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

using model chemistry: HF/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 HF/CEP-31G
 hartrees
Energy at 0K-34.848274
Energy at 298.15K-34.858631
Nuclear repulsion energy80.255328
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/CEP-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 3840 3462 0.07      
2 A 3305 2979 12.06      
3 A 3258 2936 16.61      
4 A 3176 2863 196.23      
5 A 1675 1510 4.84      
6 A 1655 1492 0.00      
7 A 1634 1473 0.02      
8 A 1592 1435 0.47      
9 A 1397 1260 13.99      
10 A 1271 1145 0.22      
11 A 1242 1119 0.03      
12 A 978 882 7.82      
13 A 732 660 299.31      
14 A 374 337 10.79      
15 A 272 245 3.02      
16 A 172 155 0.42      
17 B 3853 3473 1.49      
18 B 3304 2978 147.76      
19 B 3258 2937 179.30      
20 B 3160 2849 17.83      
21 B 1657 1494 12.76      
22 B 1627 1466 16.39      
23 B 1604 1446 0.26      
24 B 1579 1423 0.38      
25 B 1284 1157 8.54      
26 B 1229 1108 19.34      
27 B 1115 1005 0.79      
28 B 652 588 54.94      
29 B 520 469 22.01      
30 B 209 189 2.32      

Unscaled Zero Point Vibrational Energy (zpe) 25810.1 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 23265.3 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/CEP-31G
ABC
0.51156 0.17562 0.14699

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.169 0.688 -0.653
N2 0.169 -0.688 -0.653
C3 0.169 1.500 0.523
C4 -0.169 -1.500 0.523
H5 -1.092 0.828 -1.016
H6 1.092 -0.828 -1.016
H7 -0.085 2.535 0.306
H8 -0.348 1.204 1.442
H9 1.243 1.448 0.702
H10 0.085 -2.535 0.306
H11 0.348 -1.204 1.442
H12 -1.243 -1.448 0.702

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.41731.46842.48381.00082.00502.08302.16542.09953.37272.87062.7479
N21.41732.48381.46842.00501.00083.37272.87062.74792.08302.16542.0995
C31.46842.48383.01832.09972.93871.08841.09561.08964.04172.86173.2732
C42.48381.46843.01832.93872.09974.04172.86173.27321.08841.09561.0896
H51.00082.00502.09972.93872.74002.38232.59562.96393.80043.49942.8555
H62.00501.00082.93872.09972.74003.80043.49942.85552.38232.59562.9639
H72.08303.37271.08844.04172.38233.80041.76981.76165.07363.93264.1669
H82.16542.87061.09562.86172.59563.49941.76981.77153.93262.50752.8953
H92.09952.74791.08963.27322.96392.85551.76161.77154.16692.89533.8162
H103.37272.08304.04171.08843.80042.38235.07363.93264.16691.76981.7616
H112.87062.16542.86171.09563.49942.59563.93262.50752.89531.76981.7715
H122.74792.09953.27321.08962.85552.96394.16692.89533.81621.76161.7715

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 118.784 N1 N2 H6 110.847
N1 C3 H7 108.197 N1 C3 H8 114.470
N1 C3 H9 109.437 N2 N1 C3 118.784
N2 N1 H5 110.847 N2 C4 H10 108.197
N2 C4 H11 114.470 N2 C4 H12 109.437
C3 N1 H5 115.194 C4 N2 H6 115.194
H7 C3 H8 108.262 H7 C3 H9 107.962
H8 C3 H9 108.327 H10 C4 H11 108.262
H10 C4 H12 107.962 H11 C4 H12 108.327
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.353      
2 N -0.353      
3 C -0.313      
4 C -0.313      
5 H 0.278      
6 H 0.278      
7 H 0.150      
8 H 0.106      
9 H 0.132      
10 H 0.150      
11 H 0.106      
12 H 0.132      


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 1.821 1.821
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.919 -2.086 0.000
y -2.086 -25.315 0.000
z 0.000 0.000 -29.582
Traceless
 xyz
x 3.529 -2.086 0.000
y -2.086 1.435 0.000
z 0.000 0.000 -4.965
Polar
3z2-r2-9.930
x2-y21.396
xy-2.086
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.471 -0.239 0.000
y -0.239 5.621 0.000
z 0.000 0.000 4.469


<r2> (average value of r2) Å2
<r2> 80.551
(<r2>)1/2 8.975