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

using model chemistry: B3LYP/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-190.573840
Energy at 298.15K-190.584129
Nuclear repulsion energy136.709681
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/cc-pVQZ
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 3512 3402 0.61      
2 A 3089 2992 2.23      
3 A 3047 2952 2.80      
4 A 2978 2885 125.05      
5 A 1546 1497 1.27      
6 A 1517 1470 0.61      
7 A 1490 1444 0.01      
8 A 1449 1404 0.01      
9 A 1252 1213 10.38      
10 A 1143 1107 0.17      
11 A 1120 1085 2.66      
12 A 930 901 14.91      
13 A 709 687 141.50      
14 A 336 326 10.56      
15 A 291 282 0.30      
16 A 175 169 0.27      
17 B 3530 3420 1.68      
18 B 3088 2992 52.53      
19 B 3047 2952 67.35      
20 B 2962 2870 9.22      
21 B 1520 1472 12.45      
22 B 1482 1435 14.49      
23 B 1459 1414 0.17      
24 B 1437 1392 0.18      
25 B 1172 1135 3.06      
26 B 1131 1096 15.48      
27 B 1012 980 0.16      
28 B 734 711 34.99      
29 B 505 490 2.69      
30 B 215 208 1.16      

Unscaled Zero Point Vibrational Energy (zpe) 23937.3 cm-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 23190.4 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/cc-pVQZ
ABC
0.50375 0.18310 0.15172

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVQZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.161 0.691 -0.674
N2 0.161 -0.691 -0.674
C3 0.161 1.457 0.525
C4 -0.161 -1.457 0.525
H5 -1.140 0.776 -0.909
H6 1.140 -0.776 -0.909
H7 -0.135 2.492 0.352
H8 -0.324 1.114 1.446
H9 1.241 1.444 0.684
H10 0.135 -2.492 0.352
H11 0.324 -1.114 1.446
H12 -1.241 -1.444 0.684

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.41891.45892.45991.01051.97492.07272.16862.09213.35692.82692.7509
N21.41892.45991.45891.97491.01053.35692.82692.75092.07272.16862.0921
C31.45892.45992.93172.05252.82831.08981.09661.09123.95242.73633.2256
C42.45991.45892.93172.82832.05253.95242.73633.22561.08981.09661.0912
H51.01051.97492.05252.82832.75862.35462.51532.94153.72713.35642.7340
H61.97491.01052.82832.05252.75863.72713.35642.73402.35462.51532.9415
H72.07273.35691.08983.95242.35463.72711.76931.76054.99033.79614.1012
H82.16862.82691.09662.73632.51533.35641.76931.77163.79612.32122.8220
H92.09212.75091.09123.22562.94152.73401.76051.77164.10122.82203.8070
H103.35692.07273.95241.08983.72712.35464.99033.79614.10121.76931.7605
H112.82692.16862.73631.09663.35642.51533.79612.32122.82201.76931.7716
H122.75092.09213.22561.09122.73402.94154.10122.82203.80701.76051.7716

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 117.465 N1 N2 H6 107.580
N1 C3 H7 107.952 N1 C3 H8 115.389
N1 C3 H9 109.410 N2 N1 C3 117.465
N2 N1 H5 107.580 N2 C4 H10 107.952
N2 C4 H11 115.389 N2 C4 H12 109.410
C3 N1 H5 111.140 C4 N2 H6 111.140
H7 C3 H8 108.037 H7 C3 H9 107.651
H8 C3 H9 108.144 H10 C4 H11 108.037
H10 C4 H12 107.651 H11 C4 H12 108.144
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.222      
2 N -0.222      
3 C -0.091      
4 C -0.091      
5 H 0.131      
6 H 0.131      
7 H 0.092      
8 H 0.027      
9 H 0.063      
10 H 0.092      
11 H 0.027      
12 H 0.063      


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 1.419 1.419
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.325 -1.646 0.000
y -1.646 -26.256 0.000
z 0.000 0.000 -29.946
Traceless
 xyz
x 3.776 -1.646 0.000
y -1.646 0.879 0.000
z 0.000 0.000 -4.655
Polar
3z2-r2-9.310
x2-y21.931
xy-1.646
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.059 -0.112 0.000
y -0.112 7.768 0.000
z 0.000 0.000 6.427


<r2> (average value of r2) Å2
<r2> 92.482
(<r2>)1/2 9.617