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All results from a given calculation for CH3NNCH3 ((Z)-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 C2V 1A1
Energy calculated at MP2/STO-3G
 hartrees
Energy at 0K-185.960264
Energy at 298.15K-185.967585
HF Energy-185.703173
Nuclear repulsion energy117.240980
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 A1 3556 3101 0.01      
2 A1 3354 2924 0.03      
3 A1 1689 1473 0.11      
4 A1 1575 1374 3.62      
5 A1 1385 1207 0.43      
6 A1 1159 1011 4.66      
7 A1 913 796 1.22      
8 A1 380 332 0.04      
9 A2 3532 3080 0.00      
10 A2 1703 1485 0.00      
11 A2 1152 1005 0.00      
12 A2 442 385 0.00      
13 A2 129 113 0.00      
14 B1 3532 3080 2.36      
15 B1 1718 1498 8.23      
16 B1 1038 905 3.36      
17 B1 253 221 0.18      
18 B2 3556 3100 0.81      
19 B2 3352 2922 0.44      
20 B2 1688 1471 2.88      
21 B2 1557 1358 6.56      
22 B2 1254 1093 3.04      
23 B2 1034 901 6.96      
24 B2 622 542 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 20286.9 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 17688.1 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
0.48156 0.21375 0.15707

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.672 0.839
N2 0.000 -0.672 0.839
C3 0.000 1.379 -0.544
C4 0.000 -1.379 -0.544
H5 0.000 2.466 -0.348
H6 0.000 -2.466 -0.348
H7 0.901 1.115 -1.129
H8 -0.901 1.115 -1.129
H9 -0.901 -1.115 -1.129
H10 0.901 -1.115 -1.129

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.34441.55332.47422.15073.35502.20932.20932.80702.8070
N21.34442.47421.55333.35502.15072.80702.80702.20932.2093
C31.55332.47422.75891.10413.85051.10651.10652.71602.7160
C42.47421.55332.75893.85051.10412.71602.71601.10651.1065
H52.15073.35501.10413.85054.93201.80221.80223.77443.7744
H63.35502.15073.85051.10414.93203.77443.77441.80221.8022
H72.20932.80701.10652.71601.80223.77441.80222.86712.2299
H82.20932.80701.10652.71601.80223.77441.80222.22992.8671
H92.80702.20932.71601.10653.77441.80222.86712.22991.8022
H102.80702.20932.71601.10653.77441.80222.22992.86711.8022

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 117.086 N1 C3 H5 106.839
N1 C3 H7 111.221 N1 C3 H8 111.221
N2 N1 C3 117.086 N2 C4 H6 106.839
N2 C4 H9 111.221 N2 C4 H10 111.221
H5 C3 H7 109.226 H5 C3 H8 109.226
H6 C4 H9 109.226 H6 C4 H10 109.226
H7 C3 H8 109.053 H9 C4 H10 109.053
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability