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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: BLYP/3-21G

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 BLYP/3-21G
 hartrees
Energy at 0K-186.940760
Energy at 298.15K-186.945098
HF Energy-186.940760
Nuclear repulsion energy101.491059
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 BLYP/3-21G
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 3423 3404 1.91      
2 A 3352 3334 0.00      
3 A 2303 2290 0.00      
4 A 1659 1650 0.00      
5 A 1157 1151 2.76      
6 A 836 832 0.00      
7 A 706 702 33.94      
8 A 589 586 0.00      
9 A 354 352 306.45      
10 A 269 267 39.10      
11 B 3423 3404 1.91      
12 B 3363 3344 3.60      
13 B 1670 1661 11.94      
14 B 1431 1423 94.06      
15 B 1157 1151 2.76      
16 B 706 702 33.94      
17 B 354 352 306.36      
18 B 269 267 39.09      

Unscaled Zero Point Vibrational Energy (zpe) 13509.2 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 13434.9 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 BLYP/3-21G
ABC
5.53441 0.11834 0.11834

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.004 0.612 -0.014
C2 -0.004 -0.612 -0.014
N3 -0.004 1.977 -0.033
N4 0.004 -1.977 -0.033
H5 -0.404 2.476 0.773
H6 0.797 2.463 -0.459
H7 0.404 -2.476 0.773
H8 -0.797 -2.463 -0.459

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.22351.36522.58862.06402.06223.21123.2081
C21.22352.58861.36523.21123.20812.06402.0622
N31.36522.58863.95351.02881.02924.54334.5298
N42.58861.36523.95354.54334.52981.02881.0292
H52.06403.21121.02884.54331.72045.01725.1049
H62.06223.20811.02924.52981.72045.10495.1770
H73.21122.06404.54331.02885.01725.10491.7204
H83.20812.06224.52981.02925.10495.17701.7204

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 178.914 C1 N3 H5 118.447
C1 N3 H6 118.248 C2 C1 N3 178.914
C2 N4 H7 118.447 C2 N4 H8 118.248
H5 N3 H6 113.427 H7 N4 H8 113.427
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.355      
2 C 0.355      
3 N -0.902      
4 N -0.902      
5 H 0.274      
6 H 0.274      
7 H 0.274      
8 H 0.274      


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 -23.361 0.001 0.000
y 0.001 -9.861 0.000
z 0.000 0.000 -23.362
Traceless
 xyz
x -6.750 0.001 0.000
y 0.001 13.501 0.000
z 0.000 0.000 -6.751
Polar
3z2-r2-13.503
x2-y2-13.500
xy0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.993 0.000 0.000
y 0.000 9.409 0.000
z 0.000 0.000 1.993


<r2> (average value of r2) Å2
<r2> 97.612
(<r2>)1/2 9.880

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at BLYP/3-21G
 hartrees
Energy at 0K-186.940745
Energy at 298.15K-186.945076
HF Energy-186.940745
Nuclear repulsion energy101.493581
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 BLYP/3-21G
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 3351 3333 0.00      
2 A1 2303 2290 0.00      
3 A1 1659 1650 0.00      
4 A1 836 832 0.00      
5 B1 588 585 0.00      
6 B2 3362 3344 3.60      
7 B2 1670 1661 11.94      
8 B2 1431 1423 94.06      
9 E 3422 3403 1.92      
9 E 3422 3403 1.92      
10 E 1157 1151 2.74      
10 E 1157 1151 2.74      
11 E 706 702 34.05      
11 E 706 702 34.05      
12 E 352 350 305.20      
12 E 352 350 305.20      
13 E 267 266 40.22      
13 E 267 266 40.22      

Unscaled Zero Point Vibrational Energy (zpe) 13504.5 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 13430.2 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 BLYP/3-21G
ABC
5.53161 0.11835 0.11835

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.615
C2 0.000 0.000 -0.615
N3 0.000 0.000 1.952
N4 0.000 0.000 -1.952
H5 0.000 0.869 2.495
H6 0.000 -0.869 2.495
H7 0.869 0.000 -2.495
H8 -0.869 0.000 -2.495

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.22951.33772.56712.07152.07153.22893.2289
C21.22952.56711.33773.22893.22892.07152.0715
N31.33772.56713.90481.02481.02484.53154.5315
N42.56711.33773.90484.53154.53151.02481.0248
H52.07153.22891.02484.53151.73895.13905.1390
H62.07153.22891.02484.53151.73895.13905.1390
H73.22892.07154.53151.02485.13905.13901.7389
H83.22892.07154.53151.02485.13905.13901.7389

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 121.961
C1 N3 H6 121.961 C2 C1 N3 180.000
C2 N4 H7 121.961 C2 N4 H8 121.961
H5 N3 H6 116.077 H7 N4 H8 116.077
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.355      
2 C 0.355      
3 N -0.902      
4 N -0.902      
5 H 0.274      
6 H 0.274      
7 H 0.274      
8 H 0.274      


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 -23.360 0.000 0.000
y 0.000 -23.360 0.000
z 0.000 0.000 -9.868
Traceless
 xyz
x -6.746 0.000 0.000
y 0.000 -6.746 0.000
z 0.000 0.000 13.492
Polar
3z2-r226.984
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 1.993 0.000 0.000
y 0.000 1.993 0.000
z 0.000 0.000 9.406


<r2> (average value of r2) Å2
<r2> 97.604
(<r2>)1/2 9.879