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

using model chemistry: B3LYP/CEP-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 B3LYP/CEP-31G*
 hartrees
Energy at 0K-35.868032
Energy at 298.15K-35.878301
Nuclear repulsion energy79.933119
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 B3LYP/CEP-31G*
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 3513 3393 1.27      
2 A 3105 2998 5.07      
3 A 3066 2961 6.91      
4 A 2994 2891 150.33      
5 A 1543 1491 1.15      
6 A 1514 1463 0.53      
7 A 1488 1437 0.16      
8 A 1443 1394 0.02      
9 A 1246 1203 13.81      
10 A 1129 1090 1.27      
11 A 1113 1075 0.82      
12 A 923 891 24.18      
13 A 734 709 143.88      
14 A 325 313 9.14      
15 A 305 294 0.10      
16 A 173 167 1.05      
17 B 3530 3409 1.69      
18 B 3104 2998 92.76      
19 B 3067 2962 108.20      
20 B 2977 2875 11.93      
21 B 1515 1463 10.25      
22 B 1480 1429 13.92      
23 B 1447 1397 0.85      
24 B 1425 1377 1.20      
25 B 1157 1118 6.03      
26 B 1121 1082 16.02      
27 B 1001 966 0.30      
28 B 773 746 31.76      
29 B 490 473 2.25      
30 B 229 221 1.11      

Unscaled Zero Point Vibrational Energy (zpe) 23963.3 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 23141.3 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 B3LYP/CEP-31G*
ABC
0.48145 0.18242 0.14908

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.152 0.706 -0.698
N2 0.152 -0.706 -0.698
C3 0.152 1.454 0.541
C4 -0.152 -1.454 0.541
H5 -1.147 0.788 -0.917
H6 1.147 -0.788 -0.917
H7 -0.113 2.512 0.367
H8 -0.383 1.110 1.452
H9 1.238 1.408 0.740
H10 0.113 -2.512 0.367
H11 0.383 -1.110 1.452
H12 -1.238 -1.408 0.740

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.44381.47952.49051.02291.99122.09762.20082.11953.40022.86522.7777
N21.44382.49051.47951.99121.02293.40022.86522.77772.09762.20082.1195
C31.47952.49052.92412.06362.85381.10461.11081.10573.97062.73123.1876
C42.49051.47952.92412.85382.06363.97062.73123.18761.10461.11081.1057
H51.02291.99122.06362.85382.78332.38622.51072.97003.75843.39962.7517
H61.99121.02292.85382.06362.78333.75843.39962.75172.38622.51072.9700
H72.09763.40021.10463.97062.38623.75841.79401.78455.02993.81414.0955
H82.20082.86521.11082.73122.51073.39961.79401.79563.81412.34862.7530
H92.11952.77771.10573.18762.97002.75171.78451.79564.09552.75303.7495
H103.40022.09763.97061.10463.75842.38625.02993.81414.09551.79401.7845
H112.86522.20082.73121.11083.39962.51073.81412.34862.75301.79401.7956
H122.77772.11953.18761.10572.75172.97004.09552.75303.74951.78451.7956

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 116.845 N1 N2 H6 106.406
N1 C3 H7 107.645 N1 C3 H8 115.608
N1 C3 H9 109.289 N2 N1 C3 116.845
N2 N1 H5 106.406 N2 C4 H10 107.645
N2 C4 H11 115.608 N2 C4 H12 109.289
C3 N1 H5 109.763 C4 N2 H6 109.763
H7 C3 H8 108.146 H7 C3 H9 107.680
H8 C3 H9 108.208 H10 C4 H11 108.146
H10 C4 H12 107.680 H11 C4 H12 108.208
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.252      
2 N -0.252      
3 C -0.506      
4 C -0.506      
5 H 0.248      
6 H 0.248      
7 H 0.195      
8 H 0.151      
9 H 0.164      
10 H 0.195      
11 H 0.151      
12 H 0.164      


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 1.866 1.866
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.368 -1.851 0.000
y -1.851 -25.522 0.000
z 0.000 0.000 -29.570
Traceless
 xyz
x 4.178 -1.851 0.000
y -1.851 0.947 0.000
z 0.000 0.000 -5.125
Polar
3z2-r2-10.250
x2-y22.154
xy-1.851
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.976 -0.159 0.000
y -0.159 6.362 0.000
z 0.000 0.000 5.044


<r2> (average value of r2) Å2
<r2> 79.444
(<r2>)1/2 8.913