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

using model chemistry: HF/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 HF/aug-cc-pVDZ
 hartrees
Energy at 0K-189.261012
Energy at 298.15K-189.271636
Nuclear repulsion energy137.602734
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 HF/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 3765 3428 1.27      
2 A 3245 2955 3.76      
3 A 3208 2921 10.87      
4 A 3148 2866 117.07      
5 A 1687 1536 1.34      
6 A 1621 1476 0.48      
7 A 1590 1448 0.02      
8 A 1557 1418 0.45      
9 A 1378 1255 13.81      
10 A 1262 1149 0.00      
11 A 1228 1118 2.64      
12 A 992 903 9.77      
13 A 821 748 153.13      
14 A 364 332 9.27      
15 A 326 297 0.20      
16 A 188 171 0.56      
17 B 3783 3445 3.96      
18 B 3244 2954 84.52      
19 B 3207 2920 94.33      
20 B 3131 2851 8.58      
21 B 1621 1476 13.36      
22 B 1587 1445 15.17      
23 B 1580 1438 0.00      
24 B 1543 1405 0.53      
25 B 1277 1163 3.18      
26 B 1218 1109 21.39      
27 B 1112 1013 0.33      
28 B 816 743 32.88      
29 B 551 501 3.05      
30 B 236 215 0.90      

Unscaled Zero Point Vibrational Energy (zpe) 25641.6 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 23349.3 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 HF/aug-cc-pVDZ
ABC
0.50874 0.18611 0.15410

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.161 0.683 -0.671
N2 0.161 -0.683 -0.671
C3 0.161 1.445 0.522
C4 -0.161 -1.445 0.522
H5 -1.130 0.770 -0.904
H6 1.130 -0.770 -0.904
H7 -0.097 2.487 0.336
H8 -0.360 1.123 1.429
H9 1.235 1.394 0.706
H10 0.097 -2.487 0.336
H11 0.360 -1.123 1.429
H12 -1.235 -1.394 0.706

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.40411.45122.43971.00041.95752.06662.15462.08573.33632.81832.7142
N21.40412.43971.45121.95751.00043.33632.81832.71422.06662.15462.0857
C31.45122.43972.90772.03852.80641.08951.09461.09063.93692.73053.1691
C42.43971.45122.90772.80642.03853.93692.73053.16911.08951.09461.0906
H51.00041.95752.03852.80642.73432.35682.48212.92843.69423.35312.6995
H61.95751.00042.80642.03852.73433.69423.35312.69952.35682.48212.9284
H72.06663.33631.08953.93692.35683.69421.76801.76174.97793.79924.0618
H82.15462.81831.09462.73052.48213.35311.76801.77153.79922.35802.7610
H92.08572.71421.09063.16912.92842.69951.76171.77154.06182.76103.7248
H103.33632.06663.93691.08953.69422.35684.97793.79924.06181.76801.7617
H112.81832.15462.73051.09463.35312.48213.79922.35802.76101.76801.7715
H122.71422.08573.16911.09062.69952.92844.06182.76103.72481.76171.7715

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 117.385 N1 N2 H6 107.818
N1 C3 H7 108.016 N1 C3 H8 114.906
N1 C3 H9 109.464 N2 N1 C3 117.385
N2 N1 H5 107.818 N2 C4 H10 108.016
N2 C4 H11 114.906 N2 C4 H12 109.464
C3 N1 H5 111.169 C4 N2 H6 111.169
H7 C3 H8 108.090 H7 C3 H9 107.819
H8 C3 H9 108.325 H10 C4 H11 108.090
H10 C4 H12 107.819 H11 C4 H12 108.325
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.361      
2 N -0.361      
3 C 0.859      
4 C 0.859      
5 H -0.025      
6 H -0.025      
7 H -0.208      
8 H -0.101      
9 H -0.165      
10 H -0.208      
11 H -0.101      
12 H -0.165      


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 1.614 1.614
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.101 -1.706 0.000
y -1.706 -26.207 0.000
z 0.000 0.000 -30.007
Traceless
 xyz
x 4.006 -1.706 0.000
y -1.706 0.847 0.000
z 0.000 0.000 -4.854
Polar
3z2-r2-9.707
x2-y22.106
xy-1.706
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.786 -0.087 0.000
y -0.087 7.213 0.000
z 0.000 0.000 6.156


<r2> (average value of r2) Å2
<r2> 91.341
(<r2>)1/2 9.557