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All results from a given calculation for CH3NNCH3 ((Z)-1,2-Dimethyldiazene)

using model chemistry: LSDA/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-188.248301
Energy at 298.15K-188.255798
HF Energy-188.248301
Nuclear repulsion energy123.517580
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/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3094 3044 0.01      
2 A1 2929 2882 7.15      
3 A1 1638 1612 11.47      
4 A1 1395 1372 1.59      
5 A1 1312 1291 32.81      
6 A1 1041 1024 4.65      
7 A1 917 902 0.00      
8 A1 384 378 1.01      
9 A2 3014 2966 0.00      
10 A2 1391 1368 0.00      
11 A2 1036 1019 0.00      
12 A2 484 476 0.00      
13 A2 136 134 0.00      
14 B1 2994 2946 13.72      
15 B1 1419 1397 29.02      
16 B1 869 855 0.40      
17 B1 218 214 0.15      
18 B2 3094 3045 15.40      
19 B2 2939 2892 0.23      
20 B2 1376 1354 17.14      
21 B2 1294 1273 0.67      
22 B2 1123 1105 7.70      
23 B2 975 959 23.93      
24 B2 627 617 1.33      

Unscaled Zero Point Vibrational Energy (zpe) 17847.6 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 17562.0 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/6-31G(2df,p)
ABC
0.55118 0.23470 0.17551

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.621 -0.779
N2 0.000 -0.621 -0.779
C3 0.000 1.319 0.492
C4 0.000 -1.319 0.492
H5 0.000 2.401 0.302
H6 0.000 -2.401 0.302
H7 -0.888 1.053 1.099
H8 0.888 1.053 1.099
H9 0.888 -1.053 1.099
H10 -0.888 -1.053 1.099

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24131.44962.31872.08303.20942.12152.12152.66752.6675
N21.24132.31871.44963.20942.08302.66752.66752.12152.1215
C31.44962.31872.63831.09843.72511.10821.10822.60492.6049
C42.31871.44962.63833.72511.09842.60492.60491.10821.1082
H52.08303.20941.09843.72514.80231.80001.80003.65463.6546
H63.20942.08303.72511.09844.80233.65463.65461.80001.8000
H72.12152.66751.10822.60491.80003.65461.77612.75532.1064
H82.12152.66751.10822.60491.80003.65461.77612.10642.7553
H92.66752.12152.60491.10823.65461.80002.75532.10641.7761
H102.66752.12152.60491.10823.65461.80002.10642.75531.7761

picture of (Z)-1,2-Dimethyldiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 118.807 N1 C3 H5 108.887
N1 C3 H7 111.378 N1 C3 H8 111.378
N2 N1 C3 118.807 N2 C4 H6 108.887
N2 C4 H9 111.378 N2 C4 H10 111.378
H5 C3 H7 109.317 H5 C3 H8 109.317
H6 C4 H9 109.317 H6 C4 H10 109.317
H7 C3 H8 106.517 H9 C4 H10 106.517
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.059      
2 N -0.059      
3 C -0.446      
4 C -0.446      
5 H 0.171      
6 H 0.171      
7 H 0.167      
8 H 0.167      
9 H 0.167      
10 H 0.167      


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 3.115 3.115
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.350 0.000 0.000
y 0.000 -23.330 0.000
z 0.000 0.000 -28.377
Traceless
 xyz
x 1.504 0.000 0.000
y 0.000 3.034 0.000
z 0.000 0.000 -4.537
Polar
3z2-r2-9.075
x2-y2-1.020
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.289 0.000 0.000
y 0.000 7.336 0.000
z 0.000 0.000 5.150


<r2> (average value of r2) Å2
<r2> 77.633
(<r2>)1/2 8.811