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: HF/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at HF/6-31+G**
 hartrees
Energy at 0K-189.249769
Energy at 298.15K-189.260370
Nuclear repulsion energy137.765365
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 HF/6-31+G**
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 3795 3432 1.22      
2 A 3257 2945 3.99      
3 A 3218 2910 8.23      
4 A 3157 2854 130.14      
5 A 1690 1528 2.73      
6 A 1646 1489 0.45      
7 A 1620 1464 0.08      
8 A 1582 1431 0.65      
9 A 1388 1255 13.01      
10 A 1270 1149 0.00      
11 A 1241 1122 2.77      
12 A 994 899 11.41      
13 A 817 739 188.36      
14 A 368 332 10.50      
15 A 321 290 0.43      
16 A 191 173 0.31      
17 B 3812 3447 6.39      
18 B 3256 2944 84.74      
19 B 3218 2910 100.29      
20 B 3141 2840 9.86      
21 B 1646 1488 14.54      
22 B 1614 1460 14.53      
23 B 1597 1444 1.22      
24 B 1568 1418 0.22      
25 B 1288 1165 3.38      
26 B 1231 1113 24.24      
27 B 1116 1009 0.54      
28 B 799 722 39.86      
29 B 551 498 3.57      
30 B 233 211 1.37      

Unscaled Zero Point Vibrational Energy (zpe) 25811.3 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 23338.5 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 HF/6-31+G**
ABC
0.51233 0.18572 0.15388

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.160 0.682 -0.666
N2 0.160 -0.682 -0.666
C3 0.160 1.449 0.521
C4 -0.160 -1.449 0.521
H5 -1.119 0.779 -0.924
H6 1.119 -0.779 -0.924
H7 -0.093 2.485 0.330
H8 -0.362 1.133 1.425
H9 1.227 1.396 0.709
H10 0.093 -2.485 0.330
H11 0.362 -1.133 1.425
H12 -1.227 -1.396 0.709

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.40191.44882.43960.99801.95892.06092.14862.07993.33052.81802.7119
N21.40192.43961.44881.95890.99803.33052.81802.71192.06092.14862.0799
C31.44882.43962.91462.04262.82331.08441.08991.08553.93932.74273.1708
C42.43961.44882.91462.82332.04263.93932.74273.17081.08441.08991.0855
H50.99801.95892.04262.82332.72692.35302.49312.92493.70113.37142.7225
H61.95890.99802.82332.04262.72693.70113.37142.72252.35302.49312.9249
H72.06093.33051.08443.93932.35303.70111.76071.75334.97453.80804.0621
H82.14862.81801.08992.74272.49313.37141.76071.76283.80802.37912.7677
H92.07992.71191.08553.17082.92492.72251.75331.76284.06212.76773.7186
H103.33052.06093.93931.08443.70112.35304.97453.80804.06211.76071.7533
H112.81802.14862.74271.08993.37142.49313.80802.37912.76771.76071.7628
H122.71192.07993.17081.08552.72252.92494.06212.76773.71861.75331.7628

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 117.685 N1 N2 H6 108.247
N1 C3 H7 108.026 N1 C3 H8 114.895
N1 C3 H9 109.478 N2 N1 C3 117.685
N2 N1 H5 108.247 N2 C4 H10 108.026
N2 C4 H11 114.895 N2 C4 H12 109.478
C3 N1 H5 111.867 C4 N2 H6 111.867
H7 C3 H8 108.155 H7 C3 H9 107.805
H8 C3 H9 108.263 H10 C4 H11 108.155
H10 C4 H12 107.805 H11 C4 H12 108.263
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.386      
2 N -0.386      
3 C -0.271      
4 C -0.271      
5 H 0.300      
6 H 0.300      
7 H 0.129      
8 H 0.105      
9 H 0.123      
10 H 0.129      
11 H 0.105      
12 H 0.123      


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 1.721 1.721
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.116 -1.840 0.000
y -1.840 -26.073 0.000
z 0.000 0.000 -30.161
Traceless
 xyz
x 4.001 -1.840 0.000
y -1.840 1.065 0.000
z 0.000 0.000 -5.066
Polar
3z2-r2-10.132
x2-y21.957
xy-1.840
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.245 -0.128 0.000
y -0.128 6.513 0.000
z 0.000 0.000 5.546


<r2> (average value of r2) Å2
<r2> 91.393
(<r2>)1/2 9.560