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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: HF/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-32.583856
Energy at 298.15K-32.588330
HF Energy-32.583856
Nuclear repulsion energy55.209995
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/CEP-121G*
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 3850 3478 19.45      
2 A 3758 3395 3.65      
3 A 2512 2269 0.28      
4 A 1827 1651 18.53      
5 A 1331 1203 0.83      
6 A 857 775 23.84      
7 A 747 674 122.38      
8 A 510 461 2.89      
9 A 360 325 37.52      
10 A 251 226 24.17      
11 B 3850 3478 18.95      
12 B 3759 3396 12.67      
13 B 1827 1651 45.24      
14 B 1385 1251 83.81      
15 B 1331 1203 0.80      
16 B 810 731 375.29      
17 B 510 460 26.66      
18 B 251 227 27.87      

Unscaled Zero Point Vibrational Energy (zpe) 14863.1 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 13427.4 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/CEP-121G*
ABC
5.14170 0.11954 0.11951

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.002 0.597 0.069
C2 0.002 -0.597 0.069
N3 0.002 1.952 -0.096
N4 -0.002 -1.952 -0.096
H5 -0.313 2.460 0.705
H6 0.865 2.317 -0.444
H7 0.313 -2.460 0.705
H8 -0.865 -2.317 -0.444

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.19371.36532.55431.99321.99313.13823.0816
C21.19372.55431.36533.13823.08161.99321.9931
N31.36532.55433.90440.99920.99944.49504.3699
N42.55431.36533.90444.49504.36990.99920.9994
H51.99323.13820.99924.49501.65174.95964.9438
H61.99313.08160.99944.36991.65174.94384.9458
H73.13821.99324.49500.99924.95964.94381.6517
H83.08161.99314.36990.99944.94384.94581.6517

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 173.065 C1 N3 H5 114.011
C1 N3 H6 113.987 C2 C1 N3 173.065
C2 N4 H7 114.011 C2 N4 H8 113.987
H5 N3 H6 111.461 H7 N4 H8 111.461
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.197      
2 C -0.197      
3 N -0.541      
4 N -0.541      
5 H 0.368      
6 H 0.369      
7 H 0.368      
8 H 0.369      


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 1.856 1.856
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.671 5.219 0.000
y 5.219 -15.288 0.000
z 0.000 0.000 -23.852
Traceless
 xyz
x -4.101 5.219 0.000
y 5.219 8.473 0.000
z 0.000 0.000 -4.372
Polar
3z2-r2-8.744
x2-y2-8.383
xy5.219
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.229 0.181 0.000
y 0.181 8.104 0.000
z 0.000 0.000 3.225


<r2> (average value of r2) Å2
<r2> 80.285
(<r2>)1/2 8.960

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at HF/CEP-121G*
 hartrees
Energy at 0K-32.578000
Energy at 298.15K 
HF Energy-32.578000
Nuclear repulsion energy55.398787
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/CEP-121G*
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 3829 3459 0.00      
2 A1 2451 2214 0.00      
3 A1 1788 1615 0.00      
4 A1 878 793 0.00      
5 B1 532 481 0.00      
6 B2 3831 3461 46.58      
7 B2 1795 1621 64.18      
8 B2 1457 1317 173.41      
9 E 3955 3573 44.85      
9 E 3955 3573 44.85      
10 E 1233 1114 0.43      
10 E 1233 1114 0.43      
11 E 525 475 1.07      
11 E 525 475 1.07      
12 E 226 205 39.12      
12 E 226 205 39.12      
13 E 549i 496i 321.13      
13 E 549i 496i 321.13      

Unscaled Zero Point Vibrational Energy (zpe) 13671.4 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 12350.7 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 HF/CEP-121G*
ABC
5.75092 0.12022 0.12022

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.599
C2 0.000 0.000 -0.599
N3 0.000 0.000 1.944
N4 0.000 0.000 -1.944
H5 0.000 0.853 2.454
H6 0.000 -0.853 2.454
H7 0.853 0.000 -2.454
H8 -0.853 0.000 -2.454

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.19811.34512.54332.04172.04173.17013.1701
C21.19812.54331.34513.17013.17012.04172.0417
N31.34512.54333.88840.99360.99364.48034.4803
N42.54331.34513.88844.48034.48030.99360.9936
H52.04173.17010.99364.48031.70545.05445.0544
H62.04173.17010.99364.48031.70545.05445.0544
H73.17012.04174.48030.99365.05445.05441.7054
H83.17012.04174.48030.99365.05445.05441.7054

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 120.883
C1 N3 H6 120.883 C2 C1 N3 180.000
C2 N4 H7 120.883 C2 N4 H8 120.883
H5 N3 H6 118.234 H7 N4 H8 118.234
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.192      
2 C -0.192      
3 N -0.577      
4 N -0.577      
5 H 0.384      
6 H 0.384      
7 H 0.384      
8 H 0.384      


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 -24.047 0.000 0.000
y 0.000 -24.047 0.000
z 0.000 0.000 -11.028
Traceless
 xyz
x -6.509 0.000 0.000
y 0.000 -6.509 0.000
z 0.000 0.000 13.019
Polar
3z2-r226.037
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 3.083 0.000 0.000
y 0.000 3.083 0.000
z 0.000 0.000 8.403


<r2> (average value of r2) Å2
<r2> 79.980
(<r2>)1/2 8.943