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

using model chemistry: B3PW91/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B3PW91/cc-pVDZ
 hartrees
Energy at 0K-190.420000
Energy at 298.15K-190.430326
Nuclear repulsion energy136.683185
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 B3PW91/cc-pVDZ
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 3504 3382 0.28      
2 A 3119 3010 2.33      
3 A 3069 2962 7.60      
4 A 2982 2878 120.00      
5 A 1539 1485 1.26      
6 A 1487 1435 1.22      
7 A 1461 1410 0.03      
8 A 1422 1372 0.02      
9 A 1259 1215 13.08      
10 A 1153 1113 1.08      
11 A 1123 1084 0.04      
12 A 940 907 10.11      
13 A 730 705 145.76      
14 A 340 329 8.90      
15 A 290 280 0.53      
16 A 179 173 0.49      
17 B 3521 3398 1.17      
18 B 3119 3010 47.37      
19 B 3070 2962 71.14      
20 B 2967 2863 11.91      
21 B 1497 1444 9.91      
22 B 1450 1399 18.15      
23 B 1439 1388 1.80      
24 B 1408 1359 0.57      
25 B 1163 1122 4.75      
26 B 1121 1082 12.91      
27 B 1030 994 0.65      
28 B 759 733 32.76      
29 B 509 491 2.71      
30 B 221 213 1.25      

Unscaled Zero Point Vibrational Energy (zpe) 23936.0 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 23098.2 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 B3PW91/cc-pVDZ
ABC
0.50185 0.18430 0.15269

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.161 0.688 -0.677
N2 0.161 -0.688 -0.677
C3 0.161 1.449 0.522
C4 -0.161 -1.449 0.522
H5 -1.156 0.763 -0.887
H6 1.156 -0.763 -0.887
H7 -0.123 2.499 0.346
H8 -0.332 1.117 1.459
H9 1.251 1.427 0.689
H10 0.123 -2.499 0.346
H11 0.332 -1.117 1.459
H12 -1.251 -1.427 0.689

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.41241.45582.45001.01981.97022.08052.18492.09863.35882.83902.7434
N21.41242.45001.45581.97021.01983.35882.83902.74342.08052.18492.0986
C31.45582.45002.91602.04642.80501.10141.10961.10323.95202.73713.2085
C42.45001.45582.91602.80502.04643.95202.73713.20851.10141.10961.1032
H51.01981.97022.04642.80502.76972.36652.51092.95223.71433.35412.6998
H61.97021.01982.80502.04642.76973.71433.35412.69982.36652.51092.9522
H72.08053.35881.10143.95202.36653.71431.78621.77575.00383.81034.0992
H82.18492.83901.10962.73712.51093.35411.78621.78783.81032.33072.8123
H92.09862.74341.10323.20852.95222.69981.77571.78784.09922.81233.7958
H103.35882.08053.95201.10143.71432.36655.00383.81034.09921.78621.7757
H112.83902.18492.73711.10963.35412.51093.81032.33072.81231.78621.7878
H122.74342.09863.20851.10322.69982.95224.09922.81233.79581.77571.7878

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 117.330 N1 N2 H6 107.089
N1 C3 H7 108.095 N1 C3 H8 116.131
N1 C3 H9 109.411 N2 N1 C3 117.330
N2 N1 H5 107.089 N2 C4 H10 108.095
N2 C4 H11 116.131 N2 C4 H12 109.411
C3 N1 H5 110.263 C4 N2 H6 110.263
H7 C3 H8 107.774 H7 C3 H9 107.310
H8 C3 H9 107.785 H10 C4 H11 107.774
H10 C4 H12 107.310 H11 C4 H12 107.785
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.202      
2 N -0.202      
3 C -0.011      
4 C -0.011      
5 H 0.105      
6 H 0.105      
7 H 0.043      
8 H 0.026      
9 H 0.040      
10 H 0.043      
11 H 0.026      
12 H 0.040      


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 1.292 1.292
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.669 -1.649 0.000
y -1.649 -25.689 0.000
z 0.000 0.000 -29.092
Traceless
 xyz
x 3.722 -1.649 0.000
y -1.649 0.691 0.000
z 0.000 0.000 -4.413
Polar
3z2-r2-8.826
x2-y22.021
xy-1.649
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.286 -0.176 0.000
y -0.176 6.745 0.000
z 0.000 0.000 5.288


<r2> (average value of r2) Å2
<r2> 91.795
(<r2>)1/2 9.581