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All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: LSDA/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 LSDA/3-21G*
 hartrees
Energy at 0K-185.996990
Energy at 298.15K-186.001593
HF Energy-185.996990
Nuclear repulsion energy102.313686
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/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 3474 3411 8.85      
2 A 3396 3335 0.00      
3 A 2377 2334 0.00      
4 A 1641 1612 0.00      
5 A 1156 1136 5.07      
6 A 872 857 0.00      
7 A 716 703 66.72      
8 A 603 592 0.00      
9 A 482 473 306.17      
10 A 271 266 42.69      
11 B 3474 3411 8.85      
12 B 3408 3347 0.39      
13 B 1653 1624 41.12      
14 B 1506 1479 83.87      
15 B 1156 1136 5.07      
16 B 716 703 66.72      
17 B 482 473 306.17      
18 B 271 266 42.69      

Unscaled Zero Point Vibrational Energy (zpe) 13826.4 cm-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 13577.5 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 LSDA/3-21G*
ABC
5.53131 0.12055 0.12055

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.007 0.609 -0.030
C2 -0.007 -0.609 -0.030
N3 -0.007 1.955 -0.021
N4 0.007 -1.955 -0.021
H5 -0.424 2.440 0.784
H6 0.779 2.457 -0.456
H7 0.424 -2.440 0.784
H8 -0.779 -2.457 -0.456

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.21871.34612.56462.04942.04713.18363.1936
C21.21872.56461.34613.18363.19362.04942.0471
N31.34612.56463.91061.02831.02874.48924.5001
N42.56461.34613.91064.48924.50011.02831.0287
H52.04943.18361.02834.48921.72794.95325.0638
H62.04713.19361.02874.50011.72795.06385.1543
H73.18362.04944.48921.02834.95325.06381.7279
H83.19362.04714.50011.02875.06385.15431.7279

picture of Diaminoacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 178.734 C1 N3 H5 118.725
C1 N3 H6 118.481 C2 C1 N3 178.734
C2 N4 H7 118.725 C2 N4 H8 118.481
H5 N3 H6 114.287 H7 N4 H8 114.287
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.339      
2 C 0.339      
3 N -0.947      
4 N -0.947      
5 H 0.304      
6 H 0.304      
7 H 0.304      
8 H 0.304      


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 0.002 0.002
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.324 0.004 0.000
y 0.004 -9.041 0.000
z 0.000 0.000 -23.324
Traceless
 xyz
x -7.142 0.004 0.000
y 0.004 14.283 0.000
z 0.000 0.000 -7.142
Polar
3z2-r2-14.283
x2-y2-14.283
xy0.004
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.975 0.000 0.000
y 0.000 9.322 0.000
z 0.000 0.000 1.975


<r2> (average value of r2) Å2
<r2> 95.916
(<r2>)1/2 9.794

Conformer 2 (D2D)

Jump to S1C1
Energy calculated at LSDA/3-21G*
 hartrees
Energy at 0K-185.996983
Energy at 298.15K-186.001581
HF Energy-185.996983
Nuclear repulsion energy102.315839
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/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 3396 3335 0.00      
2 A1 2377 2334 0.00      
3 A1 1641 1612 0.00      
4 A1 872 857 0.00      
5 B1 602 591 0.00      
6 B2 3408 3347 0.39      
7 B2 1654 1624 41.09      
8 B2 1506 1479 83.90      
9 E 3473 3410 8.84      
9 E 3473 3410 8.84      
10 E 1157 1136 5.06      
10 E 1157 1136 5.06      
11 E 716 703 66.73      
11 E 716 703 66.73      
12 E 481 472 305.93      
12 E 481 472 305.93      
13 E 270 265 42.87      
13 E 270 265 42.87      

Unscaled Zero Point Vibrational Energy (zpe) 13823.9 cm-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 13575.0 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/3-21G*
ABC
5.53069 0.12056 0.12056

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

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 1.933
N4 0.000 0.000 -1.933
H5 0.000 0.870 2.475
H6 0.000 -0.870 2.475
H7 0.870 0.000 -2.475
H8 -0.870 0.000 -2.475

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C11.22451.32052.54502.05552.05553.20713.2071
C21.22452.54501.32053.20713.20712.05552.0555
N31.32052.54503.86551.02461.02464.49244.4924
N42.54501.32053.86554.49244.49241.02461.0246
H52.05553.20711.02464.49241.73915.09995.0999
H62.05553.20711.02464.49241.73915.09995.0999
H73.20712.05554.49241.02465.09995.09991.7391
H83.20712.05554.49241.02465.09995.09991.7391

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 121.936
C1 N3 H6 121.936 C2 C1 N3 180.000
C2 N4 H7 121.936 C2 N4 H8 121.936
H5 N3 H6 116.128 H7 N4 H8 116.128
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.339      
2 C 0.339      
3 N -0.947      
4 N -0.947      
5 H 0.304      
6 H 0.304      
7 H 0.304      
8 H 0.304      


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 -23.324 0.000 0.000
y 0.000 -23.324 0.000
z 0.000 0.000 -9.043
Traceless
 xyz
x -7.141 0.000 0.000
y 0.000 -7.141 0.000
z 0.000 0.000 14.281
Polar
3z2-r228.562
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 1.975 0.000 0.000
y 0.000 1.975 0.000
z 0.000 0.000 9.322


<r2> (average value of r2) Å2
<r2> 95.911
(<r2>)1/2 9.793