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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B2PLYP/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 B2PLYP/6-311G**
 hartrees
Energy at 0K-187.905502
Energy at 298.15K-187.909543
HF Energy-187.698861
Nuclear repulsion energy101.861743
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/6-311G**
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 3640 3640 17.15      
2 A 3552 3552 2.48      
3 A 2365 2365 0.22      
4 A 1665 1665 11.57      
5 A 1214 1214 0.01      
6 A 821 821 4.41      
7 A 600 600 137.12      
8 A 411 411 2.05      
9 A 391 391 27.10      
10 A 198 198 20.69      
11 B 3640 3640 16.42      
12 B 3555 3555 6.59      
13 B 1665 1665 28.14      
14 B 1371 1371 100.65      
15 B 1214 1214 0.03      
16 B 656 656 343.40      
17 B 411 411 16.82      
18 B 199 199 22.64      

Unscaled Zero Point Vibrational Energy (zpe) 13784.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13784.3 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/6-311G**
ABC
5.16039 0.11924 0.11923

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.003 0.605 0.052
C2 -0.003 -0.605 0.052
N3 -0.003 1.957 -0.084
N4 0.003 -1.957 -0.084
H5 -0.334 2.464 0.724
H6 0.851 2.351 -0.451
H7 0.334 -2.464 0.724
H8 -0.851 -2.351 -0.451

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.21031.35822.56532.00522.00533.15943.1179
C21.21032.56531.35823.15943.11792.00522.0053
N31.35822.56533.91311.00971.00994.50654.4057
N42.56531.35823.91314.50654.40571.00971.0099
H52.00523.15941.00974.50651.67304.97374.9834
H62.00533.11791.00994.40571.67304.98345.0007
H73.15942.00524.50651.00974.97374.98341.6730
H83.11792.00534.40571.00994.98345.00071.6730

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 174.245 C1 N3 H5 114.947
C1 N3 H6 114.939 C2 C1 N3 174.245
C2 N4 H7 114.947 C2 N4 H8 114.939
H5 N3 H6 111.869 H7 N4 H8 111.869
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.120      
2 C 0.120      
3 N -0.550      
4 N -0.550      
5 H 0.214      
6 H 0.216      
7 H 0.214      
8 H 0.216      


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 1.543 1.543
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.614 4.306 0.000
y 4.306 -14.180 0.000
z 0.000 0.000 -23.747
Traceless
 xyz
x -4.650 4.306 0.000
y 4.306 9.500 0.000
z 0.000 0.000 -4.850
Polar
3z2-r2-9.700
x2-y2-9.434
xy4.306
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.136 0.248 0.000
y 0.248 9.006 0.000
z 0.000 0.000 3.129


<r2> (average value of r2) Å2
<r2> 97.329
(<r2>)1/2 9.866

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at B2PLYP/6-311G**
 hartrees
Energy at 0K-187.902315
Energy at 298.15K 
HF Energy-187.696751
Nuclear repulsion energy102.273186
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/6-311G**
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 3621 3621 0.00      
2 A1 2349 2349 0.00      
3 A1 1653 1653 0.00      
4 A1 842 842 0.00      
5 B1 526 526 0.00      
6 B2 3627 3627 24.52      
7 B2 1662 1662 46.77      
8 B2 1432 1432 142.01      
9 E 3728 3728 33.24      
9 E 3728 3728 33.24      
10 E 1149 1149 1.62      
10 E 1149 1149 1.62      
11 E 431 431 0.31      
11 E 431 431 0.31      
12 E 172 172 31.99      
12 E 172 172 31.99      
13 E 448i 448i 254.08      
13 E 448i 448i 254.08      

Unscaled Zero Point Vibrational Energy (zpe) 12887.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12887.8 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/6-311G**
ABC
5.67480 0.11974 0.11974

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G**

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.607
C2 0.000 0.000 -0.607
N3 0.000 0.000 1.945
N4 0.000 0.000 -1.945
H5 0.000 0.858 2.465
H6 0.000 -0.858 2.465
H7 0.858 0.000 -2.465
H8 -0.858 0.000 -2.465

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.21491.33752.55242.04672.04673.19043.1904
C21.21492.55241.33753.19043.19042.04672.0467
N31.33752.55243.88991.00381.00384.49314.4931
N42.55241.33753.88994.49314.49311.00381.0038
H52.04673.19041.00384.49311.71685.07805.0780
H62.04673.19041.00384.49311.71685.07805.0780
H73.19042.04674.49311.00385.07805.07801.7168
H83.19042.04674.49311.00385.07805.07801.7168

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 121.226
C1 N3 H6 121.226 C2 C1 N3 180.000
C2 N4 H7 121.226 C2 N4 H8 121.226
H5 N3 H6 117.549 H7 N4 H8 117.549
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.149      
2 C 0.149      
3 N -0.594      
4 N -0.594      
5 H 0.223      
6 H 0.223      
7 H 0.223      
8 H 0.223      


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 -23.827 0.000 0.000
y 0.000 -23.827 0.000
z 0.000 0.000 -11.001
Traceless
 xyz
x -6.413 0.000 0.000
y 0.000 -6.413 0.000
z 0.000 0.000 12.826
Polar
3z2-r225.652
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 2.982 0.000 0.000
y 0.000 2.982 0.000
z 0.000 0.000 9.265


<r2> (average value of r2) Å2
<r2> 96.859
(<r2>)1/2 9.842