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

using model chemistry: B3LYP/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 B3LYP/6-311G*
 hartrees
Energy at 0K-190.523746
Energy at 298.15K-190.534094
Nuclear repulsion energy136.494019
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 B3LYP/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 3511 3393 0.78      
2 A 3095 2991 3.63      
3 A 3054 2951 3.32      
4 A 2976 2876 142.64      
5 A 1575 1522 1.43      
6 A 1537 1485 1.10      
7 A 1506 1455 0.00      
8 A 1462 1413 0.03      
9 A 1268 1226 13.51      
10 A 1147 1108 0.07      
11 A 1123 1085 2.10      
12 A 941 909 23.14      
13 A 724 699 156.10      
14 A 339 327 10.26      
15 A 302 292 0.35      
16 A 186 180 0.45      
17 B 3529 3410 2.52      
18 B 3095 2991 71.71      
19 B 3055 2952 88.53      
20 B 2959 2859 13.75      
21 B 1539 1487 11.87      
22 B 1500 1450 18.25      
23 B 1482 1432 0.69      
24 B 1448 1400 0.87      
25 B 1178 1138 4.28      
26 B 1141 1103 17.57      
27 B 1015 981 0.08      
28 B 758 733 38.17      
29 B 506 489 2.83      
30 B 223 216 1.37      

Unscaled Zero Point Vibrational Energy (zpe) 24087.2 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 23275.5 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 B3LYP/6-311G*
ABC
0.49770 0.18403 0.15158

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.156 0.694 -0.682
N2 0.156 -0.694 -0.682
C3 0.156 1.451 0.530
C4 -0.156 -1.451 0.530
H5 -1.138 0.782 -0.916
H6 1.138 -0.782 -0.916
H7 -0.110 2.496 0.351
H8 -0.358 1.119 1.445
H9 1.234 1.413 0.713
H10 0.110 -2.496 0.351
H11 0.358 -1.119 1.445
H12 -1.234 -1.413 0.713

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42171.46232.46321.01361.97662.07822.17772.09653.36352.84092.7470
N21.42172.46321.46231.97661.01363.36352.84092.74702.07822.17772.0965
C31.46232.46322.91952.05242.83601.09301.10061.09413.95212.73623.1893
C42.46321.46232.91952.83602.05243.95212.73623.18931.09301.10061.0941
H51.01361.97662.05242.83602.76182.36662.50912.94613.73013.38022.7357
H61.97661.01362.83602.05242.76183.73013.38022.73572.36662.50912.9461
H72.07823.36351.09303.95212.36663.73011.77551.76394.99763.80634.0839
H82.17772.84091.10062.73622.50913.38021.77551.77583.80632.35022.7779
H92.09652.74701.09413.18932.94612.73571.76391.77584.08392.77793.7521
H103.36352.07823.95211.09303.73012.36664.99763.80634.08391.77551.7639
H112.84092.17772.73621.10063.38022.50913.80632.35022.77791.77551.7758
H122.74702.09653.18931.09412.73572.94614.08392.77793.75211.76391.7758

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 117.313 N1 N2 H6 107.331
N1 C3 H7 107.967 N1 C3 H8 115.636
N1 C3 H9 109.342 N2 N1 C3 117.313
N2 N1 H5 107.331 N2 C4 H10 107.967
N2 C4 H11 115.636 N2 C4 H12 109.342
C3 N1 H5 110.675 C4 N2 H6 110.675
H7 C3 H8 108.075 H7 C3 H9 107.509
H8 C3 H9 108.029 H10 C4 H11 108.075
H10 C4 H12 107.509 H11 C4 H12 108.029
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.416      
2 N -0.416      
3 C -0.491      
4 C -0.491      
5 H 0.308      
6 H 0.308      
7 H 0.209      
8 H 0.186      
9 H 0.204      
10 H 0.209      
11 H 0.186      
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 1.480 1.480
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.119 -1.888 0.000
y -1.888 -26.214 0.000
z 0.000 0.000 -29.876
Traceless
 xyz
x 3.926 -1.888 0.000
y -1.888 0.784 0.000
z 0.000 0.000 -4.710
Polar
3z2-r2-9.421
x2-y22.095
xy-1.888
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.366 -0.192 0.000
y -0.192 6.866 0.000
z 0.000 0.000 5.438


<r2> (average value of r2) Å2
<r2> 92.431
(<r2>)1/2 9.614