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: mPW1PW91/3-21G

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 mPW1PW91/3-21G
 hartrees
Energy at 0K-186.963094
Energy at 298.15K-186.967686
HF Energy-186.963094
Nuclear repulsion energy102.446878
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 mPW1PW91/3-21G
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 3636 3471 19.00      
2 A 3543 3382 0.00      
3 A 2408 2299 0.00      
4 A 1710 1632 0.00      
5 A 1199 1145 3.25      
6 A 873 833 0.00      
7 A 744 710 53.92      
8 A 589 562 0.00      
9 A 433 414 342.81      
10 A 285 272 43.65      
11 B 3636 3471 19.00      
12 B 3550 3389 11.01      
13 B 1719 1641 48.57      
14 B 1485 1418 119.96      
15 B 1199 1145 3.25      
16 B 744 710 53.92      
17 B 433 414 342.84      
18 B 285 272 43.65      

Unscaled Zero Point Vibrational Energy (zpe) 14235.0 cm-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 13588.7 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 mPW1PW91/3-21G
ABC
5.62627 0.12050 0.12050

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.002 0.606 -0.014
C2 -0.002 -0.606 -0.014
N3 -0.002 1.959 -0.030
N4 0.002 -1.959 -0.030
H5 -0.415 2.454 0.760
H6 0.782 2.441 -0.467
H7 0.415 -2.454 0.760
H8 -0.782 -2.441 -0.467

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.21201.35292.56482.04652.04433.18323.1786
C21.21202.56481.35293.18323.17862.04652.0443
N31.35292.56483.91761.01881.01914.50234.4896
N42.56481.35293.91764.50234.48961.01881.0191
H52.04653.18321.01884.50231.71334.97775.0596
H62.04433.17861.01914.48961.71335.05965.1262
H73.18322.04654.50231.01884.97775.05961.7133
H83.17862.04434.48961.01915.05965.12621.7133

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 179.221 C1 N3 H5 118.604
C1 N3 H6 118.371 C2 C1 N3 179.221
C2 N4 H7 118.604 C2 N4 H8 118.371
H5 N3 H6 114.429 H7 N4 H8 114.429
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.390      
2 C 0.390      
3 N -1.018      
4 N -1.018      
5 H 0.314      
6 H 0.314      
7 H 0.314      
8 H 0.314      


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 0.002 0.002
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.330 0.006 0.000
y 0.006 -9.749 0.000
z 0.000 0.000 -23.330
Traceless
 xyz
x -6.791 0.006 0.000
y 0.006 13.581 0.000
z 0.000 0.000 -6.790
Polar
3z2-r2-13.581
x2-y2-13.582
xy0.006
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.903 0.000 0.000
y 0.000 8.606 0.000
z 0.000 0.000 1.903


<r2> (average value of r2) Å2
<r2> 95.977
(<r2>)1/2 9.797

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at mPW1PW91/3-21G
 hartrees
Energy at 0K-186.963088
Energy at 298.15K-186.967674
HF Energy-186.963088
Nuclear repulsion energy102.447263
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 mPW1PW91/3-21G
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 3543 3382 0.00      
2 A1 2408 2298 0.00      
3 A1 1710 1632 0.00      
4 A1 873 833 0.00      
5 B1 587 560 0.00      
6 B2 3550 3389 11.02      
7 B2 1719 1641 48.59      
8 B2 1486 1418 120.00      
9 E 3636 3471 19.03      
9 E 3636 3471 19.03      
10 E 1199 1144 3.24      
10 E 1199 1144 3.24      
11 E 744 710 53.93      
11 E 744 710 53.93      
12 E 432 412 342.10      
12 E 432 412 342.10      
13 E 284 271 44.39      
13 E 284 271 44.39      

Unscaled Zero Point Vibrational Energy (zpe) 14231.3 cm-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 13585.2 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 mPW1PW91/3-21G
ABC
5.62565 0.12050 0.12050

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.608
C2 0.000 0.000 -0.608
N3 0.000 0.000 1.936
N4 0.000 0.000 -1.936
H5 0.000 0.862 2.466
H6 0.000 -0.862 2.466
H7 0.862 0.000 -2.466
H8 -0.862 0.000 -2.466

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.21661.32792.54452.04842.04843.19333.1933
C21.21662.54451.32793.19333.19332.04842.0484
N31.32792.54453.87241.01221.01224.48634.4863
N42.54451.32793.87244.48634.48631.01221.0122
H52.04843.19331.01224.48631.72435.08145.0814
H62.04843.19331.01224.48631.72435.08145.0814
H73.19332.04844.48631.01225.08145.08141.7243
H83.19332.04844.48631.01225.08145.08141.7243

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 121.592
C1 N3 H6 121.592 C2 C1 N3 180.000
C2 N4 H7 121.592 C2 N4 H8 121.592
H5 N3 H6 116.816 H7 N4 H8 116.816
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.390      
2 C 0.390      
3 N -1.018      
4 N -1.018      
5 H 0.314      
6 H 0.314      
7 H 0.314      
8 H 0.314      


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 -23.330 0.000 0.000
y 0.000 -23.330 0.000
z 0.000 0.000 -9.751
Traceless
 xyz
x -6.789 0.000 0.000
y 0.000 -6.789 0.000
z 0.000 0.000 13.578
Polar
3z2-r227.157
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 1.903 0.000 0.000
y 0.000 1.903 0.000
z 0.000 0.000 8.606


<r2> (average value of r2) Å2
<r2> 95.976
(<r2>)1/2 9.797