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

using model chemistry: LSDA/aug-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 LSDA/aug-cc-pVDZ
 hartrees
Energy at 0K-189.493252
Energy at 298.15K-189.503466
Nuclear repulsion energy137.735628
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 LSDA/aug-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 3423 3384 1.80      
2 A 3059 3024 1.12      
3 A 2994 2960 2.05      
4 A 2903 2870 126.55      
5 A 1466 1450 2.40      
6 A 1414 1398 1.72      
7 A 1384 1369 0.63      
8 A 1347 1332 0.67      
9 A 1233 1219 9.68      
10 A 1146 1133 0.88      
11 A 1079 1067 0.19      
12 A 918 908 1.50      
13 A 692 684 159.38      
14 A 339 335 12.85      
15 A 285 282 0.13      
16 A 184 182 0.09      
17 B 3440 3401 3.81      
18 B 3059 3024 28.10      
19 B 2995 2962 45.62      
20 B 2889 2856 9.16      
21 B 1427 1411 13.26      
22 B 1383 1368 11.34      
23 B 1369 1354 11.12      
24 B 1336 1320 4.73      
25 B 1142 1129 5.86      
26 B 1082 1070 3.86      
27 B 1014 1002 3.90      
28 B 675 667 41.75      
29 B 500 494 3.74      
30 B 211 209 1.35      

Unscaled Zero Point Vibrational Energy (zpe) 23193.6 cm-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 22931.5 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 LSDA/aug-cc-pVDZ
ABC
0.49814 0.19184 0.15709

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.155 0.682 -0.677
N2 0.155 -0.682 -0.677
C3 0.155 1.413 0.526
C4 -0.155 -1.413 0.526
H5 -1.139 0.791 -0.945
H6 1.139 -0.791 -0.945
H7 -0.132 2.471 0.376
H8 -0.348 1.047 1.453
H9 1.250 1.387 0.700
H10 0.132 -2.471 0.376
H11 0.348 -1.047 1.453
H12 -1.250 -1.387 0.700

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.39841.44142.41561.02571.97842.07582.16932.09033.33602.78852.7163
N21.39842.41561.44141.97841.02573.33602.78852.71632.07582.16932.0903
C31.44142.41562.84272.05542.82631.10641.11621.10953.88652.63533.1378
C42.41561.44142.84272.82632.05543.88652.63533.13781.10641.11621.1095
H51.02571.97842.05542.82632.77312.36212.53752.96163.74133.36682.7319
H61.97841.02572.82632.05542.77313.74133.36682.73192.36212.53752.9616
H72.07583.33601.10643.88652.36213.74131.79841.78634.94853.70974.0298
H82.16932.78851.11622.63532.53753.36681.79841.79913.70972.20602.7024
H92.09032.71631.10953.13782.96162.73191.78631.79914.02982.70243.7350
H103.33602.07583.88651.10643.74132.36214.94853.70974.02981.79841.7863
H112.78852.16932.63531.11623.36682.53753.70972.20602.70241.79841.7991
H122.71632.09033.13781.10952.73192.96164.02982.70243.73501.78631.7991

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 116.550 N1 N2 H6 108.424
N1 C3 H7 108.405 N1 C3 H8 115.441
N1 C3 H9 109.369 N2 N1 C3 116.550
N2 N1 H5 108.424 N2 C4 H10 108.405
N2 C4 H11 115.441 N2 C4 H12 109.369
C3 N1 H5 111.733 C4 N2 H6 111.733
H7 C3 H8 108.030 H7 C3 H9 107.444
H8 C3 H9 107.873 H10 C4 H11 108.030
H10 C4 H12 107.444 H11 C4 H12 107.873
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.004      
2 N -0.004      
3 C 0.845      
4 C 0.845      
5 H -0.070      
6 H -0.070      
7 H -0.332      
8 H -0.186      
9 H -0.254      
10 H -0.332      
11 H -0.186      
12 H -0.254      


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 1.330 1.330
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.795 -1.743 0.000
y -1.743 -26.507 0.000
z 0.000 0.000 -30.348
Traceless
 xyz
x 3.633 -1.743 0.000
y -1.743 1.064 0.000
z 0.000 0.000 -4.697
Polar
3z2-r2-9.393
x2-y21.712
xy-1.743
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.728 -0.142 0.000
y -0.142 8.527 0.000
z 0.000 0.000 7.387


<r2> (average value of r2) Å2
<r2> 90.590
(<r2>)1/2 9.518