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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: BLYP/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 BLYP/6-311G**
 hartrees
Energy at 0K-188.032540
Energy at 298.15K-188.036347
HF Energy-188.032540
Nuclear repulsion energy101.363089
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 BLYP/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 3467 3453 6.18      
2 A 3397 3384 1.01      
3 A 2284 2275 0.38      
4 A 1614 1607 8.29      
5 A 1167 1163 0.26      
6 A 802 799 2.36      
7 A 510 508 144.90      
8 A 433 432 12.28      
9 A 391 390 7.31      
10 A 163 162 22.42      
11 B 3466 3452 5.60      
12 B 3402 3389 6.42      
13 B 1614 1608 14.11      
14 B 1342 1337 95.68      
15 B 1167 1163 0.30      
16 B 571 569 320.14      
17 B 391 390 13.06      
18 B 163 163 24.18      

Unscaled Zero Point Vibrational Energy (zpe) 13172.2 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 13120.9 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 BLYP/6-311G**
ABC
5.16453 0.11820 0.11819

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.005 0.609 0.042
C2 -0.005 -0.609 0.042
N3 -0.005 1.967 -0.076
N4 0.005 -1.967 -0.076
H5 -0.350 2.481 0.733
H6 0.842 2.386 -0.458
H7 0.350 -2.481 0.733
H8 -0.842 -2.386 -0.458

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.21741.36352.57852.02742.02743.18533.1520
C21.21742.57851.36353.18533.15202.02742.0274
N31.36352.57853.93421.01891.01914.53544.4493
N42.57851.36353.93424.53544.44931.01891.0191
H52.02743.18531.01894.53541.68805.01205.0353
H62.02743.15201.01914.44931.68805.03535.0602
H73.18532.02744.53541.01895.01205.03531.6880
H83.15202.02744.44931.01915.03535.06021.6880

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 174.976 C1 N3 H5 115.888
C1 N3 H6 115.873 C2 C1 N3 174.976
C2 N4 H7 115.888 C2 N4 H8 115.873
H5 N3 H6 111.847 H7 N4 H8 111.847
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.074      
2 C 0.074      
3 N -0.494      
4 N -0.494      
5 H 0.209      
6 H 0.211      
7 H 0.209      
8 H 0.211      


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 1.360 1.360
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.743 3.843 0.000
y 3.843 -13.349 0.000
z 0.000 0.000 -23.867
Traceless
 xyz
x -5.135 3.843 0.000
y 3.843 10.455 0.000
z 0.000 0.000 -5.321
Polar
3z2-r2-10.641
x2-y2-10.394
xy3.843
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.231 0.279 0.000
y 0.279 9.995 0.000
z 0.000 0.000 3.219


<r2> (average value of r2) Å2
<r2> 98.133
(<r2>)1/2 9.906

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at BLYP/6-311G**
 hartrees
Energy at 0K-188.030654
Energy at 298.15K 
HF Energy-188.030654
Nuclear repulsion energy101.714795
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 BLYP/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 3456 3442 0.00      
2 A1 2263 2254 0.00      
3 A1 1601 1595 0.00      
4 A1 822 818 0.00      
5 B1 544 541 0.00      
6 B2 3464 3451 0.02      
7 B2 1610 1604 21.09      
8 B2 1396 1391 124.40      
9 E 3537 3524 12.39      
9 E 3537 3524 12.39      
10 E 1114 1109 2.19      
10 E 1114 1109 2.19      
11 E 403 402 1.56      
11 E 403 402 1.56      
12 E 122 122 31.95      
12 E 122 122 31.95      
13 E 374i 372i 229.85      
13 E 374i 372i 229.85      

Unscaled Zero Point Vibrational Energy (zpe) 12380.5 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 12332.2 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 BLYP/6-311G**
ABC
5.60878 0.11859 0.11859

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

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.612
C2 0.000 0.000 -0.612
N3 0.000 0.000 1.952
N4 0.000 0.000 -1.952
H5 0.000 0.863 2.485
H6 0.000 -0.863 2.485
H7 0.863 0.000 -2.485
H8 -0.863 0.000 -2.485

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.22421.34032.56452.06252.06253.21543.2154
C21.22422.56451.34033.21543.21542.06252.0625
N31.34032.56453.90481.01461.01464.52084.5208
N42.56451.34033.90484.52084.52081.01461.0146
H52.06253.21541.01464.52081.72695.11815.1181
H62.06253.21541.01464.52081.72695.11815.1181
H73.21542.06254.52081.01465.11815.11811.7269
H83.21542.06254.52081.01465.11815.11811.7269

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 121.675
C1 N3 H6 121.675 C2 C1 N3 180.000
C2 N4 H7 121.675 C2 N4 H8 121.675
H5 N3 H6 116.651 H7 N4 H8 116.651
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.101      
2 C 0.101      
3 N -0.528      
4 N -0.528      
5 H 0.214      
6 H 0.214      
7 H 0.214      
8 H 0.214      


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 -23.905 0.000 0.000
y 0.000 -23.905 0.000
z 0.000 0.000 -10.823
Traceless
 xyz
x -6.541 0.000 0.000
y 0.000 -6.541 0.000
z 0.000 0.000 13.082
Polar
3z2-r226.165
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 3.087 0.000 0.000
y 0.000 3.087 0.000
z 0.000 0.000 10.234


<r2> (average value of r2) Å2
<r2> 97.756
(<r2>)1/2 9.887