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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: wB97X-D/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 wB97X-D/6-31G(2df,p)
 hartrees
Energy at 0K-187.987230
Energy at 298.15K-187.991377
HF Energy-187.987230
Nuclear repulsion energy 
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 wB97X-D/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 3681 3681 22.44      
2 A 3589 3589 3.35      
3 A 2428 2428 0.07      
4 A 1657 1657 9.00      
5 A 1203 1203 0.00      
6 A 840 840 2.92      
7 A 567 567 125.02      
8 A 454 454 14.56      
9 A 406 406 18.00      
10 A 217 217 20.48      
11 B 3681 3681 21.79      
12 B 3591 3591 11.47      
13 B 1658 1658 28.95      
14 B 1390 1390 107.19      
15 B 1203 1203 0.02      
16 B 621 621 315.24      
17 B 459 459 31.39      
18 B 218 218 21.44      

Unscaled Zero Point Vibrational Energy (zpe) 13930.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13930.8 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 wB97X-D/6-31G(2df,p)
ABC
5.20799 0.12017 0.12016

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.003 0.602 0.043
C2 -0.003 -0.602 0.043
N3 -0.003 1.951 -0.078
N4 0.003 -1.951 -0.078
H5 -0.338 2.452 0.731
H6 0.848 2.351 -0.444
H7 0.338 -2.452 0.731
H8 -0.848 -2.351 -0.444

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.20431.35432.55602.00312.00323.14893.1122
C21.20432.55601.35433.14893.11222.00312.0032
N31.35432.55603.90201.00911.00934.49004.4000
N42.55601.35433.90204.49004.40001.00911.0093
H52.00313.14891.00914.49001.67294.95134.9716
H62.00323.11221.00934.40001.67294.97164.9997
H73.14892.00314.49001.00914.95134.97161.6729
H83.11222.00324.40001.00934.97164.99971.6729

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 174.829 C1 N3 H5 115.107
C1 N3 H6 115.110 C2 C1 N3 174.829
C2 N4 H7 115.107 C2 N4 H8 115.110
H5 N3 H6 111.956 H7 N4 H8 111.956
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.113      
2 C 0.113      
3 N -0.671      
4 N -0.671      
5 H 0.278      
6 H 0.280      
7 H 0.278      
8 H 0.280      


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 1.441 1.441
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.940 4.056 0.000
y 4.056 -13.476 0.000
z 0.000 0.000 -23.066
Traceless
 xyz
x -4.668 4.056 0.000
y 4.056 9.527 0.000
z 0.000 0.000 -4.858
Polar
3z2-r2-9.717
x2-y2-9.463
xy4.056
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.181 0.235 0.000
y 0.235 8.886 0.000
z 0.000 0.000 3.179


<r2> (average value of r2) Å2
<r2> 96.313
(<r2>)1/2 9.814

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at wB97X-D/6-31G(2df,p)
 hartrees
Energy at 0K-187.984840
Energy at 298.15K 
HF Energy-187.984840
Nuclear repulsion energy 
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 wB97X-D/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 3649 3649 0.00      
2 A1 2402 2402 0.00      
3 A1 1643 1643 0.00      
4 A1 861 861 0.00      
5 B1 537 537 0.00      
6 B2 3655 3655 28.87      
7 B2 1653 1653 51.62      
8 B2 1443 1443 143.02      
9 E 3760 3760 35.87      
9 E 3760 3760 35.87      
10 E 1143 1143 0.91      
10 E 1143 1143 0.91      
11 E 474 474 0.11      
11 E 474 474 0.11      
12 E 193 193 29.87      
12 E 193 193 29.87      
13 E 397i 397i 234.51      
13 E 397i 397i 234.51      

Unscaled Zero Point Vibrational Energy (zpe) 13094.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13094.4 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 wB97X-D/6-31G(2df,p)
ABC
5.69763 0.12064 0.12064

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.604
C2 0.000 0.000 -0.604
N3 0.000 0.000 1.937
N4 0.000 0.000 -1.937
H5 0.000 0.857 2.459
H6 0.000 -0.857 2.459
H7 0.857 0.000 -2.459
H8 -0.857 0.000 -2.459

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.20871.33312.54172.04272.04273.18063.1806
C21.20872.54171.33313.18063.18062.04272.0427
N31.33312.54173.87481.00281.00284.47884.4788
N42.54171.33313.87484.47884.47881.00281.0028
H52.04273.18061.00284.47881.71345.06445.0644
H62.04273.18061.00284.47881.71345.06445.0644
H73.18062.04274.47881.00285.06445.06441.7134
H83.18062.04274.47881.00285.06445.06441.7134

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 121.319
C1 N3 H6 121.319 C2 C1 N3 180.000
C2 N4 H7 121.319 C2 N4 H8 121.319
H5 N3 H6 117.361 H7 N4 H8 117.361
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.129      
2 C 0.129      
3 N -0.690      
4 N -0.690      
5 H 0.281      
6 H 0.281      
7 H 0.281      
8 H 0.281      


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 -23.159 0.000 0.000
y 0.000 -23.159 0.000
z 0.000 0.000 -10.508
Traceless
 xyz
x -6.325 0.000 0.000
y 0.000 -6.325 0.000
z 0.000 0.000 12.651
Polar
3z2-r225.301
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 3.088 0.000 0.000
y 0.000 3.088 0.000
z 0.000 0.000 9.117


<r2> (average value of r2) Å2
<r2> 95.880
(<r2>)1/2 9.792