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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

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

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 HF/6-31G(2df,p)
 hartrees
Energy at 0K-186.902020
Energy at 298.15K-186.906490
HF Energy-186.902020
Nuclear repulsion energy102.905394
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 HF/6-31G(2df,p)
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 3869 3503 28.57      
2 A 3775 3418 4.71      
3 A 2558 2317 0.00      
4 A 1790 1621 11.25      
5 A 1310 1186 0.29      
6 A 869 787 8.10      
7 A 676 613 125.37      
8 A 519 470 10.59      
9 A 379 343 25.84      
10 A 255 231 19.81      
11 B 3869 3503 27.82      
12 B 3775 3419 24.42      
13 B 1790 1621 36.44      
14 B 1413 1279 96.83      
15 B 1310 1186 0.28      
16 B 730 661 332.32      
17 B 524 474 36.34      
18 B 255 231 21.01      

Unscaled Zero Point Vibrational Energy (zpe) 14832.8 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 13431.1 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 HF/6-31G(2df,p)
ABC
5.27868 0.12155 0.12153

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.001 0.592 0.042
C2 -0.001 -0.592 0.042
N3 -0.001 1.939 -0.079
N4 0.001 -1.939 -0.079
H5 -0.324 2.425 0.728
H6 0.849 2.324 -0.425
H7 0.324 -2.425 0.728
H8 -0.849 -2.324 -0.425

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.18351.35312.53401.98391.98413.11023.0727
C21.18352.53401.35313.11023.07271.98391.9841
N31.35312.53403.87880.99530.99544.45004.3604
N42.53401.35313.87884.45004.36040.99530.9954
H51.98393.11020.99534.45001.64774.89244.9144
H61.98413.07270.99544.36041.64774.91444.9481
H73.11021.98394.45000.99534.89244.91441.6477
H83.07271.98414.36040.99544.91444.94811.6477

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 174.860 C1 N3 H5 114.440
C1 N3 H6 114.447 C2 C1 N3 174.860
C2 N4 H7 114.440 C2 N4 H8 114.447
H5 N3 H6 111.728 H7 N4 H8 111.728
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.112      
2 C 0.112      
3 N -0.696      
4 N -0.696      
5 H 0.291      
6 H 0.293      
7 H 0.291      
8 H 0.293      


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 1.589 1.589
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.148 4.396 0.000
y 4.396 -14.651 0.000
z 0.000 0.000 -23.272
Traceless
 xyz
x -4.186 4.396 0.000
y 4.396 8.559 0.000
z 0.000 0.000 -4.373
Polar
3z2-r2-8.746
x2-y2-8.497
xy4.396
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.105 0.229 0.000
y 0.229 7.935 0.000
z 0.000 0.000 3.104


<r2> (average value of r2) Å2
<r2> 95.559
(<r2>)1/2 9.775

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at HF/6-31G(2df,p)
 hartrees
Energy at 0K-186.898268
Energy at 298.15K 
HF Energy-186.898268
Nuclear repulsion energy103.362152
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 HF/6-31G(2df,p)
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 3848 3484 0.00      
2 A1 2507 2270 0.00      
3 A1 1778 1610 0.00      
4 A1 890 806 0.00      
5 B1 527 478 0.00      
6 B2 3850 3487 58.75      
7 B2 1785 1617 57.45      
8 B2 1473 1334 165.24      
9 E 3970 3595 50.59      
9 E 3970 3595 50.59      
10 E 1241 1124 0.24      
10 E 1241 1124 0.24      
11 E 542 491 2.10      
11 E 542 491 2.10      
12 E 236 213 27.53      
12 E 236 213 27.53      
13 E 487i 441i 267.35      
13 E 487i 441i 267.35      

Unscaled Zero Point Vibrational Energy (zpe) 13831.4 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 12524.3 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 HF/6-31G(2df,p)
ABC
5.82001 0.12218 0.12218

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.595
C2 0.000 0.000 -0.595
N3 0.000 0.000 1.928
N4 0.000 0.000 -1.928
H5 0.000 0.848 2.437
H6 0.000 -0.848 2.437
H7 0.848 0.000 -2.437
H8 -0.848 0.000 -2.437

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.18931.33332.52262.02812.02813.14813.1481
C21.18932.52261.33333.14813.14812.02812.0281
N31.33332.52263.85590.98880.98884.44664.4466
N42.52261.33333.85594.44664.44660.98880.9888
H52.02813.14810.98884.44661.69535.01955.0195
H62.02813.14810.98884.44661.69535.01955.0195
H73.14812.02814.44660.98885.01955.01951.6953
H83.14812.02814.44660.98885.01955.01951.6953

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 120.995
C1 N3 H6 120.995 C2 C1 N3 180.000
C2 N4 H7 120.995 C2 N4 H8 120.995
H5 N3 H6 118.010 H7 N4 H8 118.010
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.124      
2 C 0.124      
3 N -0.718      
4 N -0.718      
5 H 0.297      
6 H 0.297      
7 H 0.297      
8 H 0.297      


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 -23.399 0.000 0.000
y 0.000 -23.399 0.000
z 0.000 0.000 -11.258
Traceless
 xyz
x -6.070 0.000 0.000
y 0.000 -6.070 0.000
z 0.000 0.000 12.141
Polar
3z2-r224.282
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 3.011 0.000 0.000
y 0.000 3.011 0.000
z 0.000 0.000 8.145


<r2> (average value of r2) Å2
<r2> 95.000
(<r2>)1/2 9.747