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

using model chemistry: TPSSh/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 TPSSh/6-31G*
 hartrees
Energy at 0K-190.484709
Energy at 298.15K-190.495028
HF Energy-190.484709
Nuclear repulsion energy136.326537
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/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 3473 3332 1.89      
2 A 3124 2997 2.78      
3 A 3078 2954 4.76      
4 A 2993 2872 135.20      
5 A 1567 1504 1.78      
6 A 1555 1492 0.61      
7 A 1527 1465 0.53      
8 A 1477 1417 0.24      
9 A 1271 1220 14.73      
10 A 1147 1101 0.16      
11 A 1118 1072 2.61      
12 A 947 908 27.79      
13 A 732 703 138.47      
14 A 330 316 8.82      
15 A 305 293 0.09      
16 A 179 171 0.77      
17 B 3491 3349 2.53      
18 B 3124 2997 66.14      
19 B 3079 2954 86.14      
20 B 2977 2856 11.09      
21 B 1555 1492 9.31      
22 B 1521 1460 12.64      
23 B 1471 1411 0.21      
24 B 1455 1396 1.62      
25 B 1180 1132 3.26      
26 B 1144 1097 22.75      
27 B 1014 973 0.05      
28 B 793 761 34.07      
29 B 495 475 2.25      
30 B 225 216 1.15      

Unscaled Zero Point Vibrational Energy (zpe) 24173.3 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 23191.9 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/6-31G*
ABC
0.49072 0.18545 0.15205

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.159 0.687 -0.683
N2 0.159 -0.687 -0.683
C3 0.159 1.450 0.529
C4 -0.159 -1.450 0.529
H5 -1.150 0.787 -0.902
H6 1.150 -0.787 -0.902
H7 -0.101 2.496 0.343
H8 -0.357 1.126 1.451
H9 1.238 1.400 0.716
H10 0.101 -2.496 0.343
H11 0.357 -1.126 1.451
H12 -1.238 -1.400 0.716

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.41001.46772.45691.01991.98342.08142.18832.10223.35492.84782.7344
N21.41002.45691.46771.98341.01993.35492.84782.73442.08142.18832.1022
C31.46772.45692.91702.05002.83481.09431.10491.09653.95112.74303.1789
C42.45691.46772.91702.83482.05003.95112.74303.17891.09431.10491.0965
H51.01991.98342.05002.83482.78722.36092.50642.94933.72813.38702.7220
H61.98341.01992.83482.05002.78723.72813.38702.72202.36092.50642.9493
H72.08143.35491.09433.95112.36093.72811.78061.77084.99693.81584.0756
H82.18832.84781.10492.74302.50643.38701.78061.77783.81582.36292.7739
H92.10222.73441.09653.17892.94932.72201.77081.77784.07562.77393.7373
H103.35492.08143.95111.09433.72812.36094.99693.81584.07561.78061.7708
H112.84782.18832.74301.10493.38702.50643.81582.36292.77391.78061.7778
H122.73442.10223.17891.09652.72202.94934.07562.77393.73731.77081.7778

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 117.234 N1 N2 H6 108.356
N1 C3 H7 107.771 N1 C3 H8 115.839
N1 C3 H9 109.279 N2 N1 C3 117.234
N2 N1 H5 108.356 N2 C4 H10 107.771
N2 C4 H11 115.839 N2 C4 H12 109.279
C3 N1 H5 109.676 C4 N2 H6 109.676
H7 C3 H8 108.123 H7 C3 H9 107.857
H8 C3 H9 107.716 H10 C4 H11 108.123
H10 C4 H12 107.857 H11 C4 H12 107.716
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.444      
2 N -0.444      
3 C -0.342      
4 C -0.342      
5 H 0.318      
6 H 0.318      
7 H 0.167      
8 H 0.140      
9 H 0.162      
10 H 0.167      
11 H 0.140      
12 H 0.162      


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 1.606 1.606
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 5.118 -0.229 0.000
y -0.229 6.490 0.000
z 0.000 0.000 5.062


<r2> (average value of r2) Å2
<r2> 91.847
(<r2>)1/2 9.584