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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B1B95/3-21G

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 B1B95/3-21G
 hartrees
Energy at 0K-186.924829
Energy at 298.15K-186.929412
HF Energy-186.924829
Nuclear repulsion energy102.534312
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 B1B95/3-21G
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 3634 3477 17.65      
2 A 3540 3387 0.00      
3 A 2410 2306 0.00      
4 A 1707 1633 0.00      
5 A 1195 1144 3.26      
6 A 871 833 0.00      
7 A 741 709 53.63      
8 A 584 558 0.00      
9 A 433 414 338.97      
10 A 284 272 44.09      
11 B 3634 3477 17.65      
12 B 3547 3394 10.23      
13 B 1716 1642 48.81      
14 B 1480 1416 123.36      
15 B 1195 1144 3.26      
16 B 741 709 53.63      
17 B 433 414 338.97      
18 B 284 272 44.09      

Unscaled Zero Point Vibrational Energy (zpe) 14215.0 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 13599.5 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 B1B95/3-21G
ABC
5.63898 0.12070 0.12070

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.002 0.605 -0.013
C2 -0.002 -0.605 -0.013
N3 -0.002 1.957 -0.030
N4 0.002 -1.957 -0.030
H5 -0.415 2.453 0.757
H6 0.780 2.438 -0.468
H7 0.415 -2.453 0.757
H8 -0.780 -2.438 -0.468

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.20991.35232.56212.04532.04313.18053.1752
C21.20992.56211.35233.18053.17522.04532.0431
N31.35232.56213.91431.01761.01794.49944.4854
N42.56211.35233.91434.49944.48541.01761.0179
H52.04533.18051.01764.49941.71164.97615.0559
H62.04313.17521.01794.48541.71165.05595.1206
H73.18052.04534.49941.01764.97615.05591.7116
H83.17522.04314.48541.01795.05595.12061.7116

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 179.180 C1 N3 H5 118.631
C1 N3 H6 118.398 C2 C1 N3 179.180
C2 N4 H7 118.631 C2 N4 H8 118.398
H5 N3 H6 114.465 H7 N4 H8 114.465
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.381      
2 C 0.381      
3 N -1.001      
4 N -1.001      
5 H 0.310      
6 H 0.310      
7 H 0.310      
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 0.003 0.003
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.276 0.007 0.000
y 0.007 -9.834 0.000
z 0.000 0.000 -23.276
Traceless
 xyz
x -6.721 0.007 0.000
y 0.007 13.442 0.000
z 0.000 0.000 -6.721
Polar
3z2-r2-13.442
x2-y2-13.442
xy0.007
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.908 0.001 0.000
y 0.001 8.616 0.000
z 0.000 0.000 1.908


<r2> (average value of r2) Å2
<r2> 95.832
(<r2>)1/2 9.789

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at B1B95/3-21G
 hartrees
Energy at 0K-186.924819
Energy at 298.15K-186.929406
HF Energy-186.924819
Nuclear repulsion energy102.525941
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 B1B95/3-21G
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 3540 3387 0.00      
2 A1 2410 2305 0.00      
3 A1 1707 1633 0.00      
4 A1 870 833 0.00      
5 B1 584 559 0.00      
6 B2 3548 3394 10.29      
7 B2 1716 1641 48.72      
8 B2 1479 1415 123.47      
9 E 3634 3477 17.66      
9 E 3634 3477 17.66      
10 E 1195 1143 3.24      
10 E 1195 1143 3.24      
11 E 741 709 54.04      
11 E 741 709 54.04      
12 E 436 417 339.65      
12 E 436 417 339.65      
13 E 284 271 43.04      
13 E 284 271 43.04      

Unscaled Zero Point Vibrational Energy (zpe) 14215.9 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 13600.3 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 B1B95/3-21G
ABC
5.63973 0.12068 0.12068

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.607
C2 0.000 0.000 -0.607
N3 0.000 0.000 1.935
N4 0.000 0.000 -1.935
H5 0.000 0.861 2.465
H6 0.000 -0.861 2.465
H7 0.861 0.000 -2.465
H8 -0.861 0.000 -2.465

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.21461.32772.54222.04742.04743.19043.1904
C21.21462.54221.32773.19043.19042.04742.0474
N31.32772.54223.86991.01101.01104.48324.4832
N42.54221.32773.86994.48324.48321.01101.0110
H52.04743.19041.01104.48321.72225.07775.0777
H62.04743.19041.01104.48321.72225.07775.0777
H73.19042.04744.48321.01105.07775.07771.7222
H83.19042.04744.48321.01105.07775.07771.7222

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 121.602
C1 N3 H6 121.602 C2 C1 N3 180.000
C2 N4 H7 121.602 C2 N4 H8 121.602
H5 N3 H6 116.795 H7 N4 H8 116.795
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.381      
2 C 0.381      
3 N -1.001      
4 N -1.001      
5 H 0.310      
6 H 0.310      
7 H 0.310      
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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.277 0.000 0.000
y 0.000 -23.277 0.000
z 0.000 0.000 -9.831
Traceless
 xyz
x -6.723 0.000 0.000
y 0.000 -6.723 0.000
z 0.000 0.000 13.446
Polar
3z2-r226.892
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 1.908 0.000 0.000
y 0.000 1.908 0.000
z 0.000 0.000 8.617


<r2> (average value of r2) Å2
<r2> 95.848
(<r2>)1/2 9.790