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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: TPSSh/6-311G**

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 TPSSh/6-311G**
 hartrees
Energy at 0K-188.093912
Energy at 298.15K-188.097901
HF Energy-188.093912
Nuclear repulsion energy101.945280
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 TPSSh/6-311G**
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 3580 3580 11.70      
2 A 3499 3499 1.83      
3 A 2355 2355 0.36      
4 A 1660 1660 9.73      
5 A 1200 1200 0.03      
6 A 825 825 2.79      
7 A 551 551 142.11      
8 A 425 425 15.63      
9 A 411 411 10.35      
10 A 188 188 23.43      
11 B 3579 3579 10.95      
12 B 3503 3503 2.83      
13 B 1660 1660 21.04      
14 B 1376 1376 107.63      
15 B 1200 1200 0.08      
16 B 613 613 335.95      
17 B 413 413 16.66      
18 B 189 189 25.50      

Unscaled Zero Point Vibrational Energy (zpe) 13613.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13613.5 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 TPSSh/6-311G**
ABC
5.18170 0.11955 0.11954

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.002 0.605 0.059
C2 -0.002 -0.605 0.059
N3 -0.002 1.953 -0.087
N4 0.002 -1.953 -0.087
H5 -0.339 2.473 0.714
H6 0.851 2.349 -0.462
H7 0.339 -2.473 0.714
H8 -0.851 -2.349 -0.462

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.21061.35592.56282.00832.00863.16513.1192
C21.21062.56281.35593.16513.11922.00832.0086
N31.35592.56283.90671.01251.01274.51104.4018
N42.56281.35593.90674.51104.40181.01251.0127
H52.00833.16511.01254.51101.67804.99204.9901
H62.00863.11921.01274.40181.67804.99014.9975
H73.16512.00834.51101.01254.99204.99011.6780
H83.11922.00864.40181.01274.99014.99751.6780

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 173.818 C1 N3 H5 115.217
C1 N3 H6 115.227 C2 C1 N3 173.818
C2 N4 H7 115.217 C2 N4 H8 115.227
H5 N3 H6 111.907 H7 N4 H8 111.907
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.142      
2 C 0.142      
3 N -0.580      
4 N -0.580      
5 H 0.218      
6 H 0.220      
7 H 0.218      
8 H 0.220      


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 1.443 1.443
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.180 0.248 0.000
y 0.248 9.498 0.000
z 0.000 0.000 3.171


<r2> (average value of r2) Å2
<r2> 96.971
(<r2>)1/2 9.847

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at TPSSh/6-311G**
 hartrees
Energy at 0K-188.091552
Energy at 298.15K 
HF Energy-188.091552
Nuclear repulsion energy102.324840
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 TPSSh/6-311G**
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 3560 3560 0.00      
2 A1 2331 2331 0.00      
3 A1 1646 1646 0.00      
4 A1 846 846 0.00      
5 B1 551 551 0.00      
6 B2 3567 3567 5.50      
7 B2 1656 1656 34.74      
8 B2 1434 1434 144.02      
9 E 3657 3657 22.71      
9 E 3657 3657 22.71      
10 E 1142 1142 1.57      
10 E 1142 1142 1.57      
11 E 426 426 0.79      
11 E 426 426 0.79      
12 E 150 150 34.77      
12 E 150 150 34.77      
13 E 403i 403i 243.05      
13 E 403i 403i 243.05      

Unscaled Zero Point Vibrational Energy (zpe) 12767.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12767.8 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 TPSSh/6-311G**
ABC
5.66186 0.11999 0.11999

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-311G**

Point Group is D2d

Cartesians (Å)
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 1.942
N4 0.000 0.000 -1.942
H5 0.000 0.859 2.467
H6 0.000 -0.859 2.467
H7 0.859 0.000 -2.467
H8 -0.859 0.000 -2.467

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.21621.33372.54982.04792.04793.19293.1929
C21.21622.54981.33373.19293.19292.04792.0479
N31.33372.54983.88351.00721.00724.49174.4917
N42.54981.33373.88354.49174.49171.00721.0072
H52.04793.19291.00724.49171.71885.08155.0815
H62.04793.19291.00724.49171.71885.08155.0815
H73.19292.04794.49171.00725.08155.08151.7188
H83.19292.04794.49171.00725.08155.08151.7188

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 121.432
C1 N3 H6 121.432 C2 C1 N3 180.000
C2 N4 H7 121.432 C2 N4 H8 121.432
H5 N3 H6 117.135 H7 N4 H8 117.135
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.170      
2 C 0.170      
3 N -0.619      
4 N -0.619      
5 H 0.225      
6 H 0.225      
7 H 0.225      
8 H 0.225      


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


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.032 0.000 0.000
y 0.000 3.032 0.000
z 0.000 0.000 9.747


<r2> (average value of r2) Å2
<r2> 96.560
(<r2>)1/2 9.827