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

using model chemistry: B2PLYP/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B2PLYP/6-31G*
 hartrees
Energy at 0K-190.242874
Energy at 298.15K-190.253281
HF Energy-190.048639
Nuclear repulsion energy136.610057
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 B2PLYP/6-31G*
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 3528 3348 0.68      
2 A 3159 2999 2.50      
3 A 3116 2958 8.79      
4 A 3040 2886 107.46      
5 A 1582 1502 1.71      
6 A 1567 1488 0.60      
7 A 1540 1462 0.15      
8 A 1492 1416 0.07      
9 A 1289 1223 15.67      
10 A 1170 1110 0.39      
11 A 1149 1091 1.46      
12 A 957 909 27.34      
13 A 748 710 143.54      
14 A 342 325 9.83      
15 A 317 301 0.04      
16 A 184 175 0.85      
17 B 3545 3365 1.07      
18 B 3159 2999 54.56      
19 B 3116 2958 73.05      
20 B 3024 2870 8.15      
21 B 1566 1487 10.47      
22 B 1532 1455 13.56      
23 B 1489 1413 0.26      
24 B 1474 1399 0.64      
25 B 1197 1136 2.81      
26 B 1160 1101 23.08      
27 B 1037 984 0.02      
28 B 800 760 36.31      
29 B 512 486 2.45      
30 B 231 220 1.17      

Unscaled Zero Point Vibrational Energy (zpe) 24510.6 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 23265.5 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 B2PLYP/6-31G*
ABC
0.49496 0.18547 0.15257

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.158 0.696 -0.686
N2 0.158 -0.696 -0.686
C3 0.158 1.443 0.531
C4 -0.158 -1.443 0.531
H5 -1.151 0.764 -0.891
H6 1.151 -0.764 -0.891
H7 -0.121 2.486 0.363
H8 -0.343 1.096 1.446
H9 1.239 1.408 0.699
H10 0.121 -2.486 0.363
H11 0.343 -1.096 1.446
H12 -1.239 -1.408 0.699

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42691.46222.46021.01611.97172.07562.17742.09193.36202.82992.7403
N21.42692.46021.46221.97171.01613.36202.82992.74032.07562.17742.0919
C31.46222.46022.90272.04822.80681.09321.09981.09423.93262.70523.1786
C42.46021.46222.90272.80682.04823.93262.70523.17861.09321.09981.0942
H51.01611.97172.04822.80682.76322.36612.49552.94153.70923.34012.6933
H61.97171.01612.80682.04822.76323.70923.34012.69332.36612.49552.9415
H72.07563.36201.09323.93262.36613.70921.77621.76794.97833.77114.0649
H82.17742.82991.09982.70522.49553.34011.77621.77663.77112.29682.7622
H92.09192.74031.09423.17862.94152.69331.76791.77664.06492.76223.7500
H103.36202.07563.93261.09323.70922.36614.97833.77114.06491.77621.7679
H112.82992.17742.70521.09983.34012.49553.77112.29682.76221.77621.7766
H122.74032.09193.17861.09422.69332.94154.06492.76223.75001.76791.7766

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 116.758 N1 N2 H6 106.410
N1 C3 H7 107.760 N1 C3 H8 115.678
N1 C3 H9 108.981 N2 N1 C3 116.758
N2 N1 H5 106.410 N2 C4 H10 107.760
N2 C4 H11 115.678 N2 C4 H12 108.981
C3 N1 H5 110.173 C4 N2 H6 110.173
H7 C3 H8 108.179 H7 C3 H9 107.852
H8 C3 H9 108.142 H10 C4 H11 108.179
H10 C4 H12 107.852 H11 C4 H12 108.142
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.468      
2 N -0.468      
3 C -0.306      
4 C -0.306      
5 H 0.323      
6 H 0.323      
7 H 0.161      
8 H 0.136      
9 H 0.154      
10 H 0.161      
11 H 0.136      
12 H 0.154      


Electric dipole moments


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 5.018 -0.223 0.000
y -0.223 6.272 0.000
z 0.000 0.000 4.898


<r2> (average value of r2) Å2
<r2> 91.746
(<r2>)1/2 9.578