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

using model chemistry: wB97X-D/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 wB97X-D/6-31G*
 hartrees
Energy at 0K-190.417756
Energy at 298.15K-190.428186
HF Energy-190.417756
Nuclear repulsion energy 
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 wB97X-D/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 3567 3383 0.71      
2 A 3153 2990 2.84      
3 A 3105 2945 5.41      
4 A 3020 2864 115.22      
5 A 1582 1500 1.94      
6 A 1557 1477 0.96      
7 A 1530 1451 0.02      
8 A 1485 1409 0.01      
9 A 1298 1231 14.71      
10 A 1183 1122 0.62      
11 A 1165 1105 0.14      
12 A 962 912 16.60      
13 A 758 719 166.97      
14 A 350 332 11.15      
15 A 314 298 0.00      
16 A 194 184 0.66      
17 B 3582 3398 1.46      
18 B 3152 2990 56.14      
19 B 3105 2946 76.17      
20 B 3006 2851 10.33      
21 B 1558 1478 12.29      
22 B 1522 1444 15.93      
23 B 1489 1413 0.17      
24 B 1470 1394 1.08      
25 B 1199 1137 4.95      
26 B 1161 1102 20.58      
27 B 1056 1002 0.21      
28 B 780 740 38.51      
29 B 522 496 3.06      
30 B 227 215 1.22      

Unscaled Zero Point Vibrational Energy (zpe) 24524.8 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 23261.8 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 wB97X-D/6-31G*
ABC
0.49671 0.18756 0.15387

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.159 0.684 -0.684
N2 0.159 -0.684 -0.684
C3 0.159 1.431 0.529
C4 -0.159 -1.431 0.529
H5 -1.145 0.789 -0.906
H6 1.145 -0.789 -0.906
H7 -0.089 2.481 0.353
H8 -0.366 1.102 1.442
H9 1.236 1.368 0.722
H10 0.089 -2.481 0.353
H11 0.366 -1.102 1.442
H12 -1.236 -1.368 0.722

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.40371.46002.43811.01601.97932.07622.17652.09543.33952.82542.7104
N21.40372.43811.46001.97931.01603.33952.82542.71042.07622.17652.0954
C31.46002.43812.88012.04282.82141.09331.10331.09573.91712.70053.1338
C42.43811.46002.88012.82142.04283.91712.70053.13381.09331.10331.0957
H51.01601.97932.04282.82142.78062.35872.49372.94173.71483.37202.7040
H61.97931.01602.82142.04282.78063.71483.37202.70402.35872.49372.9417
H72.07623.33951.09333.91712.35873.71481.77951.76934.96573.77264.0338
H82.17652.82541.10332.70052.49373.37201.77951.77623.77262.32192.7161
H92.09542.71041.09573.13382.94172.70401.76931.77624.03382.71613.6877
H103.33952.07623.91711.09333.71482.35874.96573.77264.03381.77951.7693
H112.82542.17652.70051.10333.37202.49373.77262.32192.71611.77951.7762
H122.71042.09543.13381.09572.70402.94174.03382.71613.68771.76931.7762

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 116.705 N1 N2 H6 108.705
N1 C3 H7 107.943 N1 C3 H8 115.525
N1 C3 H9 109.315 N2 N1 C3 116.705
N2 N1 H5 108.705 N2 C4 H10 107.943
N2 C4 H11 115.525 N2 C4 H12 109.315
C3 N1 H5 109.881 C4 N2 H6 109.881
H7 C3 H8 108.215 H7 C3 H9 107.850
H8 C3 H9 107.751 H10 C4 H11 108.215
H10 C4 H12 107.850 H11 C4 H12 107.751
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.452      
2 N -0.452      
3 C -0.354      
4 C -0.354      
5 H 0.324      
6 H 0.324      
7 H 0.174      
8 H 0.143      
9 H 0.165      
10 H 0.174      
11 H 0.143      
12 H 0.165      


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 1.584 1.584
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.497 -1.829 0.000
y -1.829 -25.515 0.000
z 0.000 0.000 -29.278
Traceless
 xyz
x 3.900 -1.829 0.000
y -1.829 0.872 0.000
z 0.000 0.000 -4.772
Polar
3z2-r2-9.544
x2-y22.019
xy-1.829
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.027 -0.229 0.000
y -0.229 6.234 0.000
z 0.000 0.000 4.932


<r2> (average value of r2) Å2
<r2> 90.986
(<r2>)1/2 9.539