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: B3PW91/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B3PW91/6-311G*
 hartrees
Energy at 0K-190.450373
Energy at 298.15K-190.460739
Nuclear repulsion energy137.030289
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 B3PW91/6-311G*
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 3534 3403 0.64      
2 A 3110 2994 3.46      
3 A 3065 2951 4.38      
4 A 2983 2872 138.39      
5 A 1578 1520 1.61      
6 A 1533 1475 1.20      
7 A 1501 1445 0.03      
8 A 1457 1402 0.12      
9 A 1276 1228 13.82      
10 A 1151 1108 1.21      
11 A 1142 1100 0.20      
12 A 946 911 17.22      
13 A 735 708 167.07      
14 A 340 327 10.42      
15 A 304 292 0.51      
16 A 189 182 0.36      
17 B 3552 3420 2.10      
18 B 3110 2994 65.40      
19 B 3066 2952 85.04      
20 B 2967 2856 13.37      
21 B 1537 1480 12.31      
22 B 1497 1441 18.98      
23 B 1482 1427 1.74      
24 B 1442 1388 1.29      
25 B 1181 1137 5.98      
26 B 1141 1099 15.60      
27 B 1031 993 0.05      
28 B 756 728 39.27      
29 B 508 489 3.09      
30 B 223 215 1.47      

Unscaled Zero Point Vibrational Energy (zpe) 24168.0 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 23266.5 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 B3PW91/6-311G*
ABC
0.50018 0.18625 0.15315

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.154 0.689 -0.679
N2 0.154 -0.689 -0.679
C3 0.154 1.442 0.528
C4 -0.154 -1.442 0.528
H5 -1.133 0.783 -0.921
H6 1.133 -0.783 -0.921
H7 -0.107 2.488 0.351
H8 -0.365 1.111 1.441
H9 1.231 1.401 0.717
H10 0.107 -2.488 0.351
H11 0.365 -1.111 1.441
H12 -1.231 -1.401 0.717

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.41221.45552.44911.01271.97002.07382.17272.09203.35062.83002.7351
N21.41222.44911.45551.97001.01273.35062.83002.73512.07382.17272.0920
C31.45552.44912.89972.04672.82961.09341.10131.09473.93442.71983.1678
C42.44911.45552.89972.82962.04673.93442.71983.16781.09341.10131.0947
H51.01271.97002.04672.82962.75412.36162.50552.94203.72253.37842.7320
H61.97001.01272.82962.04672.75413.72253.37842.73202.36162.50552.9420
H72.07383.35061.09343.93442.36163.72251.77561.76334.98163.79114.0652
H82.17272.83001.10132.71982.50553.37841.77561.77683.79112.33982.7543
H92.09202.73511.09473.16782.94202.73201.76331.77684.06522.75433.7304
H103.35062.07383.93441.09343.72252.36164.98163.79114.06521.77561.7633
H112.83002.17272.71981.10133.37842.50553.79112.33982.75431.77561.7768
H122.73512.09203.16781.09472.73202.94204.06522.75433.73041.76331.7768

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 117.293 N1 N2 H6 107.517
N1 C3 H7 108.053 N1 C3 H8 115.675
N1 C3 H9 109.418 N2 N1 C3 117.293
N2 N1 H5 107.517 N2 C4 H10 108.053
N2 C4 H11 115.675 N2 C4 H12 109.418
C3 N1 H5 110.754 C4 N2 H6 110.754
H7 C3 H8 107.998 H7 C3 H9 107.384
H8 C3 H9 108.015 H10 C4 H11 107.998
H10 C4 H12 107.384 H11 C4 H12 108.015
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.432      
2 N -0.432      
3 C -0.528      
4 C -0.528      
5 H 0.320      
6 H 0.320      
7 H 0.222      
8 H 0.200      
9 H 0.218      
10 H 0.222      
11 H 0.200      
12 H 0.218      


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 1.479 1.479
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.843 -1.915 0.000
y -1.915 -25.879 0.000
z 0.000 0.000 -29.578
Traceless
 xyz
x 3.885 -1.915 0.000
y -1.915 0.832 0.000
z 0.000 0.000 -4.717
Polar
3z2-r2-9.435
x2-y22.036
xy-1.915
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.304 -0.189 0.000
y -0.189 6.766 0.000
z 0.000 0.000 5.404


<r2> (average value of r2) Å2
<r2> 91.543
(<r2>)1/2 9.568