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

using model chemistry: M06-2X/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at M06-2X/3-21G*
 hartrees
Energy at 0K-189.326202
Energy at 298.15K-189.336452
HF Energy-189.326202
Nuclear repulsion energy135.420359
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/3-21G*
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 3441 3260 0.36      
2 A 3135 2970 1.98      
3 A 3091 2927 5.33      
4 A 3018 2859 77.50      
5 A 1592 1508 2.29      
6 A 1562 1480 0.16      
7 A 1545 1463 2.67      
8 A 1495 1416 0.28      
9 A 1268 1201 14.10      
10 A 1158 1097 4.38      
11 A 1135 1075 0.31      
12 A 945 895 28.06      
13 A 647 613 174.75      
14 A 330 313 15.60      
15 A 300 284 0.88      
16 A 182 172 0.29      
17 B 3459 3276 0.92      
18 B 3134 2969 29.88      
19 B 3091 2928 48.37      
20 B 3005 2847 7.44      
21 B 1585 1502 13.91      
22 B 1560 1478 21.59      
23 B 1480 1402 1.45      
24 B 1465 1388 0.38      
25 B 1178 1115 7.75      
26 B 1148 1088 23.52      
27 B 1016 963 0.30      
28 B 680 644 43.51      
29 B 479 453 7.80      
30 B 229 217 1.61      

Unscaled Zero Point Vibrational Energy (zpe) 24176.1 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 22899.6 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 M06-2X/3-21G*
ABC
0.47624 0.18503 0.15048

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.160 0.709 -0.698
N2 0.160 -0.709 -0.698
C3 0.160 1.439 0.548
C4 -0.160 -1.439 0.548
H5 -1.141 0.807 -0.969
H6 1.141 -0.807 -0.969
H7 -0.069 2.496 0.386
H8 -0.376 1.098 1.446
H9 1.235 1.349 0.732
H10 0.069 -2.496 0.386
H11 0.376 -1.098 1.446
H12 -1.235 -1.349 0.732

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.45381.47922.48341.02232.01662.09172.18972.09773.39082.85482.7264
N21.45382.48341.47922.01661.02233.39082.85482.72642.09172.18972.0977
C31.47922.48342.89682.09652.88291.09321.10071.09413.93982.70053.1236
C42.48341.47922.89682.88292.09653.93982.70053.12361.09321.10071.0941
H51.02232.01662.09652.88292.79562.41582.55052.97213.76983.43022.7479
H62.01661.02232.88292.09652.79563.76983.43022.74792.41582.55052.9721
H72.09173.39081.09323.93982.41583.76981.78131.77114.99373.77354.0326
H82.18972.85481.10072.70052.55053.43021.78131.78033.77352.32122.6902
H92.09772.72641.09413.12362.97212.74791.77111.78034.03262.69023.6581
H103.39082.09173.93981.09323.76982.41584.99373.77354.03261.78131.7711
H112.85482.18972.70051.10073.43022.55053.77352.32122.69021.78131.7803
H122.72642.09773.12361.09412.74792.97214.03262.69023.65811.77111.7803

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 115.711 N1 N2 H6 107.785
N1 C3 H7 107.864 N1 C3 H8 115.372
N1 C3 H9 108.278 N2 N1 C3 115.711
N2 N1 H5 107.785 N2 C4 H10 107.864
N2 C4 H11 115.372 N2 C4 H12 108.278
C3 N1 H5 112.593 C4 N2 H6 112.593
H7 C3 H8 108.571 H7 C3 H9 108.136
H8 C3 H9 108.413 H10 C4 H11 108.571
H10 C4 H12 108.136 H11 C4 H12 108.413
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.466      
2 N -0.466      
3 C -0.414      
4 C -0.414      
5 H 0.298      
6 H 0.298      
7 H 0.209      
8 H 0.169      
9 H 0.203      
10 H 0.209      
11 H 0.169      
12 H 0.203      


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 1.813 1.813
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.732 -2.013 0.000
y -2.013 -25.407 0.000
z 0.000 0.000 -29.338
Traceless
 xyz
x 3.641 -2.013 0.000
y -2.013 1.128 0.000
z 0.000 0.000 -4.769
Polar
3z2-r2-9.538
x2-y21.675
xy-2.013
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.584 -0.310 0.000
y -0.310 5.859 0.000
z 0.000 0.000 4.443


<r2> (average value of r2) Å2
<r2> 92.519
(<r2>)1/2 9.619