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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-190.384724
Energy at 298.15K-190.395075
Nuclear repulsion energy137.322973
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 3554 3394 0.47      
2 A 3140 2999 2.57      
3 A 3092 2952 6.31      
4 A 3007 2871 116.56      
5 A 1549 1479 2.15      
6 A 1525 1456 1.07      
7 A 1495 1427 0.03      
8 A 1451 1386 0.01      
9 A 1270 1213 13.84      
10 A 1162 1110 1.25      
11 A 1137 1086 0.00      
12 A 946 904 13.03      
13 A 735 702 162.62      
14 A 337 322 10.52      
15 A 311 297 0.02      
16 A 181 173 0.43      
17 B 3571 3409 1.58      
18 B 3140 2998 50.09      
19 B 3091 2952 73.15      
20 B 2992 2857 9.10      
21 B 1528 1459 11.03      
22 B 1487 1420 14.55      
23 B 1458 1392 0.13      
24 B 1434 1369 0.52      
25 B 1178 1125 5.33      
26 B 1136 1084 16.16      
27 B 1036 990 0.53      
28 B 757 723 37.94      
29 B 505 482 3.04      
30 B 225 215 1.32      

Unscaled Zero Point Vibrational Energy (zpe) 24215.3 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 23120.8 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 B1B95/6-31G**
ABC
0.49973 0.18790 0.15440

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 -0.156 0.689 -0.681
N2 0.156 -0.689 -0.681
C3 0.156 1.433 0.527
C4 -0.156 -1.433 0.527
H5 -1.140 0.773 -0.907
H6 1.140 -0.773 -0.907
H7 -0.124 2.476 0.365
H8 -0.343 1.087 1.445
H9 1.236 1.405 0.701
H10 0.124 -2.476 0.365
H11 0.343 -1.087 1.445
H12 -1.236 -1.405 0.701

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.41211.45252.44121.01341.96632.07142.17082.08793.34512.81432.7310
N21.41212.44121.45251.96631.01343.34512.81432.73102.07142.17082.0879
C31.45252.44122.88272.04252.80881.09251.10061.09433.91282.68843.1656
C42.44121.45252.88272.80882.04253.91282.68843.16561.09251.10061.0943
H51.01341.96632.04252.80882.75462.35652.50312.93783.71123.34502.7085
H61.96631.01342.80882.04252.75463.71123.34502.70852.35652.50312.9378
H72.07143.34511.09253.91282.35653.71121.77321.76374.95903.75264.0514
H82.17082.81431.10062.68842.50313.34501.77321.77423.75262.27962.7497
H92.08792.73101.09433.16562.93782.70851.76371.77424.05142.74973.7425
H103.34512.07143.91281.09253.71122.35654.95903.75264.05141.77321.7637
H112.81432.17082.68841.10063.34502.50313.75262.27962.74971.77321.7742
H122.73102.08793.16561.09432.70852.93784.05142.74973.74251.76371.7742

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 116.895 N1 N2 H6 107.175
N1 C3 H7 108.130 N1 C3 H8 115.797
N1 C3 H9 109.325 N2 N1 C3 116.895
N2 N1 H5 107.175 N2 C4 H10 108.130
N2 C4 H11 115.797 N2 C4 H12 109.325
C3 N1 H5 110.584 C4 N2 H6 110.584
H7 C3 H8 107.913 H7 C3 H9 107.517
H8 C3 H9 107.868 H10 C4 H11 107.913
H10 C4 H12 107.517 H11 C4 H12 107.868
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 -0.396      
2 N -0.396      
3 C -0.218      
4 C -0.218      
5 H 0.263      
6 H 0.263      
7 H 0.126      
8 H 0.101      
9 H 0.124      
10 H 0.126      
11 H 0.101      
12 H 0.124      


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 1.466 1.466
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.575 -1.759 0.000
y -1.759 -25.509 0.000
z 0.000 0.000 -29.120
Traceless
 xyz
x 3.740 -1.759 0.000
y -1.759 0.838 0.000
z 0.000 0.000 -4.578
Polar
3z2-r2-9.156
x2-y21.934
xy-1.759
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.119 -0.216 0.000
y -0.216 6.433 0.000
z 0.000 0.000 5.057


<r2> (average value of r2) Å2
<r2> 90.772
(<r2>)1/2 9.527