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

using model chemistry: BLYP/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at BLYP/cc-pVDZ
 hartrees
Energy at 0K-190.384182
Energy at 298.15K-190.394355
Nuclear repulsion energy134.736083
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 BLYP/cc-pVDZ
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 3339 3345 1.00      
2 A 3011 3016 2.31      
3 A 2966 2970 4.60      
4 A 2881 2886 139.22      
5 A 1489 1491 0.59      
6 A 1446 1448 1.17      
7 A 1421 1423 0.59      
8 A 1382 1385 0.19      
9 A 1205 1207 12.01      
10 A 1084 1086 0.07      
11 A 1039 1041 3.23      
12 A 911 912 22.99      
13 A 677 678 110.91      
14 A 329 329 7.31      
15 A 284 284 0.37      
16 A 167 167 0.66      
17 B 3357 3363 2.45      
18 B 3011 3015 59.07      
19 B 2966 2971 77.55      
20 B 2862 2867 13.00      
21 B 1453 1456 8.02      
22 B 1406 1409 16.02      
23 B 1389 1391 1.59      
24 B 1369 1371 1.57      
25 B 1114 1115 2.45      
26 B 1084 1086 15.63      
27 B 962 964 0.02      
28 B 757 758 28.43      
29 B 487 488 2.02      
30 B 218 218 1.04      

Unscaled Zero Point Vibrational Energy (zpe) 23032.3 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 23069.1 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 BLYP/cc-pVDZ
ABC
0.48821 0.17847 0.14808

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.165 0.703 -0.690
N2 0.165 -0.703 -0.690
C3 0.165 1.472 0.529
C4 -0.165 -1.472 0.529
H5 -1.180 0.753 -0.861
H6 1.180 -0.753 -0.861
H7 -0.136 2.526 0.357
H8 -0.315 1.130 1.479
H9 1.266 1.459 0.680
H10 0.136 -2.526 0.357
H11 0.315 -1.130 1.479
H12 -1.266 -1.459 0.680

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.44491.47862.49391.03081.99032.10232.21552.12043.40842.88022.7865
N21.44492.49391.47861.99031.03083.40842.88022.78652.10232.21552.1204
C31.47862.49392.96342.06422.81381.10961.11801.11114.00272.77463.2656
C42.49391.47862.96342.81382.06424.00272.77463.26561.10961.11801.1111
H51.03081.99032.06422.81382.80042.39152.52362.97643.73793.35562.6979
H61.99031.03082.81382.06422.80043.73793.35562.69792.39152.52362.9764
H72.10233.40841.10964.00272.39153.73791.80041.79125.06023.85144.1552
H82.21552.88021.11802.77462.52363.35561.80041.80113.85142.34632.8715
H92.12042.78651.11113.26562.97642.69791.79121.80114.15522.87153.8631
H103.40842.10234.00271.10963.73792.39155.06023.85144.15521.80041.7912
H112.88022.21552.77461.11803.35562.52363.85142.34632.87151.80041.8011
H122.78652.12043.26561.11112.69792.97644.15522.87153.86311.79121.8011

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 117.087 N1 N2 H6 105.797
N1 C3 H7 107.787 N1 C3 H8 116.439
N1 C3 H9 109.107 N2 N1 C3 117.087
N2 N1 H5 105.797 N2 C4 H10 107.787
N2 C4 H11 116.439 N2 C4 H12 109.107
C3 N1 H5 109.394 C4 N2 H6 109.394
H7 C3 H8 107.848 H7 C3 H9 107.536
H8 C3 H9 107.801 H10 C4 H11 107.848
H10 C4 H12 107.536 H11 C4 H12 107.801
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.149      
2 N -0.149      
3 C 0.064      
4 C 0.064      
5 H 0.078      
6 H 0.078      
7 H 0.005      
8 H -0.005      
9 H 0.006      
10 H 0.005      
11 H -0.005      
12 H 0.006      


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 1.248 1.248
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.102 -1.554 0.000
y -1.554 -26.280 0.000
z 0.000 0.000 -29.607
Traceless
 xyz
x 3.841 -1.554 0.000
y -1.554 0.575 0.000
z 0.000 0.000 -4.416
Polar
3z2-r2-8.832
x2-y22.178
xy-1.554
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.551 -0.177 0.000
y -0.177 7.299 0.000
z 0.000 0.000 5.552


<r2> (average value of r2) Å2
<r2> 94.303
(<r2>)1/2 9.711