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

using model chemistry: wB97X-D/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at wB97X-D/6-311G**
 hartrees
Energy at 0K-190.472572
Energy at 298.15K-190.483005
HF Energy-190.472572
Nuclear repulsion energy137.114396
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 wB97X-D/6-311G**
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 3567 3412 0.05      
2 A 3125 2989 3.33      
3 A 3078 2944 5.25      
4 A 2997 2866 120.36      
5 A 1561 1493 1.90      
6 A 1528 1461 0.89      
7 A 1499 1434 0.11      
8 A 1457 1394 0.07      
9 A 1281 1226 12.48      
10 A 1170 1119 0.63      
11 A 1153 1102 0.28      
12 A 950 909 12.60      
13 A 747 715 161.37      
14 A 348 333 10.72      
15 A 312 298 0.00      
16 A 194 185 0.43      
17 B 3583 3427 1.65      
18 B 3124 2988 58.75      
19 B 3079 2945 76.24      
20 B 2983 2853 10.92      
21 B 1531 1464 13.35      
22 B 1491 1426 16.95      
23 B 1470 1406 0.35      
24 B 1445 1382 1.77      
25 B 1187 1136 5.11      
26 B 1146 1096 15.99      
27 B 1045 1000 0.07      
28 B 757 724 37.44      
29 B 522 500 3.19      
30 B 225 215 1.25      

Unscaled Zero Point Vibrational Energy (zpe) 24276.3 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 23220.3 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 wB97X-D/6-311G**
ABC
0.49903 0.18695 0.15374

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.161 0.683 -0.682
N2 0.161 -0.683 -0.682
C3 0.161 1.435 0.528
C4 -0.161 -1.435 0.528
H5 -1.144 0.789 -0.904
H6 1.144 -0.789 -0.904
H7 -0.087 2.484 0.348
H8 -0.363 1.109 1.441
H9 1.237 1.374 0.720
H10 0.087 -2.484 0.348
H11 0.363 -1.109 1.441
H12 -1.237 -1.374 0.720

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.40281.46012.43911.01361.97912.07582.17422.09603.33892.82652.7115
N21.40282.43911.46011.97911.01363.33892.82652.71152.07582.17422.0960
C31.46012.43912.88872.04152.82211.09201.10201.09473.92402.71083.1437
C42.43911.46012.88872.82212.04153.92402.71083.14371.09201.10201.0947
H51.01361.97912.04152.82212.77912.35722.49172.94003.71383.37192.7062
H61.97911.01362.82212.04152.77913.71383.37192.70622.35722.49172.9400
H72.07583.33891.09203.92402.35723.71381.77771.76644.97053.78214.0428
H82.17422.82651.10202.71082.49173.37191.77771.77463.78212.33382.7294
H92.09602.71151.09473.14372.94002.70621.76641.77464.04282.72943.6974
H103.33892.07583.92401.09203.71382.35724.97053.78214.04281.77771.7664
H112.82652.17422.71081.10203.37192.49173.78212.33382.72941.77771.7746
H122.71152.09603.14371.09472.70622.94004.04282.72943.69741.76641.7746

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 116.836 N1 N2 H6 108.912
N1 C3 H7 107.989 N1 C3 H8 115.407
N1 C3 H9 109.422 N2 N1 C3 116.836
N2 N1 H5 108.912 N2 C4 H10 107.989
N2 C4 H11 115.407 N2 C4 H12 109.422
C3 N1 H5 109.924 C4 N2 H6 109.924
H7 C3 H8 108.245 H7 C3 H9 107.759
H8 C3 H9 107.774 H10 C4 H11 108.245
H10 C4 H12 107.759 H11 C4 H12 107.774
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.329      
2 N -0.329      
3 C -0.216      
4 C -0.216      
5 H 0.211      
6 H 0.211      
7 H 0.121      
8 H 0.098      
9 H 0.114      
10 H 0.121      
11 H 0.098      
12 H 0.114      


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 1.519 1.519
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.827 -1.767 0.000
y -1.767 -25.727 0.000
z 0.000 0.000 -29.458
Traceless
 xyz
x 3.766 -1.767 0.000
y -1.767 0.915 0.000
z 0.000 0.000 -4.681
Polar
3z2-r2-9.362
x2-y21.900
xy-1.767
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.400 -0.180 0.000
y -0.180 6.758 0.000
z 0.000 0.000 5.440


<r2> (average value of r2) Å2
<r2> 91.219
(<r2>)1/2 9.551