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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: M06-2X/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 M06-2X/6-311G**
 hartrees
Energy at 0K-188.011738
Energy at 298.15K-188.015916
HF Energy-188.011738
Nuclear repulsion energy102.137675
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 M06-2X/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 3670 3670 28.93      
2 A 3579 3579 3.96      
3 A 2419 2419 0.18      
4 A 1654 1654 11.64      
5 A 1204 1204 0.10      
6 A 836 836 2.25      
7 A 559 559 143.88      
8 A 452 452 16.12      
9 A 423 423 22.70      
10 A 225 225 22.22      
11 B 3670 3670 28.23      
12 B 3581 3581 18.58      
13 B 1656 1656 43.19      
14 B 1385 1385 121.75      
15 B 1204 1204 0.13      
16 B 612 612 333.22      
17 B 457 457 31.53      
18 B 225 225 25.27      

Unscaled Zero Point Vibrational Energy (zpe) 13904.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13904.1 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 M06-2X/6-311G**
ABC
5.18969 0.11997 0.11996

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.002 0.602 0.048
C2 -0.002 -0.602 0.048
N3 -0.002 1.952 -0.080
N4 0.002 -1.952 -0.080
H5 -0.340 2.458 0.726
H6 0.849 2.350 -0.453
H7 0.340 -2.458 0.726
H8 -0.849 -2.350 -0.453

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.20411.35612.55742.00532.00533.15243.1124
C21.20412.55741.35613.15243.11242.00532.0053
N31.35612.55743.90421.01021.01044.49624.3999
N42.55741.35613.90424.49624.39991.01021.0104
H52.00533.15241.01024.49621.67774.96274.9760
H62.00533.11241.01044.39991.67774.97604.9964
H73.15242.00534.49621.01024.96274.97601.6777
H83.11242.00534.39991.01044.97604.99641.6777

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 174.556 C1 N3 H5 115.092
C1 N3 H6 115.071 C2 C1 N3 174.556
C2 N4 H7 115.092 C2 N4 H8 115.071
H5 N3 H6 112.266 H7 N4 H8 112.266
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.133      
2 C 0.133      
3 N -0.615      
4 N -0.615      
5 H 0.240      
6 H 0.242      
7 H 0.240      
8 H 0.242      


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 1.515 1.515
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.594 4.213 0.000
y 4.213 -13.740 0.000
z 0.000 0.000 -23.748
Traceless
 xyz
x -4.850 4.213 0.000
y 4.213 9.931 0.000
z 0.000 0.000 -5.081
Polar
3z2-r2-10.162
x2-y2-9.854
xy4.213
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.126 0.230 0.000
y 0.230 9.000 0.000
z 0.000 0.000 3.117


<r2> (average value of r2) Å2
<r2> 96.780
(<r2>)1/2 9.838

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at M06-2X/6-311G**
 hartrees
Energy at 0K-188.009421
Energy at 298.15K 
HF Energy-188.009421
Nuclear repulsion energy102.491129
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 M06-2X/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 3639 3639 0.00      
2 A1 2392 2392 0.00      
3 A1 1637 1637 0.00      
4 A1 860 860 0.00      
5 B1 524 524 0.00      
6 B2 3644 3644 41.62      
7 B2 1649 1649 77.89      
8 B2 1444 1444 152.02      
9 E 3751 3751 46.46      
9 E 3751 3751 46.46      
10 E 1146 1146 2.02      
10 E 1146 1146 2.02      
11 E 473 473 0.17      
11 E 473 473 0.17      
12 E 207 207 32.20      
12 E 207 207 32.20      
13 E 401i 401i 263.65      
13 E 401i 401i 263.65      

Unscaled Zero Point Vibrational Energy (zpe) 13070.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13070.4 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 M06-2X/6-311G**
ABC
5.65584 0.12038 0.12038

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.604
C2 0.000 0.000 -0.604
N3 0.000 0.000 1.940
N4 0.000 0.000 -1.940
H5 0.000 0.860 2.459
H6 0.000 -0.860 2.459
H7 0.860 0.000 -2.459
H8 -0.860 0.000 -2.459

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.20851.33582.54432.04442.04443.18163.1816
C21.20852.54431.33583.18163.18162.04442.0444
N31.33582.54433.88001.00431.00434.48234.4823
N42.54431.33583.88004.48234.48231.00431.0043
H52.04443.18161.00434.48231.71975.06615.0661
H62.04443.18161.00434.48231.71975.06615.0661
H73.18162.04444.48231.00435.06615.06611.7197
H83.18162.04444.48231.00435.06615.06611.7197

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 121.113
C1 N3 H6 121.113 C2 C1 N3 180.000
C2 N4 H7 121.113 C2 N4 H8 121.113
H5 N3 H6 117.774 H7 N4 H8 117.774
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.162      
2 C 0.162      
3 N -0.658      
4 N -0.658      
5 H 0.248      
6 H 0.248      
7 H 0.248      
8 H 0.248      


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 -10.783
Traceless
 xyz
x -6.522 0.000 0.000
y 0.000 -6.522 0.000
z 0.000 0.000 13.044
Polar
3z2-r226.087
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 2.992 0.000 0.000
y 0.000 2.992 0.000
z 0.000 0.000 9.249


<r2> (average value of r2) Å2
<r2> 96.382
(<r2>)1/2 9.817