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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B3LYPultrafine/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C2 1A
1 2 yes D2D 1A1

Conformer 1 (C2)

Jump to S1C2
Energy calculated at B3LYPultrafine/3-21G
 hartrees
Energy at 0K-187.010828
Energy at 298.15K-187.015322
HF Energy-187.010828
Nuclear repulsion energy102.196477
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 B3LYPultrafine/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 3569 3444 10.14      
2 A 3484 3362 0.00      
3 A 2378 2295 0.00      
4 A 1702 1643 0.00      
5 A 1191 1149 2.60      
6 A 860 830 0.00      
7 A 732 706 45.28      
8 A 584 564 0.00      
9 A 398 384 325.77      
10 A 280 270 44.43      
11 B 3569 3444 10.14      
12 B 3492 3369 2.05      
13 B 1712 1652 31.65      
14 B 1461 1410 116.41      
15 B 1191 1149 2.60      
16 B 732 706 45.28      
17 B 398 384 325.78      
18 B 280 270 44.43      

Unscaled Zero Point Vibrational Energy (zpe) 14005.6 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 13514.0 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 B3LYPultrafine/3-21G
ABC
5.60964 0.11993 0.11993

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.003 0.606 -0.014
C2 -0.003 -0.606 -0.014
N3 -0.003 1.964 -0.030
N4 0.003 -1.964 -0.030
H5 -0.412 2.461 0.762
H6 0.785 2.448 -0.464
H7 0.412 -2.461 0.762
H8 -0.785 -2.448 -0.464

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.21291.35772.57062.05302.05093.19073.1865
C21.21292.57061.35773.19073.18652.05302.0509
N31.35772.57063.92821.02111.02144.51474.5020
N42.57061.35773.92824.51474.50201.02111.0214
H52.05303.19071.02114.51471.71384.99055.0739
H62.05093.18651.02144.50201.71385.07395.1419
H73.19072.05304.51471.02114.99055.07391.7138
H83.18652.05094.50201.02145.07395.14191.7138

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 179.161 C1 N3 H5 118.628
C1 N3 H6 118.405 C2 C1 N3 179.161
C2 N4 H7 118.628 C2 N4 H8 118.405
H5 N3 H6 114.075 H7 N4 H8 114.075
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.375      
2 C 0.375      
3 N -0.959      
4 N -0.959      
5 H 0.292      
6 H 0.292      
7 H 0.292      
8 H 0.292      


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 0.003 0.003
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.319 0.012 0.000
y 0.012 -10.072 0.000
z 0.000 0.000 -23.319
Traceless
 xyz
x -6.624 0.012 0.000
y 0.012 13.247 0.000
z 0.000 0.000 -6.624
Polar
3z2-r2-13.247
x2-y2-13.247
xy0.012
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.930 0.000 0.000
y 0.000 8.787 0.000
z 0.000 0.000 1.930


<r2> (average value of r2) Å2
<r2> 96.460
(<r2>)1/2 9.821

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at B3LYPultrafine/3-21G
 hartrees
Energy at 0K-187.010828
Energy at 298.15K-187.015318
HF Energy-187.010828
Nuclear repulsion energy102.197205
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 B3LYPultrafine/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 3485 3363 0.00      
2 A1 2378 2295 0.00      
3 A1 1702 1642 0.00      
4 A1 860 830 0.00      
5 B1 583 563 0.00      
6 B2 3493 3371 2.08      
7 B2 1711 1651 31.67      
8 B2 1461 1410 116.45      
9 E 3570 3445 10.17      
9 E 3570 3445 10.17      
10 E 1191 1149 2.59      
10 E 1191 1149 2.59      
11 E 732 706 45.22      
11 E 732 706 45.22      
12 E 397 383 325.30      
12 E 397 383 325.30      
13 E 279 269 45.05      
13 E 279 269 45.05      

Unscaled Zero Point Vibrational Energy (zpe) 14005.5 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 13513.9 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 B3LYPultrafine/3-21G
ABC
5.61039 0.11992 0.11992

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.609
C2 0.000 0.000 -0.609
N3 0.000 0.000 1.941
N4 0.000 0.000 -1.941
H5 0.000 0.863 2.474
H6 0.000 -0.863 2.474
H7 0.863 0.000 -2.474
H8 -0.863 0.000 -2.474

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.21781.33192.54962.05572.05573.20203.2020
C21.21782.54961.33193.20203.20202.05572.0557
N31.33192.54963.88151.01501.01504.49894.4989
N42.54961.33193.88154.49894.49891.01501.0150
H52.05573.20201.01504.49891.72675.09745.0974
H62.05573.20201.01504.49891.72675.09745.0974
H73.20202.05574.49891.01505.09745.09741.7267
H83.20202.05574.49891.01505.09745.09741.7267

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 121.726
C1 N3 H6 121.726 C2 C1 N3 180.000
C2 N4 H7 121.726 C2 N4 H8 121.726
H5 N3 H6 116.549 H7 N4 H8 116.549
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.375      
2 C 0.375      
3 N -0.959      
4 N -0.959      
5 H 0.292      
6 H 0.292      
7 H 0.292      
8 H 0.292      


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 -23.319 0.000 0.000
y 0.000 -23.319 0.000
z 0.000 0.000 -10.073
Traceless
 xyz
x -6.623 0.000 0.000
y 0.000 -6.623 0.000
z 0.000 0.000 13.246
Polar
3z2-r226.492
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 1.930 0.000 0.000
y 0.000 1.930 0.000
z 0.000 0.000 8.785


<r2> (average value of r2) Å2
<r2> 96.461
(<r2>)1/2 9.821