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

using model chemistry: B97D3/6-31+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 B97D3/6-31+G**
 hartrees
Energy at 0K-190.383574
Energy at 298.15K-190.393834
HF Energy-190.383574
Nuclear repulsion energy135.954040
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 B97D3/6-31+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 3455 3396 0.24      
2 A 3063 3011 2.31      
3 A 3014 2962 4.11      
4 A 2928 2878 164.23      
5 A 1517 1491 1.49      
6 A 1493 1468 0.67      
7 A 1462 1437 0.39      
8 A 1420 1396 0.17      
9 A 1226 1205 8.92      
10 A 1115 1096 0.18      
11 A 1075 1057 3.26      
12 A 918 902 21.74      
13 A 693 681 147.19      
14 A 338 332 10.16      
15 A 296 291 0.26      
16 A 186 182 0.29      
17 B 3473 3413 1.84      
18 B 3063 3010 64.65      
19 B 3015 2963 80.40      
20 B 2913 2863 15.13      
21 B 1492 1467 13.32      
22 B 1457 1432 16.66      
23 B 1428 1403 0.34      
24 B 1404 1379 0.34      
25 B 1143 1123 3.98      
26 B 1108 1089 15.99      
27 B 983 966 0.01      
28 B 739 727 37.05      
29 B 498 489 2.15      
30 B 220 216 1.42      

Unscaled Zero Point Vibrational Energy (zpe) 23567.3 cm-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 23162.0 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 B97D3/6-31+G**
ABC
0.49220 0.18311 0.15068

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31+G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.157 0.696 -0.686
N2 0.157 -0.696 -0.686
C3 0.157 1.455 0.533
C4 -0.157 -1.455 0.533
H5 -1.147 0.776 -0.914
H6 1.147 -0.776 -0.914
H7 -0.114 2.504 0.353
H8 -0.361 1.117 1.451
H9 1.240 1.411 0.714
H10 0.114 -2.504 0.353
H11 0.361 -1.117 1.451
H12 -1.240 -1.411 0.714

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42761.46942.47251.01921.97992.08512.18712.10283.37562.84962.7525
N21.42762.47251.46941.97991.01923.37562.84962.75252.08512.18712.1028
C31.46942.47252.92612.06192.83751.09861.10641.09973.96302.73783.1933
C42.47251.46942.92612.83752.06193.96302.73783.19331.09861.10641.0997
H51.01921.97992.06192.83752.76992.37792.51432.95813.73553.38352.7282
H61.97991.01922.83752.06192.76993.73553.38352.72822.37792.51432.9581
H72.08513.37561.09863.96302.37793.73551.78641.77735.01313.81324.0900
H82.18712.84961.10642.73782.51433.38351.78641.78753.81322.34752.7759
H92.10282.75251.09973.19332.95812.72821.77731.78754.09002.77593.7577
H103.37562.08513.96301.09863.73552.37795.01313.81324.09001.78641.7773
H112.84962.18712.73781.10643.38352.51433.81322.34752.77591.78641.7875
H122.75252.10283.19331.09972.72822.95814.09002.77593.75771.77731.7875

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 117.753 N1 N2 H6 108.853
N1 C3 H7 107.821 N1 C3 H8 115.640
N1 C3 H9 109.438 N2 N1 C3 117.753
N2 N1 H5 108.853 N2 C4 H10 107.821
N2 C4 H11 115.640 N2 C4 H12 109.438
C3 N1 H5 110.100 C4 N2 H6 110.100
H7 C3 H8 108.130 H7 C3 H9 107.820
H8 C3 H9 107.740 H10 C4 H11 108.130
H10 C4 H12 107.820 H11 C4 H12 107.740
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.321      
2 N -0.321      
3 C -0.407      
4 C -0.407      
5 H 0.295      
6 H 0.295      
7 H 0.153      
8 H 0.131      
9 H 0.149      
10 H 0.153      
11 H 0.131      
12 H 0.149      


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 1.681 1.681
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.304 -1.786 0.000
y -1.786 -26.383 0.000
z 0.000 0.000 -30.622
Traceless
 xyz
x 4.199 -1.786 0.000
y -1.786 1.080 0.000
z 0.000 0.000 -5.279
Polar
3z2-r2-10.558
x2-y22.080
xy-1.786
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.889 -0.128 0.000
y -0.128 7.777 0.000
z 0.000 0.000 6.627


<r2> (average value of r2) Å2
<r2> 93.108
(<r2>)1/2 9.649