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

using model chemistry: B3LYP/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B3LYP/TZVP
 hartrees
Energy at 0K-190.552905
Energy at 298.15K-190.563222
HF Energy-190.552905
Nuclear repulsion energy136.510396
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 B3LYP/TZVP
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 3517 3396 0.02      
2 A 3096 2989 2.67      
3 A 3053 2948 2.91      
4 A 2980 2877 129.37      
5 A 1550 1496 1.62      
6 A 1520 1467 0.90      
7 A 1492 1440 0.00      
8 A 1453 1403 0.05      
9 A 1251 1208 10.54      
10 A 1142 1103 0.21      
11 A 1118 1080 2.66      
12 A 931 899 18.30      
13 A 710 686 161.47      
14 A 341 329 10.28      
15 A 292 282 0.47      
16 A 183 177 0.16      
17 B 3535 3413 2.41      
18 B 3096 2989 56.27      
19 B 3054 2948 70.85      
20 B 2964 2862 9.90      
21 B 1523 1470 11.90      
22 B 1483 1431 15.68      
23 B 1464 1414 0.45      
24 B 1440 1390 0.42      
25 B 1173 1133 4.22      
26 B 1132 1092 13.98      
27 B 1011 976 0.11      
28 B 730 705 36.81      
29 B 507 490 3.13      
30 B 220 212 1.57      

Unscaled Zero Point Vibrational Energy (zpe) 23979.4 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 23149.7 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 B3LYP/TZVP
ABC
0.50153 0.18289 0.15120

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/TZVP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.158 0.692 -0.676
N2 0.158 -0.692 -0.676
C3 0.158 1.458 0.527
C4 -0.158 -1.458 0.527
H5 -1.135 0.785 -0.926
H6 1.135 -0.785 -0.926
H7 -0.130 2.496 0.349
H8 -0.338 1.119 1.447
H9 1.238 1.439 0.697
H10 0.130 -2.496 0.349
H11 0.338 -1.119 1.447
H12 -1.238 -1.439 0.697

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42001.46062.46361.01221.97922.07482.17252.09533.36102.83392.7553
N21.42002.46361.46061.97921.01223.36102.83392.75532.07482.17252.0953
C31.46062.46362.93282.05772.84551.09171.09891.09303.95772.74163.2204
C42.46361.46062.93282.84552.05773.95772.74163.22041.09171.09891.0930
H51.01221.97922.05772.84552.75992.35802.52462.94743.74053.37992.7553
H61.97921.01222.84552.05772.75993.74053.37992.75532.35802.52462.9474
H72.07483.36101.09173.95772.35803.74051.77321.76274.99823.80614.1027
H82.17252.83391.09892.74162.52463.37991.77321.77493.80612.33732.8133
H92.09532.75531.09303.22042.94742.75531.76271.77494.10272.81333.7967
H103.36102.07483.95771.09173.74052.35804.99823.80614.10271.77321.7627
H112.83392.17252.74161.09893.37992.52463.80612.33732.81331.77321.7749
H122.75532.09533.22041.09302.75532.94744.10272.81333.79671.76271.7749

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 117.569 N1 N2 H6 107.746
N1 C3 H7 107.889 N1 C3 H8 115.436
N1 C3 H9 109.431 N2 N1 C3 117.569
N2 N1 H5 107.746 N2 C4 H10 107.889
N2 C4 H11 115.436 N2 C4 H12 109.431
C3 N1 H5 111.342 C4 N2 H6 111.342
H7 C3 H8 108.088 H7 C3 H9 107.585
H8 C3 H9 108.146 H10 C4 H11 108.088
H10 C4 H12 107.585 H11 C4 H12 108.146
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.261      
2 N -0.261      
3 C -0.292      
4 C -0.292      
5 H 0.205      
6 H 0.205      
7 H 0.125      
8 H 0.106      
9 H 0.117      
10 H 0.125      
11 H 0.106      
12 H 0.117      


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 1.539 1.539
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.322 -1.777 0.000
y -1.777 -26.124 0.000
z 0.000 0.000 -30.117
Traceless
 xyz
x 3.798 -1.777 0.000
y -1.777 1.096 0.000
z 0.000 0.000 -4.894
Polar
3z2-r2-9.788
x2-y21.802
xy-1.777
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.789 -0.152 0.000
y -0.152 7.310 0.000
z 0.000 0.000 5.996


<r2> (average value of r2) Å2
<r2> 92.716
(<r2>)1/2 9.629