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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-190.418071
Energy at 298.15K-190.428206
Nuclear repulsion energy135.505300
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 3549 3414 0.40      
2 A 3126 3007 3.81      
3 A 3072 2956 4.34      
4 A 2980 2867 150.42      
5 A 1565 1505 3.58      
6 A 1556 1497 0.41      
7 A 1534 1476 0.02      
8 A 1491 1435 0.23      
9 A 1269 1221 12.89      
10 A 1161 1117 3.62      
11 A 1150 1106 2.45      
12 A 934 898 14.48      
13 A 621 597 225.81      
14 A 363 349 12.93      
15 A 262 252 4.17      
16 A 169 162 0.94      
17 B 3564 3429 1.64      
18 B 3125 3006 60.29      
19 B 3073 2957 92.75      
20 B 2964 2851 12.61      
21 B 1566 1507 12.19      
22 B 1521 1463 16.70      
23 B 1500 1443 0.98      
24 B 1478 1422 0.41      
25 B 1190 1145 7.69      
26 B 1149 1105 12.85      
27 B 1024 985 0.55      
28 B 602 579 39.14      
29 B 482 464 22.69      
30 B 207 199 2.66      

Unscaled Zero Point Vibrational Energy (zpe) 24123.5 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 23206.8 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
0.51088 0.17529 0.14717

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 -0.172 0.687 -0.653
N2 0.172 -0.687 -0.653
C3 0.172 1.499 0.519
C4 -0.172 -1.499 0.519
H5 -1.116 0.822 -0.995
H6 1.116 -0.822 -0.995
H7 -0.145 2.529 0.326
H8 -0.288 1.172 1.469
H9 1.260 1.503 0.654
H10 0.145 -2.529 0.326
H11 0.288 -1.172 1.469
H12 -1.260 -1.503 0.654

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.41671.46642.48031.01372.01352.08592.17922.10343.37672.85812.7732
N21.41672.48031.46642.01351.01373.37672.85812.77322.08592.17922.1034
C31.46642.48033.01722.10042.92761.09481.10411.09624.03242.83723.3287
C42.48031.46643.01722.92762.10044.03242.83723.32871.09481.10411.0962
H51.01372.01352.10042.92762.77252.36752.62322.97193.81633.46682.8545
H62.01351.01372.92762.10042.77253.81633.46682.85452.36752.62322.9719
H72.08593.37671.09484.03242.36753.81631.77921.76995.06613.89754.1963
H82.17922.85811.10412.83722.62323.46681.77921.77943.89752.41402.9608
H92.10342.77321.09623.32872.97192.85451.76991.77944.19632.96083.9226
H103.37672.08594.03241.09483.81632.36755.06613.89754.19631.77921.7699
H112.85812.17922.83721.10413.46682.62323.89752.41402.96081.77921.7794
H122.77322.10343.32871.09622.85452.97194.19632.96083.92261.76991.7794

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 118.689 N1 N2 H6 110.785
N1 C3 H7 108.188 N1 C3 H8 115.215
N1 C3 H9 109.484 N2 N1 C3 118.689
N2 N1 H5 110.785 N2 C4 H10 108.188
N2 C4 H11 115.215 N2 C4 H12 109.484
C3 N1 H5 114.522 C4 N2 H6 114.522
H7 C3 H8 108.020 H7 C3 H9 107.760
H8 C3 H9 107.936 H10 C4 H11 108.020
H10 C4 H12 107.760 H11 C4 H12 107.936
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 -0.445      
2 N -0.445      
3 C -0.249      
4 C -0.249      
5 H 0.293      
6 H 0.293      
7 H 0.142      
8 H 0.118      
9 H 0.142      
10 H 0.142      
11 H 0.118      
12 H 0.142      


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 1.384 1.384
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.013 -2.000 0.000
y -2.000 -25.320 0.000
z 0.000 0.000 -29.098
Traceless
 xyz
x 3.196 -2.000 0.000
y -2.000 1.236 0.000
z 0.000 0.000 -4.432
Polar
3z2-r2-8.863
x2-y21.306
xy-2.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.888 -0.283 0.000
y -0.283 6.354 0.000
z 0.000 0.000 4.884


<r2> (average value of r2) Å2
<r2> 94.513
(<r2>)1/2 9.722