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

using model chemistry: B3PW91/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B3PW91/6-31G*
 hartrees
Energy at 0K-190.407987
Energy at 298.15K-190.418337
Nuclear repulsion energy136.872245
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 B3PW91/6-31G*
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 3525 3373 0.84      
2 A 3133 2998 2.61      
3 A 3086 2952 5.40      
4 A 3002 2872 124.29      
5 A 1572 1504 1.58      
6 A 1543 1476 1.13      
7 A 1514 1449 0.07      
8 A 1469 1405 0.00      
9 A 1280 1224 14.56      
10 A 1160 1110 1.44      
11 A 1148 1098 0.02      
12 A 952 911 17.04      
13 A 737 705 162.64      
14 A 341 326 10.67      
15 A 305 292 0.28      
16 A 184 176 0.50      
17 B 3542 3389 1.54      
18 B 3133 2997 54.52      
19 B 3086 2953 76.90      
20 B 2987 2857 10.21      
21 B 1545 1478 11.46      
22 B 1506 1441 15.82      
23 B 1478 1414 0.21      
24 B 1452 1389 0.57      
25 B 1185 1133 5.41      
26 B 1145 1096 18.04      
27 B 1036 991 0.21      
28 B 769 735 38.13      
29 B 508 486 2.88      
30 B 224 214 1.43      

Unscaled Zero Point Vibrational Energy (zpe) 24272.3 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 23221.3 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 B3PW91/6-31G*
ABC
0.50001 0.18556 0.15292

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.156 0.690 -0.680
N2 0.156 -0.690 -0.680
C3 0.156 1.444 0.527
C4 -0.156 -1.444 0.527
H5 -1.143 0.772 -0.906
H6 1.143 -0.772 -0.906
H7 -0.130 2.488 0.355
H8 -0.343 1.103 1.450
H9 1.239 1.422 0.699
H10 0.130 -2.488 0.355
H11 0.343 -1.103 1.450
H12 -1.239 -1.422 0.699

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.41451.45652.45141.01591.96852.07452.17702.09293.35412.82762.7442
N21.41452.45141.45651.96851.01593.35412.82762.74422.07452.17702.0929
C31.45652.45142.90532.04732.81771.09551.10341.09683.93582.71533.1918
C42.45141.45652.90532.81772.04733.93582.71533.19181.09551.10341.0968
H51.01591.96852.04732.81772.75822.35802.51002.94443.71993.35722.7197
H61.96851.01592.81772.04732.75823.71993.35722.71972.35802.51002.9444
H72.07453.35411.09553.93582.35803.71991.77831.76874.98233.78314.0781
H82.17702.82761.10342.71532.51003.35721.77831.77963.78312.30902.7819
H92.09292.74421.09683.19182.94442.71971.76871.77964.07812.78193.7713
H103.35412.07453.93581.09553.71992.35804.98233.78314.07811.77831.7687
H112.82762.17702.71531.10343.35722.51003.78312.30902.78191.77831.7796
H122.74422.09293.19181.09682.71972.94444.07812.78193.77131.76871.7796

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 117.260 N1 N2 H6 107.040
N1 C3 H7 107.929 N1 C3 H8 115.837
N1 C3 H9 109.297 N2 N1 C3 117.260
N2 N1 H5 107.040 N2 C4 H10 107.929
N2 C4 H11 115.837 N2 C4 H12 109.297
C3 N1 H5 110.535 C4 N2 H6 110.535
H7 C3 H8 107.949 H7 C3 H9 107.570
H8 C3 H9 107.970 H10 C4 H11 107.949
H10 C4 H12 107.570 H11 C4 H12 107.970
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.448      
2 N -0.448      
3 C -0.370      
4 C -0.370      
5 H 0.325      
6 H 0.325      
7 H 0.175      
8 H 0.148      
9 H 0.170      
10 H 0.175      
11 H 0.148      
12 H 0.170      


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 1.512 1.512
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.508 -1.817 0.000
y -1.817 -25.551 0.000
z 0.000 0.000 -29.240
Traceless
 xyz
x 3.888 -1.817 0.000
y -1.817 0.823 0.000
z 0.000 0.000 -4.710
Polar
3z2-r2-9.421
x2-y22.043
xy-1.817
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.051 -0.222 0.000
y -0.222 6.373 0.000
z 0.000 0.000 4.998


<r2> (average value of r2) Å2
<r2> 91.488
(<r2>)1/2 9.565