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

using model chemistry: LSDA/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 LSDA/3-21G*
 hartrees
Energy at 0K-188.423819
Energy at 298.15K-188.433855
Nuclear repulsion energy136.505749
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/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 3366 3306 0.63      
2 A 3055 3000 1.53      
3 A 2990 2936 1.11      
4 A 2877 2825 139.08      
5 A 1518 1490 4.00      
6 A 1494 1467 6.00      
7 A 1483 1456 0.01      
8 A 1427 1401 1.42      
9 A 1226 1204 15.51      
10 A 1125 1105 3.54      
11 A 1109 1089 12.70      
12 A 933 916 11.99      
13 A 577 567 195.04      
14 A 333 327 26.33      
15 A 282 277 2.14      
16 A 164 161 0.01      
17 B 3383 3322 0.38      
18 B 3055 3000 30.22      
19 B 2992 2938 60.39      
20 B 2858 2806 9.50      
21 B 1527 1500 19.54      
22 B 1468 1442 23.59      
23 B 1424 1398 1.80      
24 B 1407 1381 3.46      
25 B 1139 1119 14.85      
26 B 1111 1091 7.20      
27 B 1006 988 0.97      
28 B 599 588 45.03      
29 B 458 450 17.19      
30 B 211 208 3.31      

Unscaled Zero Point Vibrational Energy (zpe) 23297.4 cm-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 22878.0 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/3-21G*
ABC
0.48952 0.18749 0.15416

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.170 0.691 -0.678
N2 0.170 -0.691 -0.678
C3 0.170 1.428 0.530
C4 -0.170 -1.428 0.530
H5 -1.152 0.806 -0.968
H6 1.152 -0.806 -0.968
H7 -0.161 2.474 0.406
H8 -0.267 1.039 1.480
H9 1.270 1.438 0.649
H10 0.161 -2.474 0.406
H11 0.267 -1.039 1.480
H12 -1.270 -1.438 0.649

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42291.45512.43891.03032.01772.08642.18852.09553.36142.80042.7390
N21.42292.43891.45512.01771.03033.36142.80042.73902.08642.18852.0955
C31.45512.43892.87602.09232.86331.10391.11641.10633.90372.64553.2091
C42.43891.45512.87602.86332.09233.90372.64553.20911.10391.11641.1063
H51.03032.01772.09232.86332.81122.37722.61412.97963.79053.37832.7685
H62.01771.03032.86332.09232.81123.79053.37832.76852.37722.61412.9796
H72.08643.36141.10393.90372.37723.79051.79591.78324.95803.69824.0727
H82.18852.80041.11642.64552.61413.37831.79591.79213.69822.14532.7980
H92.09552.73901.10633.20912.97962.76851.78321.79214.07272.79803.8361
H103.36142.08643.90371.10393.79052.37724.95803.69824.07271.79591.7832
H112.80042.18852.64551.11643.37832.61413.69822.14532.79801.79591.7921
H122.73902.09553.20911.10632.76852.97964.07272.79803.83611.78321.7921

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 115.861 N1 N2 H6 109.625
N1 C3 H7 108.461 N1 C3 H8 116.035
N1 C3 H9 109.034 N2 N1 C3 115.861
N2 N1 H5 109.625 N2 C4 H10 108.461
N2 C4 H11 116.035 N2 C4 H12 109.034
C3 N1 H5 113.569 C4 N2 H6 113.569
H7 C3 H8 107.964 H7 C3 H9 107.572
H8 C3 H9 107.475 H10 C4 H11 107.964
H10 C4 H12 107.572 H11 C4 H12 107.475
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.428      
2 N -0.428      
3 C -0.493      
4 C -0.493      
5 H 0.300      
6 H 0.300      
7 H 0.222      
8 H 0.181      
9 H 0.218      
10 H 0.222      
11 H 0.181      
12 H 0.218      


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 1.321 1.321
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.602 -2.075 0.000
y -2.075 -25.365 0.000
z 0.000 0.000 -29.062
Traceless
 xyz
x 3.612 -2.075 0.000
y -2.075 0.967 0.000
z 0.000 0.000 -4.579
Polar
3z2-r2-9.157
x2-y21.763
xy-2.075
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.780 -0.302 0.000
y -0.302 6.152 0.000
z 0.000 0.000 4.726


<r2> (average value of r2) Å2
<r2> 91.283
(<r2>)1/2 9.554