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

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-188.781645
Energy at 298.15K-188.789051
HF Energy-188.128138
Nuclear repulsion energy119.953982
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/TZVP
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 3188 3022 0.00      
2 Ag 3079 2918 0.00      
3 Ag 1577 1495 0.00      
4 Ag 1495 1417 0.00      
5 Ag 1437 1362 0.00      
6 Ag 1230 1166 0.00      
7 Ag 949 900 0.00      
8 Ag 607 576 0.00      
9 Au 3183 3017 23.00      
10 Au 1497 1419 15.61      
11 Au 1157 1097 2.97      
12 Au 295 279 6.02      
13 Au 141 134 1.73      
14 Bg 3183 3017 0.00      
15 Bg 1497 1419 0.00      
16 Bg 1057 1002 0.00      
17 Bg 205 195 0.00      
18 Bu 3188 3022 26.70      
19 Bu 3078 2918 39.70      
20 Bu 1504 1426 24.91      
21 Bu 1446 1370 1.85      
22 Bu 1159 1099 1.45      
23 Bu 1053 998 5.25      
24 Bu 362 343 13.44      

Unscaled Zero Point Vibrational Energy (zpe) 18782.9 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 17804.3 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/TZVP
ABC
1.38003 0.14894 0.14148

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.377 0.499 0.000
N2 -0.377 -0.499 0.000
C3 -0.377 1.753 0.000
C4 0.377 -1.753 0.000
H5 -1.454 1.578 0.000
H6 1.454 -1.578 0.000
H7 -0.078 2.322 0.880
H8 -0.078 2.322 -0.880
H9 0.078 -2.322 0.880
H10 0.078 -2.322 -0.880

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.25071.46342.25202.12502.33932.07482.07482.97012.9701
N21.25072.25201.46342.33932.12502.97012.97012.07482.0748
C31.46342.25203.58631.09083.80091.08991.08994.19374.1937
C42.25201.46343.58633.80091.09084.19374.19371.08991.0899
H52.12502.33931.09083.80094.29091.79481.79484.28124.2812
H62.33932.12503.80091.09084.29094.28124.28121.79481.7948
H72.07482.97011.08994.19371.79484.28121.76054.64644.9687
H82.07482.97011.08994.19371.79484.28121.76054.96874.6464
H92.97012.07484.19371.08994.28121.79484.64644.96871.7605
H102.97012.07484.19371.08994.28121.79484.96874.64641.7605

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 111.906 N1 C3 H5 111.777
N1 C3 H7 107.806 N1 C3 H8 107.806
N2 N1 C3 111.906 N2 C4 H6 111.777
N2 C4 H9 107.806 N2 C4 H10 107.806
H5 C3 H7 110.782 H5 C3 H8 110.782
H6 C4 H9 110.782 H6 C4 H10 110.782
H7 C3 H8 107.724 H9 C4 H10 107.724
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability