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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B1B95/6-31G(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 B1B95/6-31G(2df,p)
 hartrees
Energy at 0K-187.970612
Energy at 298.15K-187.974748
HF Energy-187.970612
Nuclear repulsion energy102.445917
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 B1B95/6-31G(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 3666 3511 19.88      
2 A 3577 3426 2.68      
3 A 2415 2313 0.10      
4 A 1651 1581 8.15      
5 A 1194 1143 0.01      
6 A 843 808 2.23      
7 A 552 529 120.74      
8 A 449 430 14.90      
9 A 417 400 17.03      
10 A 218 209 20.26      
11 B 3665 3510 18.98      
12 B 3580 3429 7.54      
13 B 1652 1582 23.76      
14 B 1402 1343 108.63      
15 B 1194 1143 0.03      
16 B 609 584 305.72      
17 B 455 436 28.33      
18 B 219 210 21.61      

Unscaled Zero Point Vibrational Energy (zpe) 13879.7 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 13292.6 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 B1B95/6-31G(2df,p)
ABC
5.24982 0.12069 0.12068

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.002 0.602 0.052
C2 -0.002 -0.602 0.052
N3 -0.002 1.945 -0.083
N4 0.002 -1.945 -0.083
H5 -0.333 2.453 0.721
H6 0.850 2.340 -0.448
H7 0.333 -2.453 0.721
H8 -0.850 -2.340 -0.448

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.20501.34952.55131.99681.99723.14593.1043
C21.20502.55131.34953.14593.10431.99681.9972
N31.34952.55133.89041.00761.00794.48424.3838
N42.55131.34953.89044.48424.38381.00761.0079
H51.99683.14591.00764.48421.66764.95204.9613
H61.99723.10431.00794.38381.66764.96134.9801
H73.14591.99684.48421.00764.95204.96131.6676
H83.10431.99724.38381.00794.96134.98011.6676

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 174.246 C1 N3 H5 115.026
C1 N3 H6 115.057 C2 C1 N3 174.246
C2 N4 H7 115.026 C2 N4 H8 115.057
H5 N3 H6 111.661 H7 N4 H8 111.661
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.124      
2 C 0.124      
3 N -0.659      
4 N -0.659      
5 H 0.267      
6 H 0.268      
7 H 0.267      
8 H 0.268      


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 1.386 1.386
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.928 3.901 0.000
y 3.901 -13.334 0.000
z 0.000 0.000 -23.050
Traceless
 xyz
x -4.736 3.901 0.000
y 3.901 9.655 0.000
z 0.000 0.000 -4.919
Polar
3z2-r2-9.838
x2-y2-9.594
xy3.901
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.190 0.251 0.000
y 0.251 9.068 0.000
z 0.000 0.000 3.186


<r2> (average value of r2) Å2
<r2> 95.951
(<r2>)1/2 9.795

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at B1B95/6-31G(2df,p)
 hartrees
Energy at 0K-187.968354
Energy at 298.15K 
HF Energy-187.968354
Nuclear repulsion energy102.817919
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 B1B95/6-31G(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 3635 3481 0.00      
2 A1 2392 2290 0.00      
3 A1 1640 1571 0.00      
4 A1 864 828 0.00      
5 B1 541 518 0.00      
6 B2 3641 3487 19.60      
7 B2 1651 1581 43.54      
8 B2 1456 1394 138.33      
9 E 3740 3582 31.03      
9 E 3740 3582 31.03      
10 E 1138 1090 1.06      
10 E 1138 1090 1.06      
11 E 468 448 0.02      
11 E 468 448 0.02      
12 E 193 185 29.48      
12 E 193 185 29.48      
13 E 398i 381i 223.57      
13 E 398i 381i 223.57      

Unscaled Zero Point Vibrational Energy (zpe) 13051.5 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 12499.4 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 B1B95/6-31G(2df,p)
ABC
5.73527 0.12112 0.12112

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.605
C2 0.000 0.000 -0.605
N3 0.000 0.000 1.933
N4 0.000 0.000 -1.933
H5 0.000 0.854 2.457
H6 0.000 -0.854 2.457
H7 0.854 0.000 -2.457
H8 -0.854 0.000 -2.457

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.20981.32772.53752.03912.03913.17833.1783
C21.20982.53751.32773.17833.17832.03912.0391
N31.32772.53753.86521.00181.00184.47154.4715
N42.53751.32773.86524.47154.47151.00181.0018
H52.03913.17831.00184.47151.70785.05945.0594
H62.03913.17831.00184.47151.70785.05945.0594
H73.17832.03914.47151.00185.05945.05941.7078
H83.17832.03914.47151.00185.05945.05941.7078

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 121.535
C1 N3 H6 121.535 C2 C1 N3 180.000
C2 N4 H7 121.535 C2 N4 H8 121.535
H5 N3 H6 116.930 H7 N4 H8 116.930
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.143      
2 C 0.143      
3 N -0.679      
4 N -0.679      
5 H 0.268      
6 H 0.268      
7 H 0.268      
8 H 0.268      


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 -23.132 0.000 0.000
y 0.000 -23.132 0.000
z 0.000 0.000 -10.516
Traceless
 xyz
x -6.308 0.000 0.000
y 0.000 -6.308 0.000
z 0.000 0.000 12.617
Polar
3z2-r225.234
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 3.100 0.000 0.000
y 0.000 3.100 0.000
z 0.000 0.000 9.317


<r2> (average value of r2) Å2
<r2> 95.558
(<r2>)1/2 9.775