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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B97D3/3-21G*

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 B97D3/3-21G*
 hartrees
Energy at 0K-186.890522
Energy at 298.15K-186.894913
HF Energy-186.890522
Nuclear repulsion energy101.869475
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 B97D3/3-21G*
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 3497 3497 5.80      
2 A 3414 3414 0.00      
3 A 2332 2332 0.00      
4 A 1674 1674 0.00      
5 A 1169 1169 3.48      
6 A 845 845 0.00      
7 A 708 708 40.11      
8 A 592 592 0.00      
9 A 377 377 323.00      
10 A 270 270 39.48      
11 B 3497 3497 5.80      
12 B 3425 3425 0.11      
13 B 1684 1684 20.43      
14 B 1449 1449 100.12      
15 B 1169 1169 3.48      
16 B 708 708 40.10      
17 B 377 377 322.94      
18 B 270 270 39.48      

Unscaled Zero Point Vibrational Energy (zpe) 13727.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13727.6 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 B97D3/3-21G*
ABC
5.57862 0.11915 0.11915

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.003 0.611 -0.009
C2 -0.003 -0.611 -0.009
N3 -0.003 1.970 -0.035
N4 0.003 -1.970 -0.035
H5 -0.405 2.471 0.763
H6 0.795 2.449 -0.464
H7 0.405 -2.471 0.763
H8 -0.795 -2.449 -0.464

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.22141.35952.58082.05452.05273.20183.1946
C21.22142.58081.35953.20183.19462.05452.0527
N31.35952.58083.93991.02421.02454.53014.5099
N42.58081.35953.93994.53014.50991.02421.0245
H52.05453.20181.02424.53011.71595.00705.0854
H62.05273.19461.02454.50991.71595.08545.1496
H73.20182.05454.53011.02425.00705.08541.7159
H83.19462.05274.50991.02455.08545.14961.7159

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 178.783 C1 N3 H5 118.387
C1 N3 H6 118.184 C2 C1 N3 178.783
C2 N4 H7 118.387 C2 N4 H8 118.184
H5 N3 H6 113.764 H7 N4 H8 113.764
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.378      
2 C 0.378      
3 N -0.968      
4 N -0.968      
5 H 0.295      
6 H 0.295      
7 H 0.295      
8 H 0.295      


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 -0.001 0.001
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.296 -0.006 0.000
y -0.006 -9.602 0.000
z 0.000 0.000 -23.297
Traceless
 xyz
x -6.847 -0.006 0.000
y -0.006 13.694 0.000
z 0.000 0.000 -6.848
Polar
3z2-r2-13.695
x2-y2-13.694
xy-0.006
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.958 0.000 0.000
y 0.000 9.178 0.000
z 0.000 0.000 1.958


<r2> (average value of r2) Å2
<r2> 96.911
(<r2>)1/2 9.844

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at B97D3/3-21G*
 hartrees
Energy at 0K-186.890512
Energy at 298.15K-186.894894
HF Energy-186.890512
Nuclear repulsion energy101.866780
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 B97D3/3-21G*
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 3415 3415 0.00      
2 A1 2332 2332 0.00      
3 A1 1674 1674 0.00      
4 A1 845 845 0.00      
5 B1 590 590 0.00      
6 B2 3426 3426 0.10      
7 B2 1684 1684 20.44      
8 B2 1449 1449 100.24      
9 E 3498 3498 5.82      
9 E 3498 3498 5.82      
10 E 1168 1168 3.46      
10 E 1168 1168 3.46      
11 E 708 708 40.06      
11 E 708 708 40.06      
12 E 375 375 322.21      
12 E 375 375 322.21      
13 E 269 269 40.32      
13 E 269 269 40.32      

Unscaled Zero Point Vibrational Energy (zpe) 13724.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13724.6 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 B97D3/3-21G*
ABC
5.57836 0.11914 0.11914

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G*

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.613
C2 0.000 0.000 -0.613
N3 0.000 0.000 1.946
N4 0.000 0.000 -1.946
H5 0.000 0.866 2.483
H6 0.000 -0.866 2.483
H7 0.866 0.000 -2.483
H8 -0.866 0.000 -2.483

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.22701.33282.55982.06072.06073.21573.2157
C21.22702.55981.33283.21573.21572.06072.0607
N31.33282.55983.89251.01891.01894.51364.5136
N42.55981.33283.89254.51364.51361.01891.0189
H52.06073.21571.01894.51361.73165.11575.1157
H62.06073.21571.01894.51361.73165.11575.1157
H73.21572.06074.51361.01895.11575.11571.7316
H83.21572.06074.51361.01895.11575.11571.7316

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 121.818
C1 N3 H6 121.818 C2 C1 N3 180.000
C2 N4 H7 121.818 C2 N4 H8 121.818
H5 N3 H6 116.363 H7 N4 H8 116.363
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.378      
2 C 0.378      
3 N -0.968      
4 N -0.968      
5 H 0.295      
6 H 0.295      
7 H 0.295      
8 H 0.295      


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 -23.296 0.000 0.000
y 0.000 -23.296 0.000
z 0.000 0.000 -9.604
Traceless
 xyz
x -6.846 0.000 0.000
y 0.000 -6.846 0.000
z 0.000 0.000 13.692
Polar
3z2-r227.384
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 1.958 0.000 0.000
y 0.000 1.958 0.000
z 0.000 0.000 9.177


<r2> (average value of r2) Å2
<r2> 96.917
(<r2>)1/2 9.845