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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: LSDA/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 LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-187.025795
Energy at 298.15K-187.029569
HF Energy-187.025795
Nuclear repulsion energy102.459578
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 LSDA/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 3545 3489 20.72      
2 A 3464 3409 1.72      
3 A 2366 2328 0.19      
4 A 1572 1547 4.52      
5 A 1119 1101 0.87      
6 A 852 838 0.34      
7 A 487 479 17.42      
8 A 440 433 13.34      
9 A 377 370 147.52      
10 A 182 179 24.04      
11 B 3544 3488 19.92      
12 B 3471 3416 4.03      
13 B 1580 1555 32.58      
14 B 1441 1418 97.36      
15 B 1119 1101 0.91      
16 B 458 451 151.05      
17 B 415 408 147.93      
18 B 182 179 24.42      

Unscaled Zero Point Vibrational Energy (zpe) 13306.7 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 13093.8 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 LSDA/6-31G(2df,p)
ABC
5.35421 0.12093 0.12093

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.005 0.607 0.031
C2 -0.005 -0.607 0.031
N3 -0.005 1.946 -0.069
N4 0.005 -1.946 -0.069
H5 -0.352 2.448 0.747
H6 0.840 2.369 -0.450
H7 0.352 -2.448 0.747
H8 -0.840 -2.369 -0.450

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.21411.34262.55482.00772.00793.15713.1309
C21.21412.55481.34263.15713.13092.00772.0079
N31.34262.55483.89171.01861.01894.48344.4115
N42.55481.34263.89174.48344.41151.01861.0189
H52.00773.15711.01864.48341.69044.94684.9877
H62.00793.13091.01894.41151.69044.98775.0272
H73.15712.00774.48341.01864.94684.98771.6904
H83.13092.00794.41151.01894.98775.02721.6904

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 175.650 C1 N3 H5 115.804
C1 N3 H6 115.810 C2 C1 N3 175.650
C2 N4 H7 115.804 C2 N4 H8 115.810
H5 N3 H6 112.119 H7 N4 H8 112.119
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.088      
2 C 0.088      
3 N -0.646      
4 N -0.646      
5 H 0.278      
6 H 0.279      
7 H 0.278      
8 H 0.279      


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 1.068 1.068
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.159 3.028 0.000
y 3.028 -11.678 0.000
z 0.000 0.000 -23.237
Traceless
 xyz
x -5.702 3.028 0.000
y 3.028 11.520 0.000
z 0.000 0.000 -5.818
Polar
3z2-r2-11.636
x2-y2-11.481
xy3.028
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.215 0.219 0.000
y 0.219 9.899 0.000
z 0.000 0.000 3.211


<r2> (average value of r2) Å2
<r2> 95.850
(<r2>)1/2 9.790

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-187.025164
Energy at 298.15K 
HF Energy-187.025164
Nuclear repulsion energy102.648747
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 LSDA/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 3495 3440 0.00      
2 A1 2356 2319 0.00      
3 A1 1567 1541 0.00      
4 A1 863 850 0.00      
5 B1 559 550 0.00      
6 B2 3506 3450 6.69      
7 B2 1585 1560 54.72      
8 B2 1468 1445 90.97      
9 E 3583 3526 24.76      
9 E 3583 3526 24.76      
10 E 1090 1073 2.28      
10 E 1090 1073 2.28      
11 E 438 431 0.11      
11 E 438 431 0.11      
12 E 162 160 32.52      
12 E 162 160 32.52      
13 E 275i 271i 213.97      
13 E 275i 271i 213.97      

Unscaled Zero Point Vibrational Energy (zpe) 12697.9 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 12494.7 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 LSDA/6-31G(2df,p)
ABC
5.64076 0.12109 0.12109

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

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.610
C2 0.000 0.000 -0.610
N3 0.000 0.000 1.929
N4 0.000 0.000 -1.929
H5 0.000 0.861 2.466
H6 0.000 -0.861 2.466
H7 0.861 0.000 -2.466
H8 -0.861 0.000 -2.466

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.22001.31942.53952.04642.04643.19473.1947
C21.22002.53951.31943.19473.19472.04642.0464
N31.31942.53953.85891.01481.01484.47954.4795
N42.53951.31943.85894.47954.47951.01481.0148
H52.04643.19471.01484.47951.72205.08115.0811
H62.04643.19471.01484.47951.72205.08115.0811
H73.19472.04644.47951.01485.08115.08111.7220
H83.19472.04644.47951.01485.08115.08111.7220

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 121.953
C1 N3 H6 121.953 C2 C1 N3 180.000
C2 N4 H7 121.953 C2 N4 H8 121.953
H5 N3 H6 116.094 H7 N4 H8 116.094
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.101      
2 C 0.101      
3 N -0.658      
4 N -0.658      
5 H 0.278      
6 H 0.278      
7 H 0.278      
8 H 0.278      


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 -23.280 0.000 0.000
y 0.000 -23.280 0.000
z 0.000 0.000 -10.083
Traceless
 xyz
x -6.598 0.000 0.000
y 0.000 -6.598 0.000
z 0.000 0.000 13.197
Polar
3z2-r226.393
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 3.163 0.000 0.000
y 0.000 3.163 0.000
z 0.000 0.000 10.050


<r2> (average value of r2) Å2
<r2> 95.678
(<r2>)1/2 9.781