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

using model chemistry: BLYP/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 BLYP/6-31G
 hartrees
Energy at 0K-190.323929
Energy at 298.15K-190.333949
Nuclear repulsion energy134.060241
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 BLYP/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 3407 3382 1.48      
2 A 3044 3021 3.74      
3 A 2992 2969 3.07      
4 A 2893 2871 169.60      
5 A 1522 1511 2.86      
6 A 1514 1502 0.34      
7 A 1492 1480 0.30      
8 A 1449 1438 0.41      
9 A 1220 1211 11.29      
10 A 1119 1110 4.70      
11 A 1056 1048 5.59      
12 A 909 902 23.46      
13 A 573 568 185.01      
14 A 341 338 14.45      
15 A 260 258 3.81      
16 A 168 167 0.23      
17 B 3424 3398 5.60      
18 B 3044 3021 65.54      
19 B 2993 2971 96.10      
20 B 2874 2853 15.35      
21 B 1524 1513 11.00      
22 B 1479 1468 15.40      
23 B 1446 1435 1.82      
24 B 1433 1422 0.74      
25 B 1145 1136 7.70      
26 B 1110 1101 12.50      
27 B 964 957 0.64      
28 B 610 606 40.62      
29 B 472 468 10.80      
30 B 210 208 2.31      

Unscaled Zero Point Vibrational Energy (zpe) 23342.5 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 23165.0 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 BLYP/6-31G
ABC
0.49591 0.17246 0.14417

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.169 0.700 -0.669
N2 0.169 -0.700 -0.669
C3 0.169 1.509 0.529
C4 -0.169 -1.509 0.529
H5 -1.140 0.816 -0.975
H6 1.140 -0.816 -0.975
H7 -0.160 2.545 0.341
H8 -0.292 1.170 1.483
H9 1.264 1.520 0.664
H10 0.160 -2.545 0.341
H11 0.292 -1.170 1.483
H12 -1.264 -1.520 0.664

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.44051.48462.51351.02452.02562.10302.20672.12203.41442.88852.8123
N21.44052.51351.48462.02561.02453.41442.88852.81232.10302.20672.1220
C31.48462.51353.03722.11042.93411.10261.11251.10374.05832.84673.3539
C42.51351.48463.03722.93412.11044.05832.84673.35391.10261.11251.1037
H51.02452.02562.11042.93412.80312.38322.62412.99333.83563.46892.8563
H62.02561.02452.93412.11042.80313.83563.46892.85632.38322.62412.9933
H72.10303.41441.10264.05832.38323.83561.79241.78365.09953.91264.2248
H82.20672.88851.11252.84672.62413.46891.79241.79273.91262.41162.9756
H92.12202.81231.10373.35392.99332.85631.78361.79274.22482.97563.9543
H103.41442.10304.05831.10263.83562.38325.09953.91264.22481.79241.7836
H112.88852.20672.84671.11253.46892.62413.91262.41162.97561.79241.7927
H122.81232.12203.35391.10372.85632.99334.22482.97563.95431.78361.7927

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 118.463 N1 N2 H6 109.357
N1 C3 H7 107.835 N1 C3 H8 115.607
N1 C3 H9 109.255 N2 N1 C3 118.463
N2 N1 H5 109.357 N2 C4 H10 107.835
N2 C4 H11 115.607 N2 C4 H12 109.255
C3 N1 H5 113.229 C4 N2 H6 113.229
H7 C3 H8 108.031 H7 C3 H9 107.885
H8 C3 H9 107.983 H10 C4 H11 108.031
H10 C4 H12 107.885 H11 C4 H12 107.983
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.405      
2 N -0.405      
3 C -0.231      
4 C -0.231      
5 H 0.274      
6 H 0.274      
7 H 0.128      
8 H 0.105      
9 H 0.129      
10 H 0.128      
11 H 0.105      
12 H 0.129      


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 1.455 1.455
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.041 -1.992 0.000
y -1.992 -25.594 0.000
z 0.000 0.000 -29.466
Traceless
 xyz
x 3.489 -1.992 0.000
y -1.992 1.159 0.000
z 0.000 0.000 -4.649
Polar
3z2-r2-9.297
x2-y21.554
xy-1.992
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.075 -0.287 0.000
y -0.287 6.768 0.000
z 0.000 0.000 5.110


<r2> (average value of r2) Å2
<r2> 96.106
(<r2>)1/2 9.803