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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: TPSSh/6-31G(2df,p)

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 TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-188.055853
Energy at 298.15K-188.059890
HF Energy-188.055853
Nuclear repulsion energy101.923535
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 TPSSh/6-31G(2df,p)
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 3579 3454 11.10      
2 A 3498 3376 1.94      
3 A 2374 2291 0.16      
4 A 1655 1597 8.66      
5 A 1196 1154 0.00      
6 A 828 799 4.45      
7 A 583 563 112.56      
8 A 416 402 1.89      
9 A 404 389 23.86      
10 A 198 191 18.68      
11 B 3578 3453 10.36      
12 B 3501 3379 2.98      
13 B 1654 1596 13.23      
14 B 1372 1324 92.56      
15 B 1196 1154 0.02      
16 B 649 626 320.96      
17 B 418 403 15.77      
18 B 199 192 21.08      

Unscaled Zero Point Vibrational Energy (zpe) 13648.1 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 13170.5 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 TPSSh/6-31G(2df,p)
ABC
5.14704 0.11954 0.11952

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.002 0.605 0.060
C2 -0.002 -0.605 0.060
N3 -0.002 1.953 -0.089
N4 0.002 -1.953 -0.089
H5 -0.331 2.471 0.717
H6 0.855 2.347 -0.456
H7 0.331 -2.471 0.717
H8 -0.855 -2.347 -0.456

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.21081.35562.56252.00542.00633.16253.1170
C21.21082.56251.35563.16253.11702.00542.0063
N31.35562.56253.90571.01221.01254.50854.3987
N42.56251.35563.90574.50854.39871.01221.0125
H52.00543.16251.01224.50851.67254.98534.9855
H62.00633.11701.01254.39871.67254.98554.9953
H73.16252.00544.50851.01224.98534.98551.6725
H83.11702.00634.39871.01254.98554.99531.6725

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 173.709 C1 N3 H5 114.988
C1 N3 H6 115.056 C2 C1 N3 173.709
C2 N4 H7 114.988 C2 N4 H8 115.056
H5 N3 H6 111.391 H7 N4 H8 111.391
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.138      
2 C 0.138      
3 N -0.679      
4 N -0.679      
5 H 0.270      
6 H 0.271      
7 H 0.270      
8 H 0.271      


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 1.444 1.444
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.259 0.278 0.000
y 0.278 9.338 0.000
z 0.000 0.000 3.251


<r2> (average value of r2) Å2
<r2> 96.791
(<r2>)1/2 9.838

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-188.052740
Energy at 298.15K 
HF Energy-188.052740
Nuclear repulsion energy102.396212
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 TPSSh/6-31G(2df,p)
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 3569 3444 0.00      
2 A1 2350 2268 0.00      
3 A1 1642 1584 0.00      
4 A1 850 821 0.00      
5 B1 548 529 0.00      
6 B2 3577 3452 6.46      
7 B2 1650 1593 23.88      
8 B2 1438 1387 136.18      
9 E 3668 3539 21.48      
9 E 3668 3539 21.48      
10 E 1133 1093 0.86      
10 E 1133 1093 0.86      
11 E 431 416 0.71      
11 E 431 416 0.71      
12 E 157 152 29.30      
12 E 157 152 29.30      
13 E 439i 424i 219.11      
13 E 439i 424i 219.11      

Unscaled Zero Point Vibrational Energy (zpe) 12761.3 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12314.6 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 TPSSh/6-31G(2df,p)
ABC
5.69532 0.12013 0.12013

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.608
C2 0.000 0.000 -0.608
N3 0.000 0.000 1.940
N4 0.000 0.000 -1.940
H5 0.000 0.857 2.468
H6 0.000 -0.857 2.468
H7 0.857 0.000 -2.468
H8 -0.857 0.000 -2.468

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.21591.33222.54802.04802.04803.19313.1931
C21.21592.54801.33223.19313.19312.04802.0480
N31.33222.54803.88021.00651.00654.49074.4907
N42.54801.33223.88024.49074.49071.00651.0065
H52.04803.19311.00654.49071.71375.08285.0828
H62.04803.19311.00654.49071.71375.08285.0828
H73.19312.04804.49071.00655.08285.08281.7137
H83.19312.04804.49071.00655.08285.08281.7137

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 121.640
C1 N3 H6 121.640 C2 C1 N3 180.000
C2 N4 H7 121.640 C2 N4 H8 121.640
H5 N3 H6 116.721 H7 N4 H8 116.721
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.161      
2 C 0.161      
3 N -0.707      
4 N -0.707      
5 H 0.273      
6 H 0.273      
7 H 0.273      
8 H 0.273      


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


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.146 0.000 0.000
y 0.000 3.146 0.000
z 0.000 0.000 9.624


<r2> (average value of r2) Å2
<r2> 96.264
(<r2>)1/2 9.811