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

using model chemistry: B3LYP/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 B3LYP/3-21G*
 hartrees
Energy at 0K-189.427930
Energy at 298.15K-189.438054
Nuclear repulsion energy134.687155
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/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 3416 3286 1.98      
2 A 3114 2996 2.10      
3 A 3073 2956 4.34      
4 A 2988 2875 115.82      
5 A 1585 1525 2.03      
6 A 1555 1496 0.06      
7 A 1547 1489 1.36      
8 A 1486 1430 0.02      
9 A 1250 1203 15.17      
10 A 1140 1096 5.52      
11 A 1074 1034 1.90      
12 A 938 902 35.04      
13 A 614 591 152.60      
14 A 326 313 14.00      
15 A 278 267 1.42      
16 A 162 156 0.50      
17 B 3436 3305 0.88      
18 B 3114 2996 49.53      
19 B 3074 2957 68.17      
20 B 2970 2857 9.75      
21 B 1584 1524 12.02      
22 B 1547 1488 19.31      
23 B 1470 1414 0.49      
24 B 1461 1405 0.97      
25 B 1162 1118 7.54      
26 B 1130 1087 22.47      
27 B 978 941 1.05      
28 B 691 665 39.16      
29 B 469 452 5.28      
30 B 217 209 1.83      

Unscaled Zero Point Vibrational Energy (zpe) 23924.2 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 23015.1 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/3-21G*
ABC
0.48057 0.17957 0.14785

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.168 0.711 -0.693
N2 0.168 -0.711 -0.693
C3 0.168 1.466 0.541
C4 -0.168 -1.466 0.541
H5 -1.162 0.787 -0.927
H6 1.162 -0.787 -0.927
H7 -0.126 2.508 0.382
H8 -0.309 1.108 1.468
H9 1.254 1.437 0.680
H10 0.126 -2.508 0.382
H11 0.309 -1.108 1.468
H12 -1.254 -1.437 0.680

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.46211.48492.50251.02372.01722.09432.20162.10563.40712.86472.7713
N21.46212.50251.48492.01721.02373.40712.86472.77132.09432.20162.1056
C31.48492.50252.95042.09412.86651.09481.10221.09503.97722.73883.2355
C42.50251.48492.95042.86652.09413.97722.73883.23551.09481.10221.0950
H51.02372.01722.09412.86652.80662.39792.56262.97343.77233.38962.7454
H62.01721.02372.86652.09412.80663.77233.38962.74542.39792.56262.9734
H72.09433.40711.09483.97722.39793.77231.78161.77195.02273.80034.1143
H82.20162.86471.10222.73882.56263.38961.78161.78123.80032.29992.8269
H92.10562.77131.09503.23552.97342.74541.77191.78124.11432.82693.8148
H103.40712.09433.97721.09483.77232.39795.02273.80034.11431.78161.7719
H112.86472.20162.73881.10223.38962.56263.80032.29992.82691.78161.7812
H122.77132.10563.23551.09502.74542.97344.11432.82693.81481.77191.7812

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 116.242 N1 N2 H6 107.164
N1 C3 H7 107.586 N1 C3 H8 115.847
N1 C3 H9 108.461 N2 N1 C3 116.242
N2 N1 H5 107.164 N2 C4 H10 107.586
N2 C4 H11 115.847 N2 C4 H12 108.461
C3 N1 H5 111.867 C4 N2 H6 111.867
H7 C3 H8 108.370 H7 C3 H9 108.019
H8 C3 H9 108.318 H10 C4 H11 108.370
H10 C4 H12 108.019 H11 C4 H12 108.318
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.435      
2 N -0.435      
3 C -0.409      
4 C -0.409      
5 H 0.286      
6 H 0.286      
7 H 0.199      
8 H 0.164      
9 H 0.195      
10 H 0.199      
11 H 0.164      
12 H 0.195      


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 1.754 1.754
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.543 -1.897 0.000
y -1.897 -25.443 0.000
z 0.000 0.000 -29.386
Traceless
 xyz
x 3.872 -1.897 0.000
y -1.897 1.021 0.000
z 0.000 0.000 -4.893
Polar
3z2-r2-9.786
x2-y21.900
xy-1.897
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.698 -0.286 0.000
y -0.286 6.062 0.000
z 0.000 0.000 4.533


<r2> (average value of r2) Å2
<r2> 93.869
(<r2>)1/2 9.689