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

using model chemistry: B97D3/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B97D3/cc-pVTZ
 hartrees
Energy at 0K-190.437562
Energy at 298.15K-190.447800
HF Energy-190.437562
Nuclear repulsion energy136.287881
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 B97D3/cc-pVTZ
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 3437 3389 0.00      
2 A 3043 3000 2.70      
3 A 2997 2956 3.59      
4 A 2920 2879 143.18      
5 A 1517 1496 0.77      
6 A 1488 1467 0.95      
7 A 1456 1436 0.07      
8 A 1414 1394 0.00      
9 A 1225 1208 10.88      
10 A 1111 1096 0.04      
11 A 1059 1044 3.84      
12 A 918 905 21.02      
13 A 683 674 121.08      
14 A 331 327 9.46      
15 A 288 284 0.08      
16 A 178 175 0.39      
17 B 3456 3408 1.67      
18 B 3042 3000 64.15      
19 B 2998 2956 78.74      
20 B 2903 2862 12.98      
21 B 1488 1468 10.42      
22 B 1450 1430 14.18      
23 B 1425 1405 0.30      
24 B 1400 1380 0.54      
25 B 1140 1124 2.47      
26 B 1106 1091 17.02      
27 B 976 963 0.13      
28 B 746 736 30.98      
29 B 494 488 2.18      
30 B 215 212 1.09      

Unscaled Zero Point Vibrational Energy (zpe) 23453.0 cm-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 23124.7 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 B97D3/cc-pVTZ
ABC
0.49500 0.18372 0.15157

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.161 0.696 -0.685
N2 0.161 -0.696 -0.685
C3 0.161 1.451 0.529
C4 -0.161 -1.451 0.529
H5 -1.154 0.763 -0.886
H6 1.154 -0.763 -0.886
H7 -0.118 2.496 0.359
H8 -0.339 1.109 1.450
H9 1.243 1.416 0.697
H10 0.118 -2.496 0.359
H11 0.339 -1.109 1.450
H12 -1.243 -1.416 0.697

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
N11.42791.46602.46651.01561.97392.08202.18232.09783.37002.84002.7460
N21.42792.46651.46601.97391.01563.37002.84002.74602.08202.18232.0978
C31.46602.46652.92022.05102.80941.09511.10251.09613.95152.72643.1970
C42.46651.46602.92022.80942.05103.95152.72643.19701.09511.10251.0961
H51.01561.97392.05102.80942.76672.37242.49862.94633.71383.34552.6948
H61.97391.01562.80942.05102.76673.71383.34552.69482.37242.49862.9463
H72.08203.37001.09513.95152.37243.71381.77911.77084.99833.79434.0849
H82.18232.84001.10252.72642.49863.34551.77911.77973.79432.31892.7856
H92.09782.74601.09613.19702.94632.69481.77081.77974.08492.78563.7690
H103.37002.08203.95151.09513.71382.37244.99833.79434.08491.77911.7708
H112.84002.18232.72641.10253.34552.49863.79432.31892.78561.77911.7797
H122.74602.09783.19701.09612.69482.94634.08492.78563.76901.77081.7797

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 117.616 N1 N2 H6 108.665
N1 C3 H7 107.943 N1 C3 H8 115.697
N1 C3 H9 109.419 N2 N1 C3 117.616
N2 N1 H5 108.665 N2 C4 H10 107.943
N2 C4 H11 115.697 N2 C4 H12 109.419
C3 N1 H5 109.756 C4 N2 H6 109.756
H7 C3 H8 108.065 H7 C3 H9 107.811
H8 C3 H9 107.649 H10 C4 H11 108.065
H10 C4 H12 107.811 H11 C4 H12 107.649
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.162      
2 N -0.162      
3 C -0.156      
4 C -0.156      
5 H 0.112      
6 H 0.112      
7 H 0.079      
8 H 0.052      
9 H 0.075      
10 H 0.079      
11 H 0.052      
12 H 0.075      


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 1.357 1.357
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.086 -1.604 0.000
y -1.604 -26.205 0.000
z 0.000 0.000 -29.710
Traceless
 xyz
x 3.871 -1.604 0.000
y -1.604 0.693 0.000
z 0.000 0.000 -4.564
Polar
3z2-r2-9.129
x2-y22.119
xy-1.604
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.982 -0.138 0.000
y -0.138 7.779 0.000
z 0.000 0.000 6.246


<r2> (average value of r2) Å2
<r2> 92.425
(<r2>)1/2 9.614