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

using model chemistry: HF/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 HF/6-311G*
 hartrees
Energy at 0K-189.269068
Energy at 298.15K-189.279706
Nuclear repulsion energy137.894493
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 HF/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 3792 3430 0.43      
2 A 3251 2940 6.02      
3 A 3215 2907 8.46      
4 A 3155 2854 134.06      
5 A 1720 1556 1.75      
6 A 1659 1500 0.65      
7 A 1630 1474 0.04      
8 A 1590 1438 0.31      
9 A 1396 1263 16.73      
10 A 1274 1152 0.20      
11 A 1243 1125 3.19      
12 A 1003 907 17.89      
13 A 832 752 177.11      
14 A 364 329 9.90      
15 A 324 293 0.42      
16 A 196 177 0.67      
17 B 3810 3446 1.54      
18 B 3250 2940 105.66      
19 B 3215 2908 122.55      
20 B 3138 2838 12.47      
21 B 1661 1502 11.33      
22 B 1627 1472 15.74      
23 B 1616 1461 0.02      
24 B 1577 1426 1.12      
25 B 1294 1170 2.88      
26 B 1240 1122 25.05      
27 B 1116 1010 0.79      
28 B 829 750 37.79      
29 B 551 498 3.39      
30 B 239 216 1.29      

Unscaled Zero Point Vibrational Energy (zpe) 25904.2 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 23427.8 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 HF/6-311G*
ABC
0.50956 0.18717 0.15441

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.156 0.684 -0.672
N2 0.156 -0.684 -0.672
C3 0.156 1.441 0.523
C4 -0.156 -1.441 0.523
H5 -1.117 0.778 -0.917
H6 1.117 -0.778 -0.917
H7 -0.074 2.483 0.333
H8 -0.382 1.134 1.419
H9 1.219 1.372 0.728
H10 0.074 -2.483 0.333
H11 0.382 -1.134 1.419
H12 -1.219 -1.372 0.728

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.40261.44922.43800.99601.95422.06272.15042.07973.33032.82192.7044
N21.40262.43801.44921.95420.99603.33032.82192.70442.06272.15042.0797
C31.44922.43802.89952.03352.81461.08381.08941.08473.92982.73553.1383
C42.43801.44922.89952.81462.03353.92982.73553.13831.08381.08941.0847
H50.99601.95422.03352.81462.72302.35712.47412.91823.69013.37002.7086
H61.95420.99602.81462.03352.72303.69013.37002.70862.35712.47412.9182
H72.06273.33031.08383.92982.35713.69011.75911.75054.96833.80354.0406
H82.15042.82191.08942.73552.47413.37001.75911.76063.80352.39242.7305
H92.07972.70441.08473.13832.91822.70861.75051.76064.04062.73053.6710
H103.33032.06273.92981.08383.69012.35714.96833.80354.04061.75911.7505
H112.82192.15042.73551.08943.37002.47413.80352.39242.73051.75911.7606
H122.70442.07973.13831.08472.70862.91824.04062.73053.67101.75051.7606

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 117.483 N1 N2 H6 107.921
N1 C3 H7 108.177 N1 C3 H8 115.056
N1 C3 H9 109.481 N2 N1 C3 117.483
N2 N1 H5 107.921 N2 C4 H10 108.177
N2 C4 H11 115.056 N2 C4 H12 109.481
C3 N1 H5 111.179 C4 N2 H6 111.179
H7 C3 H8 108.083 H7 C3 H9 107.657
H8 C3 H9 108.147 H10 C4 H11 108.083
H10 C4 H12 107.657 H11 C4 H12 108.147
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.478      
2 N -0.478      
3 C -0.451      
4 C -0.451      
5 H 0.328      
6 H 0.328      
7 H 0.211      
8 H 0.187      
9 H 0.204      
10 H 0.211      
11 H 0.187      
12 H 0.204      


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 1.618 1.618
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.925 -1.890 0.000
y -1.890 -26.004 0.000
z 0.000 0.000 -29.713
Traceless
 xyz
x 3.934 -1.890 0.000
y -1.890 0.815 0.000
z 0.000 0.000 -4.749
Polar
3z2-r2-9.498
x2-y22.080
xy-1.890
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.990 -0.198 0.000
y -0.198 6.148 0.000
z 0.000 0.000 4.925


<r2> (average value of r2) Å2
<r2> 90.930
(<r2>)1/2 9.536