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

using model chemistry: B1B95/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B1B95/3-21G
 hartrees
Energy at 0K-189.319372
Energy at 298.15K-189.329540
Nuclear repulsion energy135.690080
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 B1B95/3-21G
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 3464 3314 1.19      
2 A 3140 3004 1.98      
3 A 3094 2960 4.68      
4 A 3001 2871 110.39      
5 A 1582 1513 2.65      
6 A 1549 1482 1.15      
7 A 1544 1477 0.90      
8 A 1481 1417 0.48      
9 A 1254 1200 15.30      
10 A 1138 1088 5.89      
11 A 1108 1060 1.44      
12 A 943 902 30.21      
13 A 629 602 169.55      
14 A 324 310 15.01      
15 A 293 281 0.75      
16 A 166 159 0.20      
17 B 3482 3332 0.06      
18 B 3140 3004 44.05      
19 B 3094 2960 63.95      
20 B 2983 2854 10.43      
21 B 1578 1510 14.16      
22 B 1541 1475 21.74      
23 B 1466 1403 0.37      
24 B 1461 1398 1.16      
25 B 1164 1114 10.99      
26 B 1133 1084 20.24      
27 B 999 956 0.20      
28 B 683 653 42.77      
29 B 467 447 7.00      
30 B 213 204 2.00      

Unscaled Zero Point Vibrational Energy (zpe) 24057.8 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 23016.1 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 B1B95/3-21G
ABC
0.47989 0.18526 0.15111

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.162 0.707 -0.694
N2 0.162 -0.707 -0.694
C3 0.162 1.438 0.544
C4 -0.162 -1.438 0.544
H5 -1.145 0.798 -0.953
H6 1.145 -0.798 -0.953
H7 -0.104 2.488 0.392
H8 -0.341 1.081 1.456
H9 1.243 1.384 0.705
H10 0.104 -2.488 0.392
H11 0.341 -1.081 1.456
H12 -1.243 -1.384 0.705

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.44991.47442.47671.02052.01012.08702.18982.09533.38442.84112.7380
N21.44992.47671.47442.01011.02053.38442.84112.73802.08702.18982.0953
C31.47442.47672.89502.08792.86511.09321.10121.09363.92952.68533.1570
C42.47671.47442.89502.86512.08793.92952.68533.15701.09321.10121.0936
H51.02052.01012.08792.86512.79192.39722.55492.96523.76383.39742.7425
H62.01011.02052.86512.08792.79193.76383.39742.74252.39722.55492.9652
H72.08703.38441.09323.92952.39723.76381.77971.76874.97983.75044.0481
H82.18982.84111.10122.68532.55493.39741.77971.77883.75042.26712.7302
H92.09532.73801.09363.15702.96522.74251.76871.77884.04812.73023.7204
H103.38442.08703.92951.09323.76382.39724.97983.75044.04811.77971.7687
H112.84112.18982.68531.10123.39742.55493.75042.26712.73021.77971.7788
H122.73802.09533.15701.09362.74252.96524.04812.73023.72041.76871.7788

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 115.754 N1 N2 H6 107.643
N1 C3 H7 107.821 N1 C3 H8 115.707
N1 C3 H9 108.446 N2 N1 C3 115.754
N2 N1 H5 107.643 N2 C4 H10 107.821
N2 C4 H11 115.707 N2 C4 H12 108.446
C3 N1 H5 112.338 C4 N2 H6 112.338
H7 C3 H8 108.391 H7 C3 H9 107.958
H8 C3 H9 108.281 H10 C4 H11 108.391
H10 C4 H12 107.958 H11 C4 H12 108.281
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.457      
2 N -0.457      
3 C -0.453      
4 C -0.453      
5 H 0.301      
6 H 0.301      
7 H 0.217      
8 H 0.178      
9 H 0.213      
10 H 0.217      
11 H 0.178      
12 H 0.213      


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 1.725 1.725
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.465 -1.990 0.000
y -1.990 -25.241 0.000
z 0.000 0.000 -29.140
Traceless
 xyz
x 3.726 -1.990 0.000
y -1.990 1.061 0.000
z 0.000 0.000 -4.787
Polar
3z2-r2-9.573
x2-y21.776
xy-1.990
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.639 -0.294 0.000
y -0.294 5.949 0.000
z 0.000 0.000 4.533


<r2> (average value of r2) Å2
<r2> 92.149
(<r2>)1/2 9.599