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All results from a given calculation for CH3NHNHCH3 (dimethyl hydrazine)

using model chemistry: LSDA/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at LSDA/6-31G
 hartrees
Energy at 0K-189.403983
Energy at 298.15K-189.413951
Nuclear repulsion energy136.931300
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
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3484 3414 0.04      
2 A 3075 3013 2.65      
3 A 2996 2935 1.91      
4 A 2889 2830 166.73      
5 A 1499 1469 7.25      
6 A 1495 1464 2.55      
7 A 1467 1437 1.16      
8 A 1429 1400 0.05      
9 A 1283 1257 16.23      
10 A 1186 1162 0.45      
11 A 1131 1108 6.72      
12 A 940 921 1.17      
13 A 606 593 255.94      
14 A 384 376 10.33      
15 A 243 238 5.48      
16 A 152 149 3.53      
17 B 3500 3429 3.65      
18 B 3075 3013 37.91      
19 B 2998 2937 89.66      
20 B 2875 2817 12.24      
21 B 1513 1482 16.16      
22 B 1458 1429 5.55      
23 B 1444 1415 19.25      
24 B 1415 1386 5.51      
25 B 1176 1152 8.26      
26 B 1122 1099 3.94      
27 B 1046 1024 1.33      
28 B 538 527 11.23      
29 B 426 417 67.02      
30 B 191 187 3.81      

Unscaled Zero Point Vibrational Energy (zpe) 23516.3 cm-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 23038.9 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
ABC
0.52238 0.18016 0.15192

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.180 0.668 -0.634
N2 0.180 -0.668 -0.634
C3 0.180 1.475 0.506
C4 -0.180 -1.475 0.506
H5 -1.103 0.840 -1.035
H6 1.103 -0.840 -1.035
H7 -0.185 2.504 0.346
H8 -0.225 1.121 1.484
H9 1.281 1.526 0.604
H10 0.185 -2.504 0.346
H11 0.225 -1.121 1.484
H12 -1.281 -1.526 0.604

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.38251.44202.42651.02112.01942.08092.16642.09813.33882.80132.7489
N21.38252.42651.44202.01941.02113.33882.80132.74892.08092.16642.0981
C31.44202.42652.97152.10252.92981.10311.11631.10683.98172.77423.3389
C42.42651.44202.97152.92982.10253.98172.77423.33891.10311.11631.1068
H51.02112.01942.10252.92982.77252.34842.68232.97283.83963.45712.8836
H62.01941.02112.92982.10252.77253.83963.45712.88362.34842.68232.9728
H72.08093.33881.10313.98172.34843.83961.79191.78065.02093.82104.1841
H82.16642.80131.11632.77422.68233.45711.79191.79053.82102.28602.9826
H92.09812.74891.10683.33892.97282.88361.78061.79054.18412.98263.9848
H103.33882.08093.98171.10313.83962.34845.02093.82104.18411.79191.7806
H112.80132.16642.77421.11633.45712.68233.82102.28602.98261.79191.7905
H122.74892.09813.33891.10682.88362.97284.18412.98263.98481.78061.7905

picture of dimethyl hydrazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 118.416 N1 N2 H6 113.460
N1 C3 H7 108.965 N1 C3 H8 115.137
N1 C3 H9 110.115 N2 N1 C3 118.416
N2 N1 H5 113.460 N2 C4 H10 108.965
N2 C4 H11 115.137 N2 C4 H12 110.115
C3 N1 H5 116.165 C4 N2 H6 116.165
H7 C3 H8 107.672 H7 C3 H9 107.359
H8 C3 H9 107.298 H10 C4 H11 107.672
H10 C4 H12 107.359 H11 C4 H12 107.298
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.440      
2 N -0.440      
3 C -0.357      
4 C -0.357      
5 H 0.313      
6 H 0.313      
7 H 0.170      
8 H 0.144      
9 H 0.171      
10 H 0.170      
11 H 0.144      
12 H 0.171      


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 0.921 0.921
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.249 -2.103 0.000
y -2.103 -25.198 0.000
z 0.000 0.000 -28.661
Traceless
 xyz
x 2.680 -2.103 0.000
y -2.103 1.257 0.000
z 0.000 0.000 -3.938
Polar
3z2-r2-7.875
x2-y20.949
xy-2.103
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.034 -0.306 0.000
y -0.306 6.617 0.000
z 0.000 0.000 5.107


<r2> (average value of r2) Å2
<r2> 92.648
(<r2>)1/2 9.625