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

using model chemistry: LSDA/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at LSDA/6-311G**
 hartrees
Energy at 0K-189.525261
Energy at 298.15K-189.535500
Nuclear repulsion energy137.949609
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 LSDA/6-311G**
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 3434 3391 0.01      
2 A 3042 3005 1.61      
3 A 2978 2941 1.28      
4 A 2882 2847 134.42      
5 A 1480 1462 3.53      
6 A 1440 1422 2.11      
7 A 1410 1392 1.37      
8 A 1371 1354 1.10      
9 A 1237 1222 11.11      
10 A 1147 1133 1.11      
11 A 1092 1078 0.44      
12 A 925 914 3.97      
13 A 697 688 184.56      
14 A 340 336 13.07      
15 A 289 285 0.50      
16 A 189 186 0.07      
17 B 3451 3408 2.76      
18 B 3042 3005 32.22      
19 B 2979 2943 57.16      
20 B 2867 2831 11.52      
21 B 1454 1436 14.12      
22 B 1404 1387 13.39      
23 B 1390 1373 11.47      
24 B 1358 1342 5.41      
25 B 1143 1129 7.39      
26 B 1094 1080 5.90      
27 B 1015 1003 2.45      
28 B 681 673 46.14      
29 B 497 491 4.70      
30 B 213 210 2.01      

Unscaled Zero Point Vibrational Energy (zpe) 23269.1 cm-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 22982.9 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 LSDA/6-311G**
ABC
0.50218 0.19136 0.15719

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.158 0.679 -0.674
N2 0.158 -0.679 -0.674
C3 0.158 1.416 0.522
C4 -0.158 -1.416 0.522
H5 -1.140 0.786 -0.935
H6 1.140 -0.786 -0.935
H7 -0.133 2.468 0.374
H8 -0.327 1.054 1.456
H9 1.250 1.400 0.686
H10 0.133 -2.468 0.374
H11 0.327 -1.054 1.456
H12 -1.250 -1.400 0.686

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.39491.43972.41301.02251.97502.07302.16872.08553.32992.78832.7140
N21.39492.41301.43971.97501.02253.32992.78832.71402.07302.16872.0855
C31.43972.41302.85012.05092.81781.10101.11221.10423.88702.64653.1526
C42.41301.43972.85012.81782.05093.88702.64653.15261.10101.11221.1042
H51.02251.97502.05092.81782.77002.35752.53962.95263.73153.35492.7239
H61.97501.02252.81782.05092.77003.73153.35492.72392.35752.53962.9526
H72.07303.32991.10103.88702.35753.73151.79011.77474.94283.71304.0378
H82.16872.78831.11222.64652.53963.35491.79011.78773.71302.20762.7326
H92.08552.71401.10423.15262.95262.72391.77471.78774.03782.73263.7531
H103.32992.07303.88701.10103.73152.35754.94283.71304.03781.79011.7747
H112.78832.16872.64651.11223.35492.53963.71302.20762.73261.79011.7877
H122.71402.08553.15261.10422.72392.95264.03782.73263.75311.77471.7877

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 116.684 N1 N2 H6 108.593
N1 C3 H7 108.625 N1 C3 H8 115.793
N1 C3 H9 109.420 N2 N1 C3 116.684
N2 N1 H5 108.593 N2 C4 H10 108.625
N2 C4 H11 115.793 N2 C4 H12 109.420
C3 N1 H5 111.690 C4 N2 H6 111.690
H7 C3 H8 107.968 H7 C3 H9 107.175
H8 C3 H9 107.531 H10 C4 H11 107.968
H10 C4 H12 107.175 H11 C4 H12 107.531
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.322      
2 N -0.322      
3 C -0.336      
4 C -0.336      
5 H 0.228      
6 H 0.228      
7 H 0.152      
8 H 0.129      
9 H 0.149      
10 H 0.152      
11 H 0.129      
12 H 0.149      


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 1.239 1.239
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.292 -1.853 0.000
y -1.853 -26.090 0.000
z 0.000 0.000 -29.677
Traceless
 xyz
x 3.592 -1.853 0.000
y -1.853 0.894 0.000
z 0.000 0.000 -4.486
Polar
3z2-r2-8.973
x2-y21.798
xy-1.853
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.689 -0.194 0.000
y -0.194 7.280 0.000
z 0.000 0.000 5.828


<r2> (average value of r2) Å2
<r2> 90.216
(<r2>)1/2 9.498