return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: wB97X-D/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 wB97X-D/STO-3G
 hartrees
Energy at 0K-185.558015
Energy at 298.15K-185.561776
HF Energy-185.558015
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/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 3780 3780 0.02      
2 A 3601 3601 0.71      
3 A 2634 2634 0.20      
4 A 1820 1820 7.32      
5 A 1328 1328 0.48      
6 A 870 870 20.61      
7 A 623 623 62.13      
8 A 409 409 0.11      
9 A 283 283 47.13      
10 A 225 225 3.53      
11 B 3779 3779 0.02      
12 B 3604 3604 0.44      
13 B 1816 1816 6.70      
14 B 1388 1388 11.93      
15 B 1328 1328 0.60      
16 B 730 730 321.19      
17 B 413 413 19.35      
18 B 227 227 10.77      

Unscaled Zero Point Vibrational Energy (zpe) 14428.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14428.0 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 wB97X-D/STO-3G
ABC
4.55917 0.11516 0.11509

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.008 0.604 0.008
C2 -0.008 -0.604 0.008
N3 -0.008 1.990 -0.058
N4 0.008 -1.990 -0.058
H5 -0.357 2.487 0.796
H6 0.857 2.442 -0.439
H7 0.357 -2.487 0.796
H8 -0.857 -2.442 -0.439

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.20881.38762.59552.07312.07273.20893.1980
C21.20882.59551.38763.20893.19802.07312.0727
N31.38762.59553.98061.04781.04784.57234.5286
N42.59551.38763.98064.57234.52861.04781.0478
H52.07313.20891.04784.57231.73285.02425.1054
H62.07273.19801.04784.52861.73285.10545.1755
H73.20892.07314.57231.04785.02425.10541.7328
H83.19802.07274.52861.04785.10545.17551.7328

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 176.908 C1 N3 H5 115.998
C1 N3 H6 115.959 C2 C1 N3 176.908
C2 N4 H7 115.998 C2 N4 H8 115.959
H5 N3 H6 111.564 H7 N4 H8 111.564
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.016      
2 C -0.016      
3 N -0.370      
4 N -0.370      
5 H 0.192      
6 H 0.194      
7 H 0.192      
8 H 0.194      


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 2.078 2.078
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.781 5.553 0.000
y 5.553 -16.107 0.000
z 0.000 0.000 -21.235
Traceless
 xyz
x -2.110 5.553 0.000
y 5.553 4.901 0.000
z 0.000 0.000 -2.791
Polar
3z2-r2-5.582
x2-y2-4.674
xy5.553
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.283 0.595 0.000
y 0.595 6.101 0.000
z 0.000 0.000 1.276


<r2> (average value of r2) Å2
<r2> 99.454
(<r2>)1/2 9.973

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at wB97X-D/STO-3G
 hartrees
Energy at 0K-185.551655
Energy at 298.15K 
HF Energy-185.551655
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/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 3750 3750 0.00      
2 A1 2611 2611 0.00      
3 A1 1751 1751 0.00      
4 A1 874 874 0.00      
5 B1 546 546 0.00      
6 B2 3762 3762 27.66      
7 B2 1767 1767 12.51      
8 B2 1508 1508 67.11      
9 E 3938 3938 6.88      
9 E 3938 3938 6.88      
10 E 1193 1193 1.63      
10 E 1193 1193 1.63      
11 E 436 436 1.46      
11 E 436 436 1.46      
12 E 197 197 16.65      
12 E 197 197 16.65      
13 E 441i 441i 300.65      
13 E 441i 441i 300.65      

Unscaled Zero Point Vibrational Energy (zpe) 13607.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13607.2 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/STO-3G
ABC
5.41782 0.11721 0.11721

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

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 1.965
N4 0.000 0.000 -1.965
H5 0.000 0.879 2.508
H6 0.000 -0.879 2.508
H7 0.879 0.000 -2.508
H8 -0.879 0.000 -2.508

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.20951.36022.56972.09632.09633.23453.2345
C21.20952.56971.36023.23453.23452.09632.0963
N31.36022.56973.92991.03291.03294.55854.5585
N42.56971.36023.92994.55854.55851.03291.0329
H52.09633.23451.03294.55851.75715.16785.1678
H62.09633.23451.03294.55851.75715.16785.1678
H73.23452.09634.55851.03295.16785.16781.7571
H83.23452.09634.55851.03295.16785.16781.7571

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 121.725
C1 N3 H6 121.725 C2 C1 N3 180.000
C2 N4 H7 121.725 C2 N4 H8 121.725
H5 N3 H6 116.551 H7 N4 H8 116.551
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.011      
2 C -0.011      
3 N -0.399      
4 N -0.399      
5 H 0.205      
6 H 0.205      
7 H 0.205      
8 H 0.205      


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 -21.264 0.000 0.000
y 0.000 -21.264 0.000
z 0.000 0.000 -10.402
Traceless
 xyz
x -5.431 0.000 0.000
y 0.000 -5.431 0.000
z 0.000 0.000 10.861
Polar
3z2-r221.723
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 1.036 0.000 0.000
y 0.000 1.036 0.000
z 0.000 0.000 6.434


<r2> (average value of r2) Å2
<r2> 97.713
(<r2>)1/2 9.885