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: B97D3/aug-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 B97D3/aug-cc-pVTZ
 hartrees
Energy at 0K-190.442042
Energy at 298.15K-190.452273
HF Energy-190.442042
Nuclear repulsion energy136.276303
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 B97D3/aug-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 3441 3388 0.52      
2 A 3045 2998 2.10      
3 A 3000 2954 2.70      
4 A 2923 2878 144.12      
5 A 1517 1493 0.75      
6 A 1486 1464 0.59      
7 A 1455 1432 0.06      
8 A 1413 1392 0.04      
9 A 1221 1202 8.15      
10 A 1111 1094 0.06      
11 A 1060 1044 4.53      
12 A 915 901 18.18      
13 A 682 671 117.94      
14 A 331 326 9.53      
15 A 286 282 0.10      
16 A 178 175 0.38      
17 B 3460 3407 1.90      
18 B 3045 2998 58.96      
19 B 3001 2955 70.27      
20 B 2907 2863 12.10      
21 B 1486 1464 11.20      
22 B 1451 1428 14.90      
23 B 1426 1405 0.33      
24 B 1399 1378 0.23      
25 B 1140 1122 2.94      
26 B 1105 1088 14.59      
27 B 976 961 0.15      
28 B 737 726 31.13      
29 B 496 488 1.99      
30 B 215 211 0.99      

Unscaled Zero Point Vibrational Energy (zpe) 23452.0 cm-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 23093.2 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 B97D3/aug-cc-pVTZ
ABC
0.49518 0.18362 0.15138

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.159 0.695 -0.684
N2 0.159 -0.695 -0.684
C3 0.159 1.452 0.530
C4 -0.159 -1.452 0.530
H5 -1.148 0.770 -0.900
H6 1.148 -0.770 -0.900
H7 -0.121 2.496 0.357
H8 -0.347 1.108 1.447
H9 1.241 1.418 0.702
H10 0.121 -2.496 0.357
H11 0.347 -1.108 1.447
H12 -1.241 -1.418 0.702

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42681.46612.46751.01531.97572.08072.17922.09833.36912.83772.7492
N21.42682.46751.46611.97571.01533.36912.83772.74922.08072.17922.0983
C31.46612.46752.92212.05442.82201.09481.10201.09593.95282.72633.1982
C42.46751.46612.92212.82202.05443.95282.72633.19821.09481.10201.0959
H51.01531.97572.05442.82202.76522.36972.50322.94843.72313.35732.7132
H61.97571.01532.82202.05442.76523.72313.35732.71322.36972.50322.9484
H72.08073.36911.09483.95282.36973.72311.77931.77114.99873.79494.0860
H82.17922.83771.10202.72632.50323.35731.77931.78083.79492.32242.7817
H92.09832.74921.09593.19822.94842.71321.77111.78084.08602.78173.7686
H103.36912.08073.95281.09483.72312.36974.99873.79494.08601.77931.7711
H112.83772.17922.72631.10203.35732.50323.79492.32242.78171.77931.7808
H122.74922.09833.19821.09592.71322.94844.08602.78173.76861.77111.7808

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 117.061 N1 N2 H6 106.788
N1 C3 H7 107.799 N1 C3 H8 115.376
N1 C3 H9 109.118 N2 N1 C3 117.061
N2 N1 H5 106.788 N2 C4 H10 107.799
N2 C4 H11 115.376 N2 C4 H12 109.118
C3 N1 H5 110.450 C4 N2 H6 110.450
H7 C3 H8 108.182 H7 C3 H9 107.895
H8 C3 H9 108.240 H10 C4 H11 108.182
H10 C4 H12 107.895 H11 C4 H12 108.240
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.109      
2 N -0.109      
3 C -0.383      
4 C -0.383      
5 H -0.016      
6 H -0.016      
7 H 0.131      
8 H 0.180      
9 H 0.197      
10 H 0.131      
11 H 0.180      
12 H 0.197      


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 1.498 1.498
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.348 -1.626 0.000
y -1.626 -26.412 0.000
z 0.000 0.000 -30.261
Traceless
 xyz
x 3.988 -1.626 0.000
y -1.626 0.893 0.000
z 0.000 0.000 -4.881
Polar
3z2-r2-9.763
x2-y22.063
xy-1.626
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.528 -0.095 0.000
y -0.095 8.478 0.000
z 0.000 0.000 7.285


<r2> (average value of r2) Å2
<r2> 92.704
(<r2>)1/2 9.628