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

using model chemistry: MP2/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP2/STO-3G
 hartrees
Energy at 0K-185.974024
Energy at 298.15K-185.981041
HF Energy-185.714309
Nuclear repulsion energy114.709918
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 MP2/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3546 3092 0.00      
2 Ag 3352 2923 0.00      
3 Ag 1695 1478 0.00      
4 Ag 1575 1373 0.00      
5 Ag 1345 1173 0.00      
6 Ag 1245 1086 0.00      
7 Ag 951 829 0.00      
8 Ag 581 506 0.00      
9 Au 3541 3088 0.95      
10 Au 1692 1475 5.66      
11 Au 1189 1036 0.10      
12 Au 282 246 3.87      
13 Au 129 112 0.62      
14 Bg 3541 3088 0.00      
15 Bg 1692 1475 0.00      
16 Bg 1101 960 0.00      
17 Bg 169 147 0.00      
18 Bu 3545 3091 1.50      
19 Bu 3352 2923 0.44      
20 Bu 1694 1477 4.01      
21 Bu 1566 1365 3.22      
22 Bu 1176 1025 1.05      
23 Bu 1082 944 5.81      
24 Bu 350 305 5.68      

Unscaled Zero Point Vibrational Energy (zpe) 20193.6 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 17606.8 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 MP2/STO-3G
ABC
1.17474 0.13966 0.13114

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.435 0.524 0.000
N2 -0.435 -0.524 0.000
C3 -0.435 1.805 0.000
C4 0.435 -1.805 0.000
H5 -1.517 1.573 0.000
H6 1.517 -1.573 0.000
H7 -0.174 2.396 0.898
H8 -0.174 2.396 -0.898
H9 0.174 -2.396 0.898
H10 0.174 -2.396 -0.898

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.36131.54802.32842.21542.35942.16372.16373.06553.0655
N21.36132.32841.54802.35942.21543.06553.06552.16372.1637
C31.54802.32843.71241.10653.90061.10641.10644.33814.3381
C42.32841.54803.71243.90061.10654.33814.33811.10641.1064
H52.21542.35941.10653.90064.37001.81261.81264.40634.4063
H62.35942.21543.90061.10654.37004.40634.40631.81261.8126
H72.16373.06551.10644.33811.81264.40631.79694.80385.1289
H82.16373.06551.10644.33811.81264.40631.79695.12894.8038
H93.06552.16374.33811.10644.40631.81264.80385.12891.7969
H103.06552.16374.33811.10644.40631.81265.12894.80381.7969

picture of (E)-1,2-Dimethyldiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 106.147 N1 C3 H5 112.078
N1 C3 H7 108.052 N1 C3 H8 108.052
N2 N1 C3 106.147 N2 C4 H6 112.078
N2 C4 H9 108.052 N2 C4 H10 108.052
H5 C3 H7 109.988 H5 C3 H8 109.988
H6 C4 H9 109.988 H6 C4 H10 109.988
H7 C3 H8 108.589 H9 C4 H10 108.589
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability