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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B2PLYP/6-31G

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 B2PLYP/6-31G
 hartrees
Energy at 0K-187.717340
Energy at 298.15K-187.720770
HF Energy-187.585554
Nuclear repulsion energy101.487806
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 B2PLYP/6-31G
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 3738 3738 19.96      
2 A 3622 3622 0.00      
3 A 2373 2373 0.00      
4 A 1730 1730 0.00      
5 A 1199 1199 6.85      
6 A 836 836 0.00      
7 A 519 519 0.00      
8 A 378 378 284.75      
9 A 345 345 170.08      
10 A 138 138 27.47      
11 B 3738 3738 19.97      
12 B 3628 3628 16.64      
13 B 1736 1736 47.72      
14 B 1431 1431 121.16      
15 B 1199 1199 6.86      
16 B 378 378 284.99      
17 B 345 345 169.51      
18 B 138 138 27.48      

Unscaled Zero Point Vibrational Energy (zpe) 13734.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13734.6 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 B2PLYP/6-31G
ABC
5.67332 0.11765 0.11765

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.027 0.611 -0.027
C2 -0.027 -0.611 -0.027
N3 0.027 1.982 -0.022
N4 -0.027 -1.982 -0.022
H5 -0.376 2.466 0.771
H6 0.806 2.468 -0.451
H7 0.376 -2.466 0.771
H8 -0.806 -2.468 -0.451

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.22261.37122.59312.06002.05833.19813.2176
C21.22262.59311.37123.19813.21762.06002.0583
N31.37122.59313.96411.01331.01354.53194.5476
N42.59311.37123.96414.53194.54761.01331.0135
H52.06003.19811.01334.53191.70034.98975.1020
H62.05833.21761.01354.54761.70035.10205.1927
H73.19812.06004.53191.01334.98975.10201.7003
H83.21762.05834.54761.01355.10205.19271.7003

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 177.449 C1 N3 H5 118.754
C1 N3 H6 118.574 C2 C1 N3 177.449
C2 N4 H7 118.754 C2 N4 H8 118.574
H5 N3 H6 114.055 H7 N4 H8 114.055
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.133      
2 C 0.133      
3 N -0.791      
4 N -0.791      
5 H 0.329      
6 H 0.329      
7 H 0.329      
8 H 0.329      


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 -23.663 -0.015 0.000
y -0.015 -11.021 0.000
z 0.000 0.000 -23.666
Traceless
 xyz
x -6.320 -0.015 0.000
y -0.015 12.644 0.000
z 0.000 0.000 -6.324
Polar
3z2-r2-12.649
x2-y2-12.643
xy-0.015
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.205 0.000 0.000
y 0.000 8.685 0.000
z 0.000 0.000 2.204


<r2> (average value of r2) Å2
<r2> 98.251
(<r2>)1/2 9.912

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at B2PLYP/6-31G
 hartrees
Energy at 0K-187.717333
Energy at 298.15K-187.720752
HF Energy-187.585546
Nuclear repulsion energy101.488709
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 B2PLYP/6-31G
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 3623 3623 0.00      
2 A1 2373 2373 0.00      
3 A1 1729 1729 0.00      
4 A1 836 836 0.00      
5 B1 517 517 0.00      
6 B2 3629 3629 16.65      
7 B2 1736 1736 47.75      
8 B2 1431 1431 121.20      
9 E 3738 3738 19.98      
9 E 3738 3738 19.98      
10 E 1198 1198 6.84      
10 E 1198 1198 6.84      
11 E 377 377 276.51      
11 E 377 377 276.51      
12 E 344 344 178.08      
12 E 344 344 178.08      
13 E 136 136 27.58      
13 E 136 136 27.58      

Unscaled Zero Point Vibrational Energy (zpe) 13729.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13729.7 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 B2PLYP/6-31G
ABC
5.67318 0.11766 0.11766

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G

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 1.962
N4 0.000 0.000 -1.962
H5 0.000 0.859 2.486
H6 0.000 -0.859 2.486
H7 0.859 0.000 -2.486
H8 -0.859 0.000 -2.486

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.22561.34972.57532.06102.06103.21593.2159
C21.22562.57531.34973.21593.21592.06102.0610
N31.34972.57533.92491.00581.00584.53104.5310
N42.57531.34973.92494.53104.53101.00581.0058
H52.06103.21591.00584.53101.71715.11895.1189
H62.06103.21591.00584.53101.71715.11895.1189
H73.21592.06104.53101.00585.11895.11891.7171
H83.21592.06104.53101.00585.11895.11891.7171

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 121.396
C1 N3 H6 121.396 C2 C1 N3 180.000
C2 N4 H7 121.396 C2 N4 H8 121.396
H5 N3 H6 117.209 H7 N4 H8 117.209
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.133      
2 C 0.133      
3 N -0.791      
4 N -0.791      
5 H 0.329      
6 H 0.329      
7 H 0.329      
8 H 0.329      


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 -23.665 0.000 0.000
y 0.000 -23.665 0.000
z 0.000 0.000 -11.022
Traceless
 xyz
x -6.321 0.000 0.000
y 0.000 -6.321 0.000
z 0.000 0.000 12.643
Polar
3z2-r225.286
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 2.204 0.000 0.000
y 0.000 2.204 0.000
z 0.000 0.000 8.685


<r2> (average value of r2) Å2
<r2> 98.250
(<r2>)1/2 9.912