return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-190.450591
Energy at 298.15K-190.460694
Nuclear repulsion energy134.820199
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/LANL2DZ
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 3557 3419 0.14      
2 A 3132 3010 5.19      
3 A 3080 2960 10.53      
4 A 2985 2869 169.21      
5 A 1541 1481 3.25      
6 A 1530 1470 1.57      
7 A 1511 1453 0.39      
8 A 1472 1415 0.05      
9 A 1261 1212 11.92      
10 A 1151 1106 0.51      
11 A 1142 1098 3.57      
12 A 923 887 13.94      
13 A 635 611 224.03      
14 A 349 336 12.67      
15 A 262 252 3.28      
16 A 173 166 0.50      
17 B 3572 3434 1.16      
18 B 3131 3010 78.00      
19 B 3080 2961 104.01      
20 B 2970 2855 13.76      
21 B 1540 1481 15.70      
22 B 1500 1442 20.51      
23 B 1471 1414 1.80      
24 B 1458 1401 2.68      
25 B 1171 1125 11.47      
26 B 1130 1087 9.54      
27 B 1019 979 0.25      
28 B 607 583 41.75      
29 B 480 462 15.63      
30 B 203 195 2.27      

Unscaled Zero Point Vibrational Energy (zpe) 24018.0 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 23086.1 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/LANL2DZ
ABC
0.50172 0.17441 0.14565

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.167 0.694 -0.663
N2 0.167 -0.694 -0.663
C3 0.167 1.502 0.527
C4 -0.167 -1.502 0.527
H5 -1.118 0.826 -1.000
H6 1.118 -0.826 -1.000
H7 -0.134 2.538 0.331
H8 -0.318 1.174 1.465
H9 1.254 1.494 0.684
H10 0.134 -2.538 0.331
H11 0.318 -1.174 1.465
H12 -1.254 -1.494 0.684

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42871.47642.49791.01752.01952.09502.18652.11553.39552.87322.7906
N21.42872.49791.47642.01951.01753.39552.87322.79062.09502.18652.1155
C31.47642.49793.02202.10762.94191.09711.10571.09784.04472.83943.3198
C42.49791.47643.02202.94192.10764.04472.83943.31981.09711.10571.0978
H51.01752.01952.10762.94192.78062.38172.61492.98533.82883.48432.8707
H62.01951.01752.94192.10762.78063.82883.48432.87072.38172.61492.9853
H72.09503.39551.09714.04472.38173.82881.78311.77245.08353.90784.1999
H82.18652.87321.10572.83942.61493.48431.78311.78403.90782.43292.9334
H92.11552.79061.09783.31982.98532.87071.77241.78404.19992.93343.9014
H103.39552.09504.04471.09713.82882.38175.08353.90784.19991.78311.7724
H112.87322.18652.83941.10573.48432.61493.90782.43292.93341.78311.7840
H122.79062.11553.31981.09782.87072.98534.19992.93343.90141.77241.7840

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 118.584 N1 N2 H6 110.155
N1 C3 H7 108.079 N1 C3 H8 114.970
N1 C3 H9 109.652 N2 N1 C3 118.584
N2 N1 H5 110.155 N2 C4 H10 108.079
N2 C4 H11 114.970 N2 C4 H12 109.652
C3 N1 H5 114.092 C4 N2 H6 114.092
H7 C3 H8 108.087 H7 C3 H9 107.703
H8 C3 H9 108.116 H10 C4 H11 108.087
H10 C4 H12 107.703 H11 C4 H12 108.116
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.313      
2 N -0.313      
3 C -0.560      
4 C -0.560      
5 H 0.270      
6 H 0.270      
7 H 0.207      
8 H 0.187      
9 H 0.209      
10 H 0.207      
11 H 0.187      
12 H 0.209      


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 1.670 1.670
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.752 -2.003 0.000
y -2.003 -25.065 0.000
z 0.000 0.000 -29.212
Traceless
 xyz
x 3.386 -2.003 0.000
y -2.003 1.417 0.000
z 0.000 0.000 -4.803
Polar
3z2-r2-9.606
x2-y21.312
xy-2.003
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.858 -0.264 0.000
y -0.264 6.318 0.000
z 0.000 0.000 4.848


<r2> (average value of r2) Å2
<r2> 95.079
(<r2>)1/2 9.751