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: HF/6-311G**

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 HF/6-311G**
 hartrees
Energy at 0K-186.930551
Energy at 298.15K-186.935032
HF Energy-186.930551
Nuclear repulsion energy102.832903
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 HF/6-311G**
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 3859 3506 28.47      
2 A 3767 3422 4.57      
3 A 2539 2307 0.04      
4 A 1793 1629 12.67      
5 A 1315 1195 0.21      
6 A 866 786 6.39      
7 A 666 605 141.35      
8 A 520 473 17.14      
9 A 389 354 26.26      
10 A 255 231 24.46      
11 B 3859 3506 27.72      
12 B 3768 3423 23.08      
13 B 1795 1630 46.08      
14 B 1415 1286 110.03      
15 B 1315 1195 0.24      
16 B 716 650 340.92      
17 B 526 478 44.54      
18 B 255 232 25.32      

Unscaled Zero Point Vibrational Energy (zpe) 14809.1 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 13454.1 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 HF/6-311G**
ABC
5.27679 0.12137 0.12135

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.593 0.043
C2 -0.000 -0.593 0.043
N3 0.000 1.941 -0.079
N4 -0.000 -1.941 -0.079
H5 -0.328 2.430 0.725
H6 0.850 2.325 -0.430
H7 0.328 -2.430 0.725
H8 -0.850 -2.325 -0.430

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.18551.35392.53681.98671.98653.11573.0755
C21.18552.53681.35393.11573.07551.98671.9865
N31.35392.53683.88220.99620.99644.45624.3641
N42.53681.35393.88224.45624.36410.99620.9964
H51.98673.11570.99624.45621.65264.90334.9206
H61.98653.07550.99644.36411.65264.92064.9509
H73.11571.98674.45620.99624.90334.92061.6526
H83.07551.98654.36410.99644.92064.95091.6526

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 174.839 C1 N3 H5 114.573
C1 N3 H6 114.540 C2 C1 N3 174.839
C2 N4 H7 114.573 C2 N4 H8 114.540
H5 N3 H6 112.073 H7 N4 H8 112.073
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.209      
2 C 0.209      
3 N -0.646      
4 N -0.646      
5 H 0.218      
6 H 0.219      
7 H 0.218      
8 H 0.219      


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 1.633 1.633
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.559 4.501 0.000
y 4.501 -14.669 0.000
z 0.000 0.000 -23.705
Traceless
 xyz
x -4.372 4.501 0.000
y 4.501 8.963 0.000
z 0.000 0.000 -4.591
Polar
3z2-r2-9.182
x2-y2-8.890
xy4.501
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.021 0.210 0.000
y 0.210 8.002 0.000
z 0.000 0.000 3.019


<r2> (average value of r2) Å2
<r2> 95.870
(<r2>)1/2 9.791

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at HF/6-311G**
 hartrees
Energy at 0K-186.927167
Energy at 298.15K 
HF Energy-186.927167
Nuclear repulsion energy103.235163
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 HF/6-311G**
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 3832 3481 0.00      
2 A1 2490 2262 0.00      
3 A1 1776 1614 0.00      
4 A1 887 806 0.00      
5 B1 530 481 0.00      
6 B2 3834 3483 56.52      
7 B2 1784 1621 71.07      
8 B2 1473 1338 174.38      
9 E 3952 3590 52.16      
9 E 3952 3590 52.16      
10 E 1244 1130 0.46      
10 E 1244 1130 0.46      
11 E 550 500 2.98      
11 E 550 500 2.98      
12 E 237 215 32.52      
12 E 237 215 32.52      
13 E 469i 426i 289.72      
13 E 469i 426i 289.72      

Unscaled Zero Point Vibrational Energy (zpe) 13817.1 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 12552.8 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 HF/6-311G**
ABC
5.78857 0.12190 0.12190

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G**

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.596
C2 0.000 0.000 -0.596
N3 0.000 0.000 1.930
N4 0.000 0.000 -1.930
H5 0.000 0.850 2.438
H6 0.000 -0.850 2.438
H7 0.850 0.000 -2.438
H8 -0.850 0.000 -2.438

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.19101.33482.52592.02952.02953.15083.1508
C21.19102.52591.33483.15083.15082.02952.0295
N31.33482.52593.86070.99020.99024.45074.4507
N42.52591.33483.86074.45074.45070.99020.9902
H52.02953.15080.99024.45071.69995.02295.0229
H62.02953.15080.99024.45071.69995.02295.0229
H73.15082.02954.45070.99025.02295.02291.6999
H83.15082.02954.45070.99025.02295.02291.6999

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 120.872
C1 N3 H6 120.872 C2 C1 N3 180.000
C2 N4 H7 120.872 C2 N4 H8 120.872
H5 N3 H6 118.256 H7 N4 H8 118.256
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.234      
2 C 0.234      
3 N -0.696      
4 N -0.696      
5 H 0.231      
6 H 0.231      
7 H 0.231      
8 H 0.231      


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 -23.826 0.000 0.000
y 0.000 -23.826 0.000
z 0.000 0.000 -11.369
Traceless
 xyz
x -6.229 0.000 0.000
y 0.000 -6.229 0.000
z 0.000 0.000 12.457
Polar
3z2-r224.915
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 2.889 0.000 0.000
y 0.000 2.889 0.000
z 0.000 0.000 8.218


<r2> (average value of r2) Å2
<r2> 95.385
(<r2>)1/2 9.767