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

using model chemistry: QCISD(T)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-188.792158
Energy at 298.15K-188.799479
HF Energy-188.072643
Nuclear repulsion energy121.088462
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 QCISD(T)/aug-cc-pVDZ
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 3149 3079        
2 A1 3009 2942        
3 A1 1579 1544        
4 A1 1454 1422        
5 A1 1382 1351        
6 A1 1082 1058        
7 A1 872 853        
8 A1 378 369        
9 A2 3089 3020        
10 A2 1467 1434        
11 A2 1065 1041        
12 A2 450 440        
13 A2 21 21        
14 B1 3085 3016        
15 B1 1493 1460        
16 B1 933 913        
17 B1 237 232        
18 B2 3148 3078        
19 B2 3008 2941        
20 B2 1441 1409        
21 B2 1362 1332        
22 B2 1164 1138        
23 B2 959 938        
24 B2 608 594        

Unscaled Zero Point Vibrational Energy (zpe) 18217.6 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 17813.1 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 QCISD(T)/aug-cc-pVDZ
ABC
0.52731 0.22412 0.16746

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.631 0.796
N2 0.000 -0.631 0.796
C3 0.000 1.354 -0.512
C4 0.000 -1.354 -0.512
H5 0.000 2.431 -0.289
H6 0.000 -2.431 -0.289
H7 0.899 1.100 -1.105
H8 -0.899 1.100 -1.105
H9 -0.899 -1.100 -1.105
H10 0.899 -1.100 -1.105

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26251.49472.37762.10123.24852.15462.15462.72412.7241
N21.26252.37761.49473.24852.10122.72412.72412.15462.1546
C31.49472.37762.70821.09973.79161.10661.10662.68032.6803
C42.37761.49472.70823.79161.09972.68032.68031.10661.1066
H52.10123.24851.09973.79164.86171.80161.80163.73413.7341
H63.24852.10123.79161.09974.86173.73413.73411.80161.8016
H72.15462.72411.10662.68031.80163.73411.79862.84202.2004
H82.15462.72411.10662.68031.80163.73411.79862.20042.8420
H92.72412.15462.68031.10663.73411.80162.84202.20041.7986
H102.72412.15462.68031.10663.73411.80162.20042.84201.7986

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 118.923 N1 C3 H5 107.195
N1 C3 H7 110.970 N1 C3 H8 110.970
N2 N1 C3 118.923 N2 C4 H6 107.195
N2 C4 H9 110.970 N2 C4 H10 110.970
H5 C3 H7 109.483 H5 C3 H8 109.483
H6 C4 H9 109.483 H6 C4 H10 109.483
H7 C3 H8 108.716 H9 C4 H10 108.716
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability