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

using model chemistry: B1B95/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B1B95/6-31G(2df,p)
 hartrees
Energy at 0K-190.391000
Energy at 298.15K-190.401328
Nuclear repulsion energy137.480401
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 B1B95/6-31G(2df,p)
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 3549 3399 0.22      
2 A 3129 2997 2.20      
3 A 3082 2951 6.54      
4 A 3001 2874 104.15      
5 A 1547 1482 1.34      
6 A 1514 1450 1.25      
7 A 1481 1418 0.00      
8 A 1438 1377 0.03      
9 A 1268 1214 12.68      
10 A 1158 1109 1.11      
11 A 1134 1086 0.17      
12 A 945 905 10.58      
13 A 733 702 142.57      
14 A 333 319 9.63      
15 A 310 297 0.36      
16 A 176 168 0.44      
17 B 3567 3416 1.70      
18 B 3129 2996 45.45      
19 B 3081 2951 66.47      
20 B 2986 2860 8.16      
21 B 1515 1450 10.30      
22 B 1474 1412 14.07      
23 B 1453 1392 0.21      
24 B 1423 1363 0.46      
25 B 1173 1124 4.04      
26 B 1132 1085 15.49      
27 B 1034 990 0.38      
28 B 758 726 33.32      
29 B 502 481 2.67      
30 B 217 208 1.03      

Unscaled Zero Point Vibrational Energy (zpe) 24119.5 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 23099.3 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 B1B95/6-31G(2df,p)
ABC
0.49975 0.18869 0.15500

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.157 0.688 -0.681
N2 0.157 -0.688 -0.681
C3 0.157 1.429 0.527
C4 -0.157 -1.429 0.527
H5 -1.141 0.770 -0.900
H6 1.141 -0.770 -0.900
H7 -0.117 2.474 0.366
H8 -0.347 1.083 1.441
H9 1.236 1.393 0.702
H10 0.117 -2.474 0.366
H11 0.347 -1.083 1.441
H12 -1.236 -1.393 0.702

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.41111.45172.43751.01181.96442.07142.16732.08643.34262.80962.7222
N21.41112.43751.45171.96441.01183.34262.80962.72222.07142.16732.0864
C31.45172.43752.87562.03842.80011.09251.09991.09433.90722.68003.1523
C42.43751.45172.87562.80012.03843.90722.68003.15231.09251.09991.0943
H51.01181.96442.03842.80012.75382.35722.49192.93403.70323.33572.6934
H61.96441.01182.80012.03842.75383.70323.33572.69342.35722.49192.9340
H72.07143.34261.09253.90722.35723.70321.77351.76494.95453.74504.0402
H82.16732.80961.09992.68002.49193.33571.77351.77423.74502.27382.7327
H92.08642.72221.09433.15232.93402.69341.76491.77424.04022.73273.7251
H103.34262.07143.90721.09253.70322.35724.95453.74504.04021.77351.7649
H112.80962.16732.68001.09993.33572.49193.74502.27382.73271.77351.7742
H122.72222.08643.15231.09432.69342.93404.04022.73273.72511.76491.7742

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 116.732 N1 N2 H6 107.187
N1 C3 H7 108.179 N1 C3 H8 115.607
N1 C3 H9 109.261 N2 N1 C3 116.732
N2 N1 H5 107.187 N2 C4 H10 108.179
N2 C4 H11 115.607 N2 C4 H12 109.261
C3 N1 H5 110.390 C4 N2 H6 110.390
H7 C3 H8 107.981 H7 C3 H9 107.623
H8 C3 H9 107.920 H10 C4 H11 107.981
H10 C4 H12 107.623 H11 C4 H12 107.920
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.289      
2 N -0.289      
3 C -0.318      
4 C -0.318      
5 H 0.240      
6 H 0.240      
7 H 0.131      
8 H 0.108      
9 H 0.127      
10 H 0.131      
11 H 0.108      
12 H 0.127      


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 1.317 1.317
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.536 -1.686 0.000
y -1.686 -25.540 0.000
z 0.000 0.000 -28.901
Traceless
 xyz
x 3.685 -1.686 0.000
y -1.686 0.678 0.000
z 0.000 0.000 -4.363
Polar
3z2-r2-8.726
x2-y22.004
xy-1.686
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.250 -0.175 0.000
y -0.175 6.655 0.000
z 0.000 0.000 5.266


<r2> (average value of r2) Å2
<r2> 90.455
(<r2>)1/2 9.511