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: B1B95/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B1B95/6-311G*
 hartrees
Energy at 0K-190.414428
Energy at 298.15K-190.424816
Nuclear repulsion energy137.488526
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 B1B95/6-311G*
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 3544 3397 0.59      
2 A 3123 2994 3.48      
3 A 3077 2949 4.38      
4 A 2994 2870 136.51      
5 A 1577 1512 1.72      
6 A 1535 1472 1.22      
7 A 1499 1437 0.00      
8 A 1454 1393 0.17      
9 A 1277 1224 14.37      
10 A 1156 1109 1.24      
11 A 1141 1093 0.19      
12 A 947 908 16.86      
13 A 745 715 165.33      
14 A 336 322 10.22      
15 A 319 306 0.25      
16 A 186 179 0.36      
17 B 3562 3414 2.08      
18 B 3123 2994 65.26      
19 B 3078 2950 85.01      
20 B 2979 2856 13.31      
21 B 1537 1473 11.78      
22 B 1497 1435 19.22      
23 B 1482 1420 0.86      
24 B 1440 1380 1.62      
25 B 1182 1133 5.81      
26 B 1142 1094 16.04      
27 B 1036 993 0.15      
28 B 763 731 38.81      
29 B 507 486 3.10      
30 B 227 218 1.26      

Unscaled Zero Point Vibrational Energy (zpe) 24231.1 cm-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 23227.9 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 B1B95/6-311G*
ABC
0.49759 0.18950 0.15488

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.151 0.689 -0.684
N2 0.151 -0.689 -0.684
C3 0.151 1.426 0.531
C4 -0.151 -1.426 0.531
H5 -1.129 0.785 -0.925
H6 1.129 -0.785 -0.925
H7 -0.092 2.476 0.361
H8 -0.382 1.093 1.433
H9 1.224 1.366 0.732
H10 0.092 -2.476 0.361
H11 0.382 -1.093 1.433
H12 -1.224 -1.366 0.732

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.41111.45212.43891.01141.96692.07102.16692.08583.34232.81792.7160
N21.41112.43891.45211.96691.01143.34232.81792.71602.07102.16692.0858
C31.45212.43892.86792.04142.82161.09121.09931.09273.90632.68603.1186
C42.43891.45212.86792.82162.04143.90632.68603.11861.09121.09931.0927
H51.01141.96692.04142.82162.74942.36422.49212.93503.71203.37162.7164
H61.96691.01142.82162.04142.74943.71203.37162.71642.36422.49212.9350
H72.07103.34231.09123.90632.36423.71201.77311.76074.95583.75704.0225
H82.16692.81791.09932.68602.49213.37161.77311.77293.75702.31652.6925
H92.08582.71601.09273.11862.93502.71641.76071.77294.02252.69253.6678
H103.34232.07103.90631.09123.71202.36424.95583.75704.02251.77311.7607
H112.81792.16692.68601.09933.37162.49213.75702.31652.69251.77311.7729
H122.71602.08583.11861.09272.71642.93504.02252.69253.66781.76071.7729

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 116.809 N1 N2 H6 107.424
N1 C3 H7 108.192 N1 C3 H8 115.579
N1 C3 H9 109.284 N2 N1 C3 116.809
N2 N1 H5 107.424 N2 C4 H10 108.192
N2 C4 H11 115.579 N2 C4 H12 109.284
C3 N1 H5 110.648 C4 N2 H6 110.648
H7 C3 H8 108.080 H7 C3 H9 107.458
H8 C3 H9 107.964 H10 C4 H11 108.080
H10 C4 H12 107.458 H11 C4 H12 107.964
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.425      
2 N -0.425      
3 C -0.530      
4 C -0.530      
5 H 0.318      
6 H 0.318      
7 H 0.221      
8 H 0.198      
9 H 0.218      
10 H 0.221      
11 H 0.198      
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 1.461 1.461
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.919 -1.917 0.000
y -1.917 -25.930 0.000
z 0.000 0.000 -29.577
Traceless
 xyz
x 3.834 -1.917 0.000
y -1.917 0.818 0.000
z 0.000 0.000 -4.652
Polar
3z2-r2-9.305
x2-y22.011
xy-1.917
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.310 -0.192 0.000
y -0.192 6.731 0.000
z 0.000 0.000 5.399


<r2> (average value of r2) Å2
<r2> 90.719
(<r2>)1/2 9.525