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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: HF/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 HF/STO-3G
 hartrees
Energy at 0K-184.496408
Energy at 298.15K-184.500670
HF Energy-184.496408
Nuclear repulsion energy100.887050
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/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 4103 3350 0.95      
2 A 3920 3201 0.05      
3 A 2894 2363 0.03      
4 A 1974 1612 8.29      
5 A 1447 1181 1.20      
6 A 965 788 50.53      
7 A 795 649 32.63      
8 A 527 430 0.00      
9 A 276 225 0.27      
10 A 262 214 53.76      
11 B 4103 3350 0.96      
12 B 3922 3202 2.62      
13 B 1971 1609 7.33      
14 B 1456 1189 6.96      
15 B 1446 1181 1.58      
16 B 929 758 284.81      
17 B 529 432 20.50      
18 B 276 225 10.05      

Unscaled Zero Point Vibrational Energy (zpe) 15896.4 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 12979.4 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/STO-3G
ABC
4.71762 0.11761 0.11753

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.006 0.584 0.018
C2 -0.006 -0.584 0.018
N3 -0.006 1.970 -0.067
N4 0.006 -1.970 -0.067
H5 -0.327 2.455 0.785
H6 0.865 2.392 -0.422
H7 0.327 -2.455 0.785
H8 -0.865 -2.392 -0.422

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.16821.38892.55582.04982.04953.15113.1324
C21.16822.55581.38893.15113.13242.04982.0495
N31.38892.55583.94071.03151.03154.51934.4605
N42.55581.38893.94074.51934.46051.03151.0315
H52.04983.15111.03154.51931.69774.95405.0246
H62.04953.13241.03154.46051.69775.02465.0879
H73.15112.04984.51931.03154.95405.02461.6977
H83.13242.04954.46051.03155.02465.08791.6977

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 176.310 C1 N3 H5 114.947
C1 N3 H6 114.922 C2 C1 N3 176.310
C2 N4 H7 114.947 C2 N4 H8 114.922
H5 N3 H6 110.758 H7 N4 H8 110.758
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.009      
2 C 0.009      
3 N -0.376      
4 N -0.376      
5 H 0.183      
6 H 0.185      
7 H 0.183      
8 H 0.185      


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 2.107 2.107
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.157 5.380 0.000
y 5.380 -17.748 0.000
z 0.000 0.000 -21.246
Traceless
 xyz
x -1.661 5.380 0.000
y 5.380 3.454 0.000
z 0.000 0.000 -1.793
Polar
3z2-r2-3.586
x2-y2-3.410
xy5.380
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.197 0.463 0.000
y 0.463 5.177 0.000
z 0.000 0.000 1.232


<r2> (average value of r2) Å2
<r2> 97.961
(<r2>)1/2 9.898

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at HF/STO-3G
 hartrees
Energy at 0K-184.485051
Energy at 298.15K 
HF Energy-184.485051
Nuclear repulsion energy102.036330
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/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 4052 3308 0.00      
2 A1 2818 2301 0.00      
3 A1 1897 1549 0.00      
4 A1 916 748 0.00      
5 B1 516 421 0.00      
6 B2 4060 3315 40.25      
7 B2 1909 1559 11.03      
8 B2 1551 1267 79.08      
9 E 4255 3474 12.46      
9 E 4255 3474 12.46      
10 E 1300 1061 0.47      
10 E 1300 1061 0.47      
11 E 543 443 7.00      
11 E 543 443 7.00      
12 E 267 218 9.14      
12 E 267 218 9.14      
13 E 616i 503i 336.28      
13 E 616i 503i 336.28      

Unscaled Zero Point Vibrational Energy (zpe) 14608.8 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 11928.1 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/STO-3G
ABC
5.57783 0.11959 0.11959

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

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.589
C2 0.000 0.000 -0.589
N3 0.000 0.000 1.949
N4 0.000 0.000 -1.949
H5 0.000 0.866 2.478
H6 0.000 -0.866 2.478
H7 0.866 0.000 -2.478
H8 -0.866 0.000 -2.478

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.17751.36032.53772.07812.07813.18653.1865
C21.17752.53771.36033.18653.18652.07812.0781
N31.36032.53773.89801.01461.01464.51084.5108
N42.53771.36033.89804.51084.51081.01461.0146
H52.07813.18651.01464.51081.73175.10485.1048
H62.07813.18651.01464.51081.73175.10485.1048
H73.18652.07814.51081.01465.10485.10481.7317
H83.18652.07814.51081.01465.10485.10481.7317

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 121.417
C1 N3 H6 121.417 C2 C1 N3 180.000
C2 N4 H7 121.417 C2 N4 H8 121.417
H5 N3 H6 117.167 H7 N4 H8 117.167
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.021      
2 C 0.021      
3 N -0.420      
4 N -0.420      
5 H 0.199      
6 H 0.199      
7 H 0.199      
8 H 0.199      


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 -21.300 0.000 0.000
y 0.000 -21.300 0.000
z 0.000 0.000 -12.280
Traceless
 xyz
x -4.510 0.000 0.000
y 0.000 -4.510 0.000
z 0.000 0.000 9.020
Polar
3z2-r218.039
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 1.000 0.000 0.000
y 0.000 1.000 0.000
z 0.000 0.000 5.457


<r2> (average value of r2) Å2
<r2> 96.325
(<r2>)1/2 9.815