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

using model chemistry: CCSD/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 CCSD/cc-pVDZ
 hartrees
Energy at 0K-188.725847
Energy at 298.15K-188.733198
HF Energy-188.061558
Nuclear repulsion energy121.631882
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 CCSD/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 3184 3017 1.90      
2 A1 3056 2895 14.40      
3 A1 1680 1591 8.82      
4 A1 1476 1398 0.21      
5 A1 1411 1337 11.39      
6 A1 1102 1044 2.54      
7 A1 904 856 0.45      
8 A1 378 358 0.64      
9 A2 3137 2972 0.00      
10 A2 1488 1410 0.00      
11 A2 1083 1026 0.00      
12 A2 466 441 0.00      
13 A2 26 25 0.00      
14 B1 3136 2971 36.07      
15 B1 1510 1430 17.27      
16 B1 947 897 3.82      
17 B1 218 206 0.34      
18 B2 3183 3015 32.53      
19 B2 3053 2892 4.57      
20 B2 1465 1388 9.22      
21 B2 1391 1317 4.53      
22 B2 1185 1123 20.84      
23 B2 992 939 9.53      
24 B2 624 591 0.32      

Unscaled Zero Point Vibrational Energy (zpe) 18547.0 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 17569.6 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 CCSD/cc-pVDZ
ABC
0.53478 0.22516 0.16874

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.625 -0.790
N2 0.000 -0.625 -0.790
C3 0.000 1.352 0.507
C4 0.000 -1.352 0.507
H5 0.000 2.428 0.279
H6 0.000 -2.428 0.279
H7 -0.897 1.107 1.105
H8 0.897 1.107 1.105
H9 0.897 -1.107 1.105
H10 -0.897 -1.107 1.105

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24931.48642.36382.09643.23452.15092.15092.71882.7188
N21.24932.36381.48643.23452.09642.71882.71882.15092.1509
C31.48642.36382.70421.09993.78711.10571.10572.68502.6850
C42.36381.48642.70423.78711.09992.68502.68501.10571.1057
H52.09643.23451.09993.78714.85641.79781.79783.73943.7394
H63.23452.09643.78711.09994.85643.73943.73941.79781.7978
H72.15092.71881.10572.68501.79783.73941.79382.84942.2138
H82.15092.71881.10572.68501.79783.73941.79382.21382.8494
H92.71882.15092.68501.10573.73941.79782.84942.21381.7938
H102.71882.15092.68501.10573.73941.79782.21382.84941.7938

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 119.301 N1 C3 H5 107.366
N1 C3 H7 111.308 N1 C3 H8 111.308
N2 N1 C3 119.301 N2 C4 H6 107.366
N2 C4 H9 111.308 N2 C4 H10 111.308
H5 C3 H7 109.198 H5 C3 H8 109.198
H6 C4 H9 109.198 H6 C4 H10 109.198
H7 C3 H8 108.423 H9 C4 H10 108.423
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability