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

using model chemistry: M06-2X/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 M06-2X/6-31G*
 hartrees
Energy at 0K-190.376967
Energy at 298.15K-190.387385
HF Energy-190.376967
Nuclear repulsion energy137.245975
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 M06-2X/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 3533 3346 0.42      
2 A 3161 2993 2.56      
3 A 3116 2951 9.52      
4 A 3045 2883 91.55      
5 A 1567 1484 2.53      
6 A 1550 1468 0.72      
7 A 1521 1441 0.06      
8 A 1471 1393 0.00      
9 A 1292 1223 16.22      
10 A 1182 1120 0.39      
11 A 1154 1093 0.35      
12 A 955 904 16.92      
13 A 770 729 159.93      
14 A 344 326 9.93      
15 A 321 304 0.26      
16 A 193 183 0.71      
17 B 3551 3363 1.66      
18 B 3160 2993 43.91      
19 B 3116 2950 64.52      
20 B 3031 2871 7.17      
21 B 1547 1465 11.36      
22 B 1517 1436 15.27      
23 B 1475 1397 0.31      
24 B 1453 1376 0.79      
25 B 1191 1128 4.27      
26 B 1152 1091 21.70      
27 B 1049 993 0.52      
28 B 790 748 37.74      
29 B 513 486 2.75      
30 B 223 211 0.99      

Unscaled Zero Point Vibrational Energy (zpe) 24470.6 cm-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 23173.7 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 M06-2X/6-31G*
ABC
0.49251 0.18985 0.15495

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.154 0.691 -0.689
N2 0.154 -0.691 -0.689
C3 0.154 1.423 0.534
C4 -0.154 -1.423 0.534
H5 -1.141 0.774 -0.913
H6 1.141 -0.774 -0.913
H7 -0.091 2.476 0.369
H8 -0.378 1.082 1.435
H9 1.230 1.355 0.726
H10 0.091 -2.476 0.369
H11 0.378 -1.082 1.435
H12 -1.230 -1.355 0.726

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.41661.45712.44211.01611.96802.07492.17092.08703.34792.81712.7104
N21.41662.44211.45711.96801.01613.34792.81712.71042.07492.17092.0870
C31.45712.44212.86212.04722.80941.09341.10071.09553.90252.67113.1088
C42.44211.45712.86212.80942.04723.90252.67113.10881.09341.10071.0955
H51.01611.96802.04722.80942.75722.37552.48832.94053.70383.35612.6878
H61.96801.01612.80942.04722.75723.70383.35612.68782.37552.48832.9405
H72.07493.34791.09343.90252.37553.70381.77861.76894.95473.74324.0120
H82.17092.81711.10072.67112.48833.35611.77861.77823.74322.29142.6764
H92.08702.71041.09553.10882.94052.68781.76891.77824.01202.67643.6592
H103.34792.07493.90251.09343.70382.37554.95473.74324.01201.77861.7689
H112.81712.17092.67111.10073.35612.48833.74322.29142.67641.77861.7782
H122.71042.08703.10881.09552.68782.94054.01202.67643.65921.76891.7782

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 116.376 N1 N2 H6 106.837
N1 C3 H7 108.032 N1 C3 H8 115.442
N1 C3 H9 108.861 N2 N1 C3 116.376
N2 N1 H5 106.837 N2 C4 H10 108.032
N2 C4 H11 115.442 N2 C4 H12 108.861
C3 N1 H5 110.466 C4 N2 H6 110.466
H7 C3 H8 108.314 H7 C3 H9 107.824
H8 C3 H9 108.130 H10 C4 H11 108.314
H10 C4 H12 107.824 H11 C4 H12 108.130
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.462      
2 N -0.462      
3 C -0.336      
4 C -0.336      
5 H 0.325      
6 H 0.325      
7 H 0.171      
8 H 0.140      
9 H 0.161      
10 H 0.171      
11 H 0.140      
12 H 0.161      


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 1.595 1.595
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.757 -1.830 0.000
y -1.830 -25.783 0.000
z 0.000 0.000 -29.504
Traceless
 xyz
x 3.887 -1.830 0.000
y -1.830 0.847 0.000
z 0.000 0.000 -4.735
Polar
3z2-r2-9.469
x2-y22.027
xy-1.830
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.056 -0.235 0.000
y -0.235 6.282 0.000
z 0.000 0.000 4.938


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000