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

using model chemistry: MP2=FULL/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=FULL/STO-3G
 hartrees
Energy at 0K-185.975294
Energy at 298.15K-185.982312
HF Energy-185.714397
Nuclear repulsion energy114.723572
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=FULL/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 3547 3153 0.00      
2 Ag 3353 2980 0.00      
3 Ag 1695 1506 0.00      
4 Ag 1575 1400 0.00      
5 Ag 1346 1196 0.00      
6 Ag 1245 1107 0.00      
7 Ag 951 845 0.00      
8 Ag 581 516 0.00      
9 Au 3542 3149 0.94      
10 Au 1692 1504 5.67      
11 Au 1189 1057 0.10      
12 Au 282 251 3.87      
13 Au 129 115 0.62      
14 Bg 3542 3148 0.00      
15 Bg 1692 1504 0.00      
16 Bg 1101 978 0.00      
17 Bg 169 150 0.00      
18 Bu 3546 3152 1.49      
19 Bu 3353 2980 0.44      
20 Bu 1694 1506 4.02      
21 Bu 1566 1392 3.21      
22 Bu 1176 1045 1.06      
23 Bu 1082 962 5.83      
24 Bu 350 311 5.68      

Unscaled Zero Point Vibrational Energy (zpe) 20197.2 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 17953.3 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 MP2=FULL/STO-3G
ABC
1.17514 0.13969 0.13117

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 1.804 0.000
C4 0.435 -1.804 0.000
H5 -1.516 1.573 0.000
H6 1.516 -1.573 0.000
H7 -0.174 2.395 0.898
H8 -0.174 2.395 -0.898
H9 0.174 -2.395 0.898
H10 0.174 -2.395 -0.898

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.36111.54772.32812.21522.35932.16352.16353.06533.0653
N21.36112.32811.54772.35932.21523.06533.06532.16352.1635
C31.54772.32813.71201.10643.90031.10631.10634.33774.3377
C42.32811.54773.71203.90031.10644.33774.33771.10631.1063
H52.21522.35931.10643.90034.36971.81241.81244.40604.4060
H62.35932.21523.90031.10644.36974.40604.40601.81241.8124
H72.16353.06531.10634.33771.81244.40601.79674.80345.1284
H82.16353.06531.10634.33771.81244.40601.79675.12844.8034
H93.06532.16354.33771.10634.40601.81244.80345.12841.7967
H103.06532.16354.33771.10634.40601.81245.12844.80341.7967

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 106.156 N1 C3 H5 112.084
N1 C3 H7 108.055 N1 C3 H8 108.055
N2 N1 C3 106.156 N2 C4 H6 112.084
N2 C4 H9 108.055 N2 C4 H10 108.055
H5 C3 H7 109.984 H5 C3 H8 109.984
H6 C4 H9 109.984 H6 C4 H10 109.984
H7 C3 H8 108.585 H9 C4 H10 108.585
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability