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

using model chemistry: B1B95/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B1B95/6-31G*
 hartrees
Energy at 0K-190.371360
Energy at 298.15K-190.381708
Nuclear repulsion energy137.304430
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 B1B95/6-31G*
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 3534 3355 0.76      
2 A 3145 2985 2.51      
3 A 3097 2940 5.39      
4 A 3013 2860 119.00      
5 A 1569 1490 1.70      
6 A 1541 1463 1.23      
7 A 1510 1434 0.04      
8 A 1465 1391 0.00      
9 A 1280 1215 14.86      
10 A 1166 1107 1.35      
11 A 1143 1085 0.01      
12 A 952 904 16.00      
13 A 745 707 160.90      
14 A 335 318 10.37      
15 A 309 293 0.13      
16 A 183 173 0.53      
17 B 3551 3371 1.56      
18 B 3145 2985 52.02      
19 B 3097 2940 74.53      
20 B 2997 2845 9.81      
21 B 1544 1465 11.07      
22 B 1504 1428 15.48      
23 B 1476 1401 0.18      
24 B 1448 1375 0.59      
25 B 1184 1124 5.70      
26 B 1144 1086 17.46      
27 B 1041 988 0.39      
28 B 772 733 37.67      
29 B 505 479 2.89      
30 B 224 213 1.31      

Unscaled Zero Point Vibrational Energy (zpe) 24308.6 cm-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 23076.2 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 B1B95/6-31G*
ABC
0.49810 0.18845 0.15446

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.153 0.690 -0.683
N2 0.153 -0.690 -0.683
C3 0.153 1.430 0.529
C4 -0.153 -1.430 0.529
H5 -1.138 0.775 -0.912
H6 1.138 -0.775 -0.912
H7 -0.120 2.476 0.364
H8 -0.357 1.085 1.442
H9 1.232 1.394 0.711
H10 0.120 -2.476 0.364
H11 0.357 -1.085 1.442
H12 -1.232 -1.394 0.711

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.41301.45292.44201.01451.96542.07112.17112.08753.34592.81512.7295
N21.41302.44201.45291.96541.01453.34592.81512.72952.07112.17112.0875
C31.45292.44202.87702.04242.81211.09351.10141.09503.91022.68353.1512
C42.44201.45292.87702.81212.04243.91022.68353.15121.09351.10141.0950
H51.01451.96542.04242.81212.75292.35782.49932.93823.71203.35152.7104
H61.96541.01452.81212.04242.75293.71203.35152.71042.35782.49932.9382
H72.07113.34591.09353.91022.35783.71201.77601.76614.95843.75104.0421
H82.17112.81511.10142.68352.49933.35151.77601.77653.75102.28392.7289
H92.08752.72951.09503.15122.93822.71041.76611.77654.04212.72893.7215
H103.34592.07113.91021.09353.71202.35784.95843.75104.04211.77601.7661
H112.81512.17112.68351.10143.35152.49933.75102.28392.72891.77601.7765
H122.72952.08753.15121.09502.71042.93824.04212.72893.72151.76611.7765

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 116.877 N1 N2 H6 106.974
N1 C3 H7 108.023 N1 C3 H8 115.734
N1 C3 H9 109.220 N2 N1 C3 116.877
N2 N1 H5 106.974 N2 C4 H10 108.023
N2 C4 H11 115.734 N2 C4 H12 109.220
C3 N1 H5 110.472 C4 N2 H6 110.472
H7 C3 H8 108.025 H7 C3 H9 107.607
H8 C3 H9 107.955 H10 C4 H11 108.025
H10 C4 H12 107.607 H11 C4 H12 107.955
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.444      
2 N -0.444      
3 C -0.349      
4 C -0.349      
5 H 0.320      
6 H 0.320      
7 H 0.168      
8 H 0.141      
9 H 0.163      
10 H 0.168      
11 H 0.141      
12 H 0.163      


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 1.494 1.494
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.563 -1.820 0.000
y -1.820 -25.571 0.000
z 0.000 0.000 -29.199
Traceless
 xyz
x 3.822 -1.820 0.000
y -1.820 0.810 0.000
z 0.000 0.000 -4.632
Polar
3z2-r2-9.264
x2-y22.008
xy-1.820
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.033 -0.224 0.000
y -0.224 6.325 0.000
z 0.000 0.000 4.978


<r2> (average value of r2) Å2
<r2> 90.728
(<r2>)1/2 9.525