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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: wB97X-D/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 wB97X-D/3-21G
 hartrees
Energy at 0K-186.951028
Energy at 298.15K-186.955660
HF Energy-186.951028
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/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 3678 3678 23.60      
2 A 3580 3580 0.00      
3 A 2417 2417 0.00      
4 A 1716 1716 0.00      
5 A 1204 1204 3.13      
6 A 869 869 0.00      
7 A 744 744 62.51      
8 A 586 586 0.00      
9 A 458 458 351.84      
10 A 284 284 40.59      
11 B 3678 3678 23.59      
12 B 3586 3586 21.98      
13 B 1723 1723 64.66      
14 B 1472 1472 129.85      
15 B 1204 1204 3.13      
16 B 744 744 62.53      
17 B 458 458 352.04      
18 B 284 284 40.60      

Unscaled Zero Point Vibrational Energy (zpe) 14343.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14343.8 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/3-21G
ABC
5.61800 0.12027 0.12027

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.003 0.605 -0.023
C2 -0.003 -0.605 -0.023
N3 -0.003 1.961 -0.024
N4 0.003 -1.961 -0.024
H5 -0.421 2.447 0.767
H6 0.775 2.449 -0.462
H7 0.421 -2.447 0.767
H8 -0.775 -2.449 -0.462

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.20961.35602.56562.04922.04683.18033.1820
C21.20962.56561.35603.18033.18202.04922.0468
N31.35602.56563.92161.01771.01794.49854.4984
N42.56561.35603.92164.49854.49841.01771.0179
H52.04923.18031.01774.49851.71454.96655.0608
H62.04683.18201.01794.49841.71455.06085.1376
H73.18032.04924.49851.01774.96655.06081.7145
H83.18202.04684.49841.01795.06085.13761.7145

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 179.395 C1 N3 H5 118.687
C1 N3 H6 118.429 C2 C1 N3 179.395
C2 N4 H7 118.687 C2 N4 H8 118.429
H5 N3 H6 114.761 H7 N4 H8 114.761
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.376      
2 C 0.376      
3 N -1.007      
4 N -1.007      
5 H 0.316      
6 H 0.316      
7 H 0.316      
8 H 0.316      


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 0.007 0.007
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.249 0.021 0.000
y 0.021 -9.758 0.000
z 0.000 0.000 -23.247
Traceless
 xyz
x -6.746 0.021 0.000
y 0.021 13.489 0.000
z 0.000 0.000 -6.743
Polar
3z2-r2-13.486
x2-y2-13.490
xy0.021
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.871 0.000 0.000
y 0.000 8.345 0.000
z 0.000 0.000 1.871


<r2> (average value of r2) Å2
<r2> 96.069
(<r2>)1/2 9.801

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at wB97X-D/3-21G
 hartrees
Energy at 0K-186.950992
Energy at 298.15K-186.955580
HF Energy-186.950992
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/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 3577 3577 0.00      
2 A1 2418 2418 0.00      
3 A1 1710 1710 0.00      
4 A1 869 869 0.00      
5 B1 575 575 0.00      
6 B2 3583 3583 22.77      
7 B2 1718 1718 65.30      
8 B2 1471 1471 129.80      
9 E 3675 3675 24.15      
9 E 3675 3675 24.15      
10 E 1199 1199 3.04      
10 E 1199 1199 3.04      
11 E 743 743 60.51      
11 E 743 743 60.51      
12 E 443 443 349.85      
12 E 443 443 349.85      
13 E 281 281 44.69      
13 E 281 281 44.69      

Unscaled Zero Point Vibrational Energy (zpe) 14300.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14300.7 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/3-21G
ABC
5.61554 0.12027 0.12027

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/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 1.939
N4 0.000 0.000 -1.939
H5 0.000 0.863 2.465
H6 0.000 -0.863 2.465
H7 0.863 0.000 -2.465
H8 -0.863 0.000 -2.465

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.21391.33232.54622.04882.04883.19113.1911
C21.21392.54621.33233.19113.19112.04882.0488
N31.33232.54623.87851.01061.01064.48824.4882
N42.54621.33233.87854.48824.48821.01061.0106
H52.04883.19111.01064.48821.72595.07925.0792
H62.04883.19111.01064.48821.72595.07925.0792
H73.19112.04884.48821.01065.07925.07921.7259
H83.19112.04884.48821.01065.07925.07921.7259

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 121.362
C1 N3 H6 121.362 C2 C1 N3 180.000
C2 N4 H7 121.362 C2 N4 H8 121.362
H5 N3 H6 117.276 H7 N4 H8 117.276
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.375      
2 C 0.375      
3 N -1.007      
4 N -1.007      
5 H 0.316      
6 H 0.316      
7 H 0.316      
8 H 0.316      


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 -23.247 0.000 0.000
y 0.000 -23.247 0.000
z 0.000 0.000 -9.768
Traceless
 xyz
x -6.739 0.000 0.000
y 0.000 -6.739 0.000
z 0.000 0.000 13.479
Polar
3z2-r226.958
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 1.873 0.000 0.000
y 0.000 1.873 0.000
z 0.000 0.000 8.345


<r2> (average value of r2) Å2
<r2> 96.072
(<r2>)1/2 9.802