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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B3LYP/SDD

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/SDD
 hartrees
Energy at 0K-188.016846
Energy at 298.15K-188.020649
HF Energy-188.016846
Nuclear repulsion energy101.217223
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/SDD
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 3712 3569 20.54      
2 A 3592 3453 0.00      
3 A 2351 2260 0.00      
4 A 1672 1608 0.00      
5 A 1145 1101 6.23      
6 A 833 801 0.00      
7 A 535 514 0.00      
8 A 448 430 168.84      
9 A 405 389 241.38      
10 A 178 171 28.79      
11 B 3712 3569 20.48      
12 B 3598 3459 12.86      
13 B 1680 1615 58.78      
14 B 1429 1374 141.72      
15 B 1145 1101 6.19      
16 B 448 431 168.99      
17 B 405 389 242.26      
18 B 178 171 28.76      

Unscaled Zero Point Vibrational Energy (zpe) 13733.6 cm-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 13202.1 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/SDD
ABC
5.60744 0.11712 0.11712

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/SDD

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.009 0.613 -0.007
C2 -0.009 -0.613 -0.007
N3 -0.009 1.985 -0.034
N4 0.009 -1.985 -0.034
H5 -0.423 2.482 0.752
H6 0.770 2.471 -0.473
H7 0.423 -2.482 0.752
H8 -0.770 -2.471 -0.473

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.22581.37252.59792.06292.06103.21323.2141
C21.22582.59791.37253.21323.21412.06292.0610
N31.37252.59793.96991.01741.01754.55584.5413
N42.59791.37253.96994.55584.54131.01741.0175
H52.06293.21321.01744.55581.70965.03545.1135
H62.06103.21411.01754.54131.70965.11355.1754
H73.21322.06294.55581.01745.03545.11351.7096
H83.21412.06104.54131.01755.11355.17541.7096

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 178.112 C1 N3 H5 118.599
C1 N3 H6 118.410 C2 C1 N3 178.112
C2 N4 H7 118.599 C2 N4 H8 118.410
H5 N3 H6 114.313 H7 N4 H8 114.313
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.015      
2 C 0.015      
3 N -0.636      
4 N -0.636      
5 H 0.311      
6 H 0.310      
7 H 0.311      
8 H 0.310      


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 -0.008 0.008
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.996 -0.022 0.000
y -0.022 -10.460 0.000
z 0.000 0.000 -23.985
Traceless
 xyz
x -6.773 -0.022 0.000
y -0.022 13.531 0.000
z 0.000 0.000 -6.757
Polar
3z2-r2-13.515
x2-y2-13.536
xy-0.022
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.616 -0.000 0.000
y -0.000 9.378 0.000
z 0.000 0.000 2.617


<r2> (average value of r2) Å2
<r2> 98.675
(<r2>)1/2 9.934

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at B3LYP/SDD
 hartrees
Energy at 0K-188.016836
Energy at 298.15K-188.020621
HF Energy-188.016836
Nuclear repulsion energy101.218125
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/SDD
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 3594 3455 0.00      
2 A1 2350 2259 0.00      
3 A1 1671 1607 0.00      
4 A1 833 801 0.00      
5 B1 530 509 0.00      
6 B2 3600 3460 12.93      
7 B2 1679 1614 58.80      
8 B2 1429 1374 141.79      
9 E 3714 3570 20.60      
9 E 3714 3570 20.60      
10 E 1144 1100 6.16      
10 E 1144 1100 6.16      
11 E 447 430 154.78      
11 E 447 430 154.78      
12 E 402 386 255.87      
12 E 402 386 255.87      
13 E 176 169 29.03      
13 E 176 169 29.03      

Unscaled Zero Point Vibrational Energy (zpe) 13726.2 cm-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 13195.0 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/SDD
ABC
5.60607 0.11712 0.11712

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/SDD

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 1.967
N4 0.000 0.000 -1.967
H5 0.000 0.864 2.492
H6 0.000 -0.864 2.492
H7 0.864 0.000 -2.492
H8 -0.864 0.000 -2.492

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.22991.35182.58172.06592.06593.22433.2243
C21.22992.58171.35183.22433.22432.06592.0659
N31.35182.58173.93351.01061.01064.54124.5412
N42.58171.35183.93354.54124.54121.01061.0106
H52.06593.22431.01064.54121.72735.13075.1307
H62.06593.22431.01064.54121.72735.13075.1307
H73.22432.06594.54121.01065.13075.13071.7273
H83.22432.06594.54121.01065.13075.13071.7273

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 121.287
C1 N3 H6 121.287 C2 C1 N3 180.000
C2 N4 H7 121.287 C2 N4 H8 121.287
H5 N3 H6 117.426 H7 N4 H8 117.426
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.015      
2 C 0.015      
3 N -0.636      
4 N -0.636      
5 H 0.311      
6 H 0.311      
7 H 0.311      
8 H 0.311      


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 -23.990 0.000 0.000
y 0.000 -23.990 0.000
z 0.000 0.000 -10.466
Traceless
 xyz
x -6.762 0.000 0.000
y 0.000 -6.762 0.000
z 0.000 0.000 13.524
Polar
3z2-r227.047
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 2.616 0.000 0.000
y 0.000 2.616 0.000
z 0.000 0.000 9.377


<r2> (average value of r2) Å2
<r2> 98.674
(<r2>)1/2 9.933