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

using model chemistry: B3PW91/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B3PW91/3-21G
 hartrees
Energy at 0K-189.360773
Energy at 298.15K-189.370934
Nuclear repulsion energy135.229658
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 B3PW91/3-21G
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 3455 3321 1.23      
2 A 3125 3004 2.05      
3 A 3081 2961 5.06      
4 A 2989 2873 115.35      
5 A 1581 1519 2.64      
6 A 1551 1491 1.29      
7 A 1547 1487 0.56      
8 A 1482 1425 0.38      
9 A 1254 1206 15.83      
10 A 1140 1096 6.28      
11 A 1101 1058 1.58      
12 A 942 906 31.54      
13 A 622 598 168.60      
14 A 329 316 14.72      
15 A 282 271 1.68      
16 A 166 160 0.26      
17 B 3474 3339 0.06      
18 B 3125 3004 46.02      
19 B 3081 2962 66.09      
20 B 2972 2857 10.18      
21 B 1579 1518 14.06      
22 B 1542 1482 21.85      
23 B 1468 1411 0.23      
24 B 1462 1405 1.18      
25 B 1165 1120 10.80      
26 B 1133 1089 20.60      
27 B 995 956 0.27      
28 B 683 656 42.31      
29 B 470 452 6.87      
30 B 217 208 2.16      

Unscaled Zero Point Vibrational Energy (zpe) 24006.2 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 23074.8 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 B3PW91/3-21G
ABC
0.48229 0.18208 0.14946

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.165 0.707 -0.691
N2 0.165 -0.707 -0.691
C3 0.165 1.454 0.541
C4 -0.165 -1.454 0.541
H5 -1.152 0.794 -0.942
H6 1.152 -0.794 -0.942
H7 -0.119 2.500 0.381
H8 -0.323 1.099 1.464
H9 1.250 1.419 0.690
H10 0.119 -2.500 0.381
H11 0.323 -1.099 1.464
H12 -1.250 -1.419 0.690

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.45191.47772.48721.02222.01252.09012.19632.10143.39372.85412.7571
N21.45192.48721.47772.01251.02223.39372.85412.75712.09012.19632.1014
C31.47772.48722.92672.09042.86801.09571.10351.09593.95792.71983.2058
C42.48721.47772.92672.86802.09043.95792.71983.20581.09571.10351.0959
H51.02222.01252.09042.86802.79812.39432.56352.97073.77073.39882.7510
H62.01251.02222.86802.09042.79813.77073.39882.75102.39432.56352.9707
H72.09013.39371.09573.95792.39433.77071.78261.77175.00643.78484.0907
H82.19632.85411.10352.71982.56353.39881.78261.78263.78482.29162.7924
H92.10142.75711.09593.20582.97072.75101.77171.78264.09072.79243.7816
H103.39372.09013.95791.09573.77072.39435.00643.78484.09071.78261.7717
H112.85412.19632.71981.10353.39882.56353.78482.29162.79241.78261.7826
H122.75712.10143.20581.09592.75102.97074.09072.79243.78161.77171.7826

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 116.200 N1 N2 H6 107.596
N1 C3 H7 107.694 N1 C3 H8 115.858
N1 C3 H9 108.569 N2 N1 C3 116.200
N2 N1 H5 107.596 N2 C4 H10 107.694
N2 C4 H11 115.858 N2 C4 H12 108.569
C3 N1 H5 112.194 C4 N2 H6 112.194
H7 C3 H8 108.299 H7 C3 H9 107.882
H8 C3 H9 108.285 H10 C4 H11 108.299
H10 C4 H12 107.882 H11 C4 H12 108.285
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.457      
2 N -0.457      
3 C -0.466      
4 C -0.466      
5 H 0.304      
6 H 0.304      
7 H 0.221      
8 H 0.183      
9 H 0.217      
10 H 0.221      
11 H 0.183      
12 H 0.217      


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 1.736 1.736
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.416 -1.974 0.000
y -1.974 -25.245 0.000
z 0.000 0.000 -29.209
Traceless
 xyz
x 3.811 -1.974 0.000
y -1.974 1.068 0.000
z 0.000 0.000 -4.879
Polar
3z2-r2-9.757
x2-y21.829
xy-1.974
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.663 -0.288 0.000
y -0.288 6.001 0.000
z 0.000 0.000 4.547


<r2> (average value of r2) Å2
<r2> 93.007
(<r2>)1/2 9.644