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

using model chemistry: B1B95/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-190.402993
Energy at 298.15K-190.413337
Nuclear repulsion energy137.246275
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/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3541 3392 1.01      
2 A 3134 3002 1.94      
3 A 3086 2956 5.39      
4 A 3005 2879 118.61      
5 A 1539 1474 1.24      
6 A 1492 1429 0.76      
7 A 1458 1396 0.01      
8 A 1416 1356 0.01      
9 A 1255 1203 10.76      
10 A 1155 1106 1.29      
11 A 1123 1076 0.07      
12 A 934 895 7.61      
13 A 734 703 138.97      
14 A 338 323 8.86      
15 A 313 299 0.67      
16 A 172 165 0.27      
17 B 3558 3408 2.16      
18 B 3135 3003 47.86      
19 B 3087 2957 61.61      
20 B 2992 2866 9.54      
21 B 1492 1429 11.58      
22 B 1454 1393 16.77      
23 B 1443 1382 0.61      
24 B 1404 1345 0.91      
25 B 1171 1121 4.11      
26 B 1120 1073 12.53      
27 B 1033 989 0.72      
28 B 744 712 33.36      
29 B 510 488 2.60      
30 B 219 210 0.87      

Unscaled Zero Point Vibrational Energy (zpe) 24026.4 cm-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 23014.9 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/aug-cc-pVDZ
ABC
0.49697 0.18860 0.15449

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/aug-cc-pVDZ

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 1.429 0.530
C4 -0.153 -1.429 0.530
H5 -1.135 0.781 -0.921
H6 1.135 -0.781 -0.921
H7 -0.113 2.479 0.362
H8 -0.371 1.084 1.437
H9 1.233 1.385 0.719
H10 0.113 -2.479 0.362
H11 0.371 -1.084 1.437
H12 -1.233 -1.385 0.719

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.41291.45362.44181.01411.96892.07292.16762.09073.34742.81362.7270
N21.41292.44181.45361.96891.01413.34742.81362.72702.07292.16762.0907
C31.45362.44182.87492.04582.82031.09601.10311.09763.91242.68083.1425
C42.44181.45362.87492.82032.04583.91242.68083.14251.09601.10311.0976
H51.01411.96892.04582.82032.75442.36142.49722.94323.71883.36252.7183
H61.96891.01412.82032.04582.75443.71883.36252.71832.36142.49722.9432
H72.07293.34741.09603.91242.36143.71881.78021.77134.96363.75314.0389
H82.16762.81361.10312.68082.49723.36251.78021.78353.75312.29172.7114
H92.09072.72701.09763.14252.94322.71831.77131.78354.03892.71143.7084
H103.34742.07293.91241.09603.71882.36144.96363.75314.03891.78021.7713
H112.81362.16762.68081.10313.36252.49723.75312.29172.71141.78021.7835
H122.72702.09073.14251.09762.71832.94324.03892.71143.70841.77131.7835

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 116.819 N1 N2 H6 107.287
N1 C3 H7 107.965 N1 C3 H8 115.270
N1 C3 H9 109.283 N2 N1 C3 116.819
N2 N1 H5 107.287 N2 C4 H10 107.965
N2 C4 H11 115.270 N2 C4 H12 109.283
C3 N1 H5 110.735 C4 N2 H6 110.735
H7 C3 H8 108.101 H7 C3 H9 107.701
H8 C3 H9 108.276 H10 C4 H11 108.101
H10 C4 H12 107.701 H11 C4 H12 108.276
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.140      
2 N -0.140      
3 C 1.013      
4 C 1.013      
5 H -0.071      
6 H -0.071      
7 H -0.341      
8 H -0.197      
9 H -0.264      
10 H -0.341      
11 H -0.197      
12 H -0.264      


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 1.490 1.490
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.306 -1.704 0.000
y -1.704 -26.199 0.000
z 0.000 0.000 -29.994
Traceless
 xyz
x 3.791 -1.704 0.000
y -1.704 0.951 0.000
z 0.000 0.000 -4.742
Polar
3z2-r2-9.484
x2-y21.893
xy-1.704
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.284 -0.102 0.000
y -0.102 7.977 0.000
z 0.000 0.000 6.878


<r2> (average value of r2) Å2
<r2> 91.188
(<r2>)1/2 9.549