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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B97D3/STO-3G

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 B97D3/STO-3G
 hartrees
Energy at 0K-185.528515
Energy at 298.15K-185.532003
HF Energy-185.528515
Nuclear repulsion energy98.743106
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 B97D3/STO-3G
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 3562 3562 2.34      
2 A 3382 3382 4.23      
3 A 2505 2505 0.23      
4 A 1780 1780 5.95      
5 A 1301 1301 0.64      
6 A 869 869 20.80      
7 A 628 628 28.02      
8 A 339 339 2.31      
9 A 278 278 47.40      
10 A 172 172 1.04      
11 B 3560 3560 2.40      
12 B 3385 3385 12.25      
13 B 1773 1773 11.78      
14 B 1338 1338 4.82      
15 B 1300 1300 1.04      
16 B 772 772 269.42      
17 B 338 338 15.94      
18 B 184 184 9.43      

Unscaled Zero Point Vibrational Energy (zpe) 13732.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13732.6 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 B97D3/STO-3G
ABC
4.35282 0.11334 0.11328

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/STO-3G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.008 0.613 0.014
C2 -0.008 -0.613 0.014
N3 -0.008 1.999 -0.063
N4 0.008 -1.999 -0.063
H5 -0.351 2.503 0.797
H6 0.867 2.450 -0.440
H7 0.351 -2.503 0.797
H8 -0.867 -2.450 -0.440

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.22561.38832.61272.07802.07833.23153.2175
C21.22562.61271.38833.23153.21752.07802.0783
N31.38832.61273.99771.05441.05454.59774.5467
N42.61271.38833.99774.59774.54671.05441.0545
H52.07803.23151.05444.59771.73715.05595.1317
H62.07833.21751.05454.54671.73715.13175.1979
H73.23152.07804.59771.05445.05595.13171.7371
H83.21752.07834.54671.05455.13175.19791.7371

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 176.541 C1 N3 H5 115.904
C1 N3 H6 115.923 C2 C1 N3 176.541
C2 N4 H7 115.904 C2 N4 H8 115.923
H5 N3 H6 110.914 H7 N4 H8 110.914
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.028      
2 C -0.028      
3 N -0.345      
4 N -0.345      
5 H 0.185      
6 H 0.188      
7 H 0.185      
8 H 0.188      


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 2.090 2.090
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.645 5.735 0.000
y 5.735 -16.203 0.000
z 0.000 0.000 -21.351
Traceless
 xyz
x -1.868 5.735 0.000
y 5.735 4.795 0.000
z 0.000 0.000 -2.926
Polar
3z2-r2-5.852
x2-y2-4.442
xy5.735
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.430 0.790 0.000
y 0.790 6.631 0.000
z 0.000 0.000 1.373


<r2> (average value of r2) Å2
<r2> 100.808
(<r2>)1/2 10.040

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at B97D3/STO-3G
 hartrees
Energy at 0K-185.519720
Energy at 298.15K 
HF Energy-185.519720
Nuclear repulsion energy100.319811
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 B97D3/STO-3G
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 3570 3570 0.00      
2 A1 2500 2500 0.00      
3 A1 1713 1713 0.00      
4 A1 851 851 0.00      
5 B1 569 569 0.00      
6 B2 3589 3589 3.50      
7 B2 1730 1730 1.76      
8 B2 1487 1487 48.53      
9 E 3748 3748 1.35      
9 E 3748 3748 1.35      
10 E 1159 1159 1.69      
10 E 1159 1159 1.69      
11 E 373 373 0.18      
11 E 373 373 0.18      
12 E 113 113 18.22      
12 E 113 113 18.22      
13 E 464i 464i 270.42      
13 E 464i 464i 270.42      

Unscaled Zero Point Vibrational Energy (zpe) 12934.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12934.3 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 B97D3/STO-3G
ABC
5.36864 0.11590 0.11590

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/STO-3G

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.613
C2 0.000 0.000 -0.613
N3 0.000 0.000 1.973
N4 0.000 0.000 -1.973
H5 0.000 0.883 2.529
H6 0.000 -0.883 2.529
H7 0.883 0.000 -2.529
H8 -0.883 0.000 -2.529

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.22611.36042.58652.10972.10973.26393.2639
C21.22612.58651.36043.26393.26392.10972.1097
N31.36042.58653.94691.04301.04304.58844.5884
N42.58651.36043.94694.58844.58841.04301.0430
H52.10973.26391.04304.58841.76515.21025.2102
H62.10973.26391.04304.58841.76515.21025.2102
H73.26392.10974.58841.04305.21025.21021.7651
H83.26392.10974.58841.04305.21025.21021.7651

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 122.201
C1 N3 H6 122.201 C2 C1 N3 180.000
C2 N4 H7 122.201 C2 N4 H8 122.201
H5 N3 H6 115.599 H7 N4 H8 115.599
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.024      
2 C -0.024      
3 N -0.375      
4 N -0.375      
5 H 0.200      
6 H 0.200      
7 H 0.200      
8 H 0.200      


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 -21.335 0.000 0.000
y 0.000 -21.335 0.000
z 0.000 0.000 -9.776
Traceless
 xyz
x -5.780 0.000 0.000
y 0.000 -5.780 0.000
z 0.000 0.000 11.559
Polar
3z2-r223.118
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 1.070 0.000 0.000
y 0.000 1.070 0.000
z 0.000 0.000 7.036


<r2> (average value of r2) Å2
<r2> 98.657
(<r2>)1/2 9.933