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

using model chemistry: B1B95/STO-3G

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/STO-3G
 hartrees
Energy at 0K-188.001164
Energy at 298.15K-188.011116
Nuclear repulsion energy133.595110
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/STO-3G
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 3562 3146 0.05      
2 A 3493 3085 0.02      
3 A 3460 3055 6.86      
4 A 3297 2911 10.10      
5 A 1687 1490 0.30      
6 A 1657 1463 0.15      
7 A 1632 1441 0.17      
8 A 1563 1381 0.70      
9 A 1353 1195 16.99      
10 A 1170 1033 0.66      
11 A 1159 1023 2.51      
12 A 1008 890 20.46      
13 A 783 692 49.56      
14 A 336 297 1.59      
15 A 295 260 3.36      
16 A 151 133 1.94      
17 B 3584 3164 12.15      
18 B 3494 3085 0.27      
19 B 3455 3051 2.53      
20 B 3291 2906 0.38      
21 B 1670 1475 8.61      
22 B 1652 1458 13.33      
23 B 1546 1365 2.28      
24 B 1502 1326 3.07      
25 B 1189 1050 3.20      
26 B 1179 1041 26.26      
27 B 1058 934 3.15      
28 B 860 759 25.31      
29 B 500 441 1.81      
30 B 172 152 0.40      

Unscaled Zero Point Vibrational Energy (zpe) 25876.2 cm-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 22848.7 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/STO-3G
ABC
0.44944 0.18447 0.14863

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.163 0.730 -0.742
N2 0.163 -0.730 -0.742
C3 0.163 1.431 0.562
C4 -0.163 -1.431 0.562
H5 -1.223 0.727 -0.795
H6 1.223 -0.727 -0.795
H7 -0.090 2.494 0.429
H8 -0.379 1.050 1.446
H9 1.245 1.351 0.748
H10 0.090 -2.494 0.429
H11 0.379 -1.050 1.446
H12 -1.245 -1.351 0.748

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.49521.51602.52361.06192.01142.11922.22222.14243.43942.87232.7789
N21.49522.52361.51602.01141.06193.43942.87232.77892.11922.22222.1424
C31.51602.52362.88042.06332.76051.10111.10461.10083.92812.64303.1236
C42.52361.51602.88042.76052.06333.92812.64303.12361.10111.10461.1008
H51.06192.01142.06332.76052.84612.42992.41622.97703.68773.27812.5882
H62.01141.06192.76052.06332.84613.68773.27812.58822.42992.41622.9770
H72.11923.43941.10113.92812.42993.68771.78941.78654.99173.71734.0276
H82.22222.87231.10462.64302.41623.27811.78941.79263.71732.23312.6465
H92.14242.77891.10083.12362.97702.58821.78651.79264.02762.64653.6744
H103.43942.11923.92811.10113.68772.42994.99173.71734.02761.78941.7865
H112.87232.22222.64301.10463.27812.41623.71732.23312.64651.78941.7926
H122.77892.14243.12361.10082.58822.97704.02762.64653.67441.78651.7926

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 113.871 N1 N2 H6 102.418
N1 C3 H7 107.079 N1 C3 H8 115.075
N1 C3 H9 108.870 N2 N1 C3 113.871
N2 N1 H5 102.418 N2 C4 H10 107.079
N2 C4 H11 115.075 N2 C4 H12 108.870
C3 N1 H5 104.960 C4 N2 H6 104.960
H7 C3 H8 108.441 H7 C3 H9 108.453
H8 C3 H9 108.744 H10 C4 H11 108.441
H10 C4 H12 108.453 H11 C4 H12 108.744
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.236      
2 N -0.236      
3 C -0.171      
4 C -0.171      
5 H 0.166      
6 H 0.166      
7 H 0.089      
8 H 0.071      
9 H 0.081      
10 H 0.089      
11 H 0.071      
12 H 0.081      


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 2.284 2.284
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.069 -1.421 0.000
y -1.421 -24.591 0.000
z 0.000 0.000 -27.991
Traceless
 xyz
x 4.222 -1.421 0.000
y -1.421 0.440 0.000
z 0.000 0.000 -4.661
Polar
3z2-r2-9.322
x2-y22.521
xy-1.421
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.944 -0.226 0.000
y -0.226 3.686 0.000
z 0.000 0.000 2.459


<r2> (average value of r2) Å2
<r2> 92.441
(<r2>)1/2 9.615