 0.000 0.000
y 0.000 -7.074 0.000
z 0.000 0.000 14.149
Polar
3z2-r228.297
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.046 0.000 0.000
y 0.000 3.046 0.000
z 0.000 0.000 9.912


<r2> (average value of r2) Å2
<r2> 82.465
(<r2>)1/2 9.081