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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B3LYP/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 B3LYP/CEP-121G
 hartrees
Energy at 0K-33.384335
Energy at 298.15K-33.388066
HF Energy-33.384335
Nuclear repulsion energy54.523779
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 B3LYP/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 3670 3576 9.58      
2 A 3547 3457 0.00      
3 A 2302 2243 0.00      
4 A 1679 1636 0.00      
5 A 1154 1125 4.70      
6 A 818 797 0.00      
7 A 534 521 0.00      
8 A 435 424 36.09      
9 A 380 371 353.61      
10 A 166 162 26.09      
11 B 3670 3576 9.58      
12 B 3554 3463 0.69      
13 B 1686 1643 38.33      
14 B 1400 1364 129.27      
15 B 1154 1125 4.70      
16 B 435 424 36.09      
17 B 380 371 353.59      
18 B 166 162 26.09      

Unscaled Zero Point Vibrational Energy (zpe) 13565.0 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 13219.1 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 B3LYP/CEP-121G
ABC
5.60732 0.11638 0.11638

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.008 0.614 0.002
C2 -0.008 -0.614 0.002
N3 -0.008 1.991 -0.040
N4 0.008 -1.991 -0.040
H5 -0.415 2.494 0.744
H6 0.777 2.468 -0.476
H7 0.415 -2.494 0.744
H8 -0.777 -2.468 -0.476

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.22781.37762.60492.06522.06363.22123.2160
C21.22782.60491.37763.22123.21602.06522.0636
N31.37762.60493.98161.01651.01674.57244.5458
N42.60491.37763.98164.57244.54581.01651.0167
H52.06523.22121.01654.57241.70535.05665.1229
H62.06363.21601.01674.54581.70535.12295.1753
H73.22122.06524.57241.01655.05665.12291.7053
H83.21602.06364.54581.01675.12295.17531.7053

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 177.809 C1 N3 H5 118.439
C1 N3 H6 118.271 C2 C1 N3 177.809
C2 N4 H7 118.439 C2 N4 H8 118.271
H5 N3 H6 114.012 H7 N4 H8 114.012
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.314      
2 C -0.314      
3 N -0.324      
4 N -0.324      
5 H 0.319      
6 H 0.319      
7 H 0.319      
8 H 0.319      


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 -0.002 0.002
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.117 -0.015 0.000
y -0.015 -10.778 0.000
z 0.000 0.000 -24.118
Traceless
 xyz
x -6.669 -0.015 0.000
y -0.015 13.339 0.000
z 0.000 0.000 -6.670
Polar
3z2-r2-13.340
x2-y2-13.339
xy-0.015
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.960 0.001 0.000
y 0.001 9.714 0.000
z 0.000 0.000 2.960


<r2> (average value of r2) Å2
<r2> 82.213
(<r2>)1/2 9.067

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at B3LYP/CEP-121G
 hartrees
Energy at 0K-33.384324
Energy at 298.15K-33.388033
HF Energy-33.384324
Nuclear repulsion energy54.526149
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 B3LYP/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 3548 3457 0.00      
2 A1 2302 2243 0.00      
3 A1 1679 1636 0.00      
4 A1 818 797 0.00      
5 B1 528 515 0.00      
6 B2 3554 3464 0.69      
7 B2 1686 1643 38.37      
8 B2 1400 1364 129.12      
9 E 3670 3577 9.64      
9 E 3670 3577 9.64      
10 E 1153 1124 4.66      
10 E 1153 1124 4.66      
11 E 435 424 35.12      
11 E 435 424 35.12      
12 E 376 367 354.42      
12 E 376 367 354.42      
13 E 163 159 26.32      
13 E 163 159 26.32      

Unscaled Zero Point Vibrational Energy (zpe) 13555.4 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 13209.7 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 B3LYP/CEP-121G
ABC
5.60742 0.11639 0.11639

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.616
C2 0.000 0.000 -0.616
N3 0.000 0.000 1.973
N4 0.000 0.000 -1.973
H5 0.000 0.864 2.498
H6 0.000 -0.864 2.498
H7 0.864 0.000 -2.498
H8 -0.864 0.000 -2.498

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.23271.35712.58982.07002.07003.23153.2315
C21.23272.58981.35713.23153.23152.07002.0700
N31.35712.58983.94691.01021.01024.55374.5537
N42.58981.35713.94694.55374.55371.01021.0102
H52.07003.23151.01024.55371.72715.14245.1424
H62.07003.23151.01024.55371.72715.14245.1424
H73.23152.07004.55371.01025.14245.14241.7271
H83.23152.07004.55371.01025.14245.14241.7271

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 121.257
C1 N3 H6 121.257 C2 C1 N3 180.000
C2 N4 H7 121.257 C2 N4 H8 121.257
H5 N3 H6 117.485 H7 N4 H8 117.485
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.314      
2 C -0.314      
3 N -0.324      
4 N -0.324      
5 H 0.319      
6 H 0.319      
7 H 0.319      
8 H 0.319      


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 -24.117 0.000 0.000
y 0.000 -24.117 0.000
z 0.000 0.000 -10.781
Traceless
 xyz
x -6.668 0.000 0.000
y 0.000 -6.668 0.000
z 0.000 0.000 13.335
Polar
3z2-r226.670
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 2.960 0.000 0.000
y 0.000 2.960 0.000
z 0.000 0.000 9.712


<r2> (average value of r2) Å2
<r2> 82.207
(<r2>)1/2 9.067