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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: PBEPBE/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 PBEPBE/6-311G**
 hartrees
Energy at 0K-187.863691
Energy at 298.15K-187.867522
HF Energy-187.863691
Nuclear repulsion energy101.622242
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 PBEPBE/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 3508 3476 10.39      
2 A 3432 3401 1.47      
3 A 2307 2286 0.40      
4 A 1603 1588 8.37      
5 A 1158 1148 0.34      
6 A 818 811 1.33      
7 A 494 489 151.34      
8 A 444 440 8.97      
9 A 397 394 9.92      
10 A 169 168 24.13      
11 B 3507 3475 9.62      
12 B 3437 3405 4.01      
13 B 1604 1590 19.49      
14 B 1377 1365 102.41      
15 B 1158 1148 0.41      
16 B 555 550 315.94      
17 B 398 394 15.53      
18 B 170 169 25.64      

Unscaled Zero Point Vibrational Energy (zpe) 13267.9 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 13147.1 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 PBEPBE/6-311G**
ABC
5.17939 0.11885 0.11884

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.004 0.609 0.044
C2 -0.004 -0.609 0.044
N3 -0.004 1.961 -0.077
N4 0.004 -1.961 -0.077
H5 -0.347 2.474 0.733
H6 0.846 2.374 -0.458
H7 0.347 -2.474 0.733
H8 -0.846 -2.374 -0.458

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.21901.35732.57372.01832.01843.17793.1426
C21.21902.57371.35733.17793.14262.01832.0184
N31.35732.57373.92261.01841.01864.52234.4325
N42.57371.35733.92264.52234.43251.01841.0186
H52.01833.17791.01844.52231.68824.99605.0169
H62.01843.14261.01864.43251.68825.01695.0403
H73.17792.01834.52231.01844.99605.01691.6882
H83.14262.01844.43251.01865.01695.04031.6882

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 174.796 C1 N3 H5 115.592
C1 N3 H6 115.583 C2 C1 N3 174.796
C2 N4 H7 115.592 C2 N4 H8 115.583
H5 N3 H6 111.949 H7 N4 H8 111.949
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.110      
2 C 0.110      
3 N -0.543      
4 N -0.543      
5 H 0.216      
6 H 0.217      
7 H 0.216      
8 H 0.217      


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 1.344 1.344
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.639 3.811 0.000
y 3.811 -12.804 0.000
z 0.000 0.000 -23.767
Traceless
 xyz
x -5.354 3.811 0.000
y 3.811 10.900 0.000
z 0.000 0.000 -5.546
Polar
3z2-r2-11.092
x2-y2-10.836
xy3.811
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.216 0.260 0.000
y 0.260 9.988 0.000
z 0.000 0.000 3.205


<r2> (average value of r2) Å2
<r2> 97.528
(<r2>)1/2 9.876

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at PBEPBE/6-311G**
 hartrees
Energy at 0K-187.862029
Energy at 298.15K 
HF Energy-187.862029
Nuclear repulsion energy101.935137
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 PBEPBE/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 3484 3453 0.00      
2 A1 2290 2269 0.00      
3 A1 1592 1577 0.00      
4 A1 837 829 0.00      
5 B1 552 547 0.00      
6 B2 3494 3462 0.92      
7 B2 1603 1589 32.87      
8 B2 1428 1415 119.77      
9 E 3571 3539 17.59      
9 E 3571 3539 17.59      
10 E 1109 1098 2.46      
10 E 1109 1098 2.46      
11 E 409 406 1.47      
11 E 409 406 1.47      
12 E 134 133 34.15      
12 E 134 133 34.15      
13 E 356i 353i 230.48      
13 E 356i 353i 230.48      

Unscaled Zero Point Vibrational Energy (zpe) 12506.2 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 12392.4 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 PBEPBE/6-311G**
ABC
5.60716 0.11916 0.11916

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

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 1.947
N4 0.000 0.000 -1.947
H5 0.000 0.864 2.479
H6 0.000 -0.864 2.479
H7 0.864 0.000 -2.479
H8 -0.864 0.000 -2.479

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.22551.33442.55992.05632.05633.21003.2100
C21.22552.55991.33443.21003.21002.05632.0563
N31.33442.55993.89431.01421.01424.50954.5095
N42.55991.33443.89434.50954.50951.01421.0142
H52.05633.21001.01424.50951.72725.10605.1060
H62.05633.21001.01424.50951.72725.10605.1060
H73.21002.05634.50951.01425.10605.10601.7272
H83.21002.05634.50951.01425.10605.10601.7272

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 121.622
C1 N3 H6 121.622 C2 C1 N3 180.000
C2 N4 H7 121.622 C2 N4 H8 121.622
H5 N3 H6 116.756 H7 N4 H8 116.756
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.137      
2 C 0.137      
3 N -0.576      
4 N -0.576      
5 H 0.220      
6 H 0.220      
7 H 0.220      
8 H 0.220      


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 -23.810 0.000 0.000
y 0.000 -23.810 0.000
z 0.000 0.000 -10.351
Traceless
 xyz
x -6.729 0.000 0.000
y 0.000 -6.729 0.000
z 0.000 0.000 13.459
Polar
3z2-r226.918
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 3.079 0.000 0.000
y 0.000 3.079 0.000
z 0.000 0.000 10.221


<r2> (average value of r2) Å2
<r2> 97.217
(<r2>)1/2 9.860