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: TPSSh/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at TPSSh/cc-pVTZ
 hartrees
Energy at 0K-190.559605
Energy at 298.15K-190.569871
HF Energy-190.559605
Nuclear repulsion energy136.555125
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 TPSSh/cc-pVTZ
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 3488 3377 0.00      
2 A 3089 2991 2.58      
3 A 3047 2950 4.05      
4 A 2972 2878 127.17      
5 A 1541 1492 1.24      
6 A 1524 1475 0.73      
7 A 1495 1448 0.01      
8 A 1448 1402 0.00      
9 A 1249 1210 11.55      
10 A 1134 1098 0.03      
11 A 1101 1066 3.44      
12 A 930 900 20.17      
13 A 715 692 125.54      
14 A 322 311 8.37      
15 A 288 279 0.10      
16 A 171 166 0.42      
17 B 3507 3395 1.15      
18 B 3089 2991 58.94      
19 B 3047 2951 73.70      
20 B 2956 2863 9.42      
21 B 1525 1476 10.92      
22 B 1489 1442 12.71      
23 B 1448 1402 0.25      
24 B 1432 1386 0.60      
25 B 1166 1129 2.82      
26 B 1127 1091 17.75      
27 B 1002 970 0.06      
28 B 764 740 30.68      
29 B 491 475 2.25      
30 B 214 207 1.02      

Unscaled Zero Point Vibrational Energy (zpe) 23884.3 cm-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 23127.2 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 TPSSh/cc-pVTZ
ABC
0.49481 0.18514 0.15225

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.161 0.685 -0.680
N2 0.161 -0.685 -0.680
C3 0.161 1.452 0.527
C4 -0.161 -1.452 0.527
H5 -1.148 0.786 -0.898
H6 1.148 -0.786 -0.898
H7 -0.100 2.495 0.338
H8 -0.354 1.130 1.446
H9 1.238 1.404 0.713
H10 0.100 -2.495 0.338
H11 0.354 -1.130 1.446
H12 -1.238 -1.404 0.713

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.40821.46552.45471.01551.98092.07762.18022.10073.35012.84232.7325
N21.40822.45471.46551.98091.01553.35012.84232.73252.07762.18022.1007
C31.46552.45472.92202.04612.83071.09191.10151.09423.95252.74733.1858
C42.45471.46552.92202.83072.04613.95252.74733.18581.09191.10151.0942
H51.01551.98092.04612.83072.78162.35552.49842.94423.72193.37902.7201
H61.98091.01552.83072.04612.78163.72193.37902.72012.35552.49842.9442
H72.07763.35011.09193.95252.35553.72191.77651.76714.99493.81774.0793
H82.18022.84231.10152.74732.49843.37901.77651.77413.81772.36782.7819
H92.10072.73251.09423.18582.94422.72011.76711.77414.07932.78193.7439
H103.35012.07763.95251.09193.72192.35554.99493.81774.07931.77651.7671
H112.84232.18022.74731.10153.37902.49843.81772.36782.78191.77651.7741
H122.73252.10073.18581.09422.72012.94424.07932.78193.74391.76711.7741

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 117.336 N1 N2 H6 108.547
N1 C3 H7 107.770 N1 C3 H8 115.549
N1 C3 H9 109.450 N2 N1 C3 117.336
N2 N1 H5 108.547 N2 C4 H10 107.770
N2 C4 H11 115.549 N2 C4 H12 109.450
C3 N1 H5 109.785 C4 N2 H6 109.785
H7 C3 H8 108.175 H7 C3 H9 107.861
H8 C3 H9 107.793 H10 C4 H11 108.175
H10 C4 H12 107.861 H11 C4 H12 107.793
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.177      
2 N -0.177      
3 C -0.118      
4 C -0.118      
5 H 0.114      
6 H 0.114      
7 H 0.072      
8 H 0.043      
9 H 0.067      
10 H 0.072      
11 H 0.043      
12 H 0.067      


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 1.418 1.418
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.852 -0.141 0.000
y -0.141 7.551 0.000
z 0.000 0.000 6.095


<r2> (average value of r2) Å2
<r2> 91.940
(<r2>)1/2 9.589