return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B3LYP/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 B3LYP/6-31G**
 hartrees
Energy at 0K-190.491463
Energy at 298.15K-190.501786
Nuclear repulsion energy136.362286
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/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 3513 3376 0.77      
2 A 3113 2991 2.78      
3 A 3068 2948 5.89      
4 A 2991 2874 120.80      
5 A 1549 1488 1.79      
6 A 1530 1470 0.71      
7 A 1504 1445 0.21      
8 A 1460 1403 0.18      
9 A 1261 1212 13.23      
10 A 1146 1101 0.42      
11 A 1128 1084 2.02      
12 A 940 903 19.66      
13 A 719 691 149.56      
14 A 339 326 10.17      
15 A 301 289 0.23      
16 A 179 172 0.55      
17 B 3530 3392 1.42      
18 B 3112 2990 56.86      
19 B 3068 2948 77.48      
20 B 2974 2857 8.80      
21 B 1532 1472 10.32      
22 B 1493 1435 12.76      
23 B 1458 1401 0.10      
24 B 1443 1386 0.82      
25 B 1176 1129 3.43      
26 B 1136 1091 18.85      
27 B 1018 978 0.00      
28 B 761 731 35.81      
29 B 505 486 2.68      
30 B 223 214 1.29      

Unscaled Zero Point Vibrational Energy (zpe) 24085.7 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 23141.6 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/6-31G**
ABC
0.49833 0.18318 0.15147

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.161 0.694 -0.681
N2 0.161 -0.694 -0.681
C3 0.161 1.454 0.527
C4 -0.161 -1.454 0.527
H5 -1.152 0.768 -0.893
H6 1.152 -0.768 -0.893
H7 -0.133 2.495 0.358
H8 -0.324 1.110 1.455
H9 1.245 1.438 0.686
H10 0.133 -2.495 0.358
H11 0.324 -1.110 1.455
H12 -1.245 -1.438 0.686

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42471.46272.46431.01631.97612.07962.18172.09753.36702.83742.7551
N21.42472.46431.46271.97611.01633.36702.83742.75512.07962.18172.0975
C31.46272.46432.92632.05162.81671.09461.10201.09613.95312.73233.2199
C42.46431.46272.92632.81672.05163.95312.73233.21991.09461.10201.0961
H51.01631.97612.05162.81672.76872.36362.51252.94773.72333.34892.7143
H61.97611.01632.81672.05162.76873.72333.34892.71432.36362.51252.9477
H72.07963.36701.09463.95312.36363.72331.77641.76784.99733.79614.1004
H82.18172.83741.10202.73232.51253.34891.77641.77743.79612.31342.8166
H92.09752.75511.09613.21992.94772.71431.76781.77744.10042.81663.8044
H103.36702.07963.95311.09463.72332.36364.99733.79614.10041.77641.7678
H112.83742.18172.73231.10203.34892.51253.79612.31342.81661.77641.7774
H122.75512.09753.21991.09612.71432.94774.10042.81663.80441.76781.7774

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 117.178 N1 N2 H6 106.907
N1 C3 H7 107.953 N1 C3 H8 115.862
N1 C3 H9 109.284 N2 N1 C3 117.178
N2 N1 H5 106.907 N2 C4 H10 107.953
N2 C4 H11 115.862 N2 C4 H12 109.284
C3 N1 H5 110.418 C4 N2 H6 110.418
H7 C3 H8 107.932 H7 C3 H9 107.603
H8 C3 H9 107.920 H10 C4 H11 107.932
H10 C4 H12 107.603 H11 C4 H12 107.920
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.381      
2 N -0.381      
3 C -0.172      
4 C -0.172      
5 H 0.249      
6 H 0.249      
7 H 0.109      
8 H 0.088      
9 H 0.108      
10 H 0.109      
11 H 0.088      
12 H 0.108      


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 1.500 1.500
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.695 -1.704 0.000
y -1.704 -25.712 0.000
z 0.000 0.000 -29.344
Traceless
 xyz
x 3.833 -1.704 0.000
y -1.704 0.807 0.000
z 0.000 0.000 -4.641
Polar
3z2-r2-9.281
x2-y22.017
xy-1.704
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.159 -0.217 0.000
y -0.217 6.524 0.000
z 0.000 0.000 5.059


<r2> (average value of r2) Å2
<r2> 92.263
(<r2>)1/2 9.605