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

using model chemistry: MP2=FULL/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 MP2=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-188.734981
Energy at 298.15K-188.742434
HF Energy-188.073386
Nuclear repulsion energy121.680174
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/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 3208 3109 0.21      
2 A1 3050 2956 14.39      
3 A1 1539 1492 5.07      
4 A1 1461 1416 0.45      
5 A1 1386 1344 15.24      
6 A1 1089 1055 3.38      
7 A1 897 870 0.11      
8 A1 382 370 0.74      
9 A2 3143 3046 0.00      
10 A2 1478 1433 0.00      
11 A2 1077 1043 0.00      
12 A2 461 447 0.00      
13 A2 68 66 0.00      
14 B1 3136 3040 25.37      
15 B1 1506 1460 23.27      
16 B1 937 908 6.31      
17 B1 241 234 0.44      
18 B2 3208 3109 26.21      
19 B2 3052 2958 1.42      
20 B2 1453 1408 12.85      
21 B2 1369 1327 0.69      
22 B2 1172 1136 7.80      
23 B2 989 959 6.78      
24 B2 616 597 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 18458.6 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 17890.1 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=FULL/aug-cc-pVDZ
ABC
0.53443 0.22637 0.16932

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.633 -0.791
N2 0.000 -0.633 -0.791
C3 0.000 1.346 0.508
C4 0.000 -1.346 0.508
H5 0.000 2.419 0.291
H6 0.000 -2.419 0.291
H7 -0.895 1.090 1.099
H8 0.895 1.090 1.099
H9 0.895 -1.090 1.099
H10 -0.895 -1.090 1.099

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26561.48122.36642.08813.23772.14012.14012.70892.7089
N21.26562.36641.48123.23772.08812.70892.70892.14012.1401
C31.48122.36642.69101.09493.77051.10241.10242.66082.6608
C42.36641.48122.69103.77051.09492.66082.66081.10241.1024
H52.08813.23771.09493.77054.83761.79431.79433.70973.7097
H63.23772.08813.77051.09494.83763.70973.70971.79431.7943
H72.14012.70891.10242.66081.79433.70971.78922.81972.1793
H82.14012.70891.10242.66081.79433.70971.78922.17932.8197
H92.70892.14012.66081.10243.70971.79432.81972.17931.7892
H102.70892.14012.66081.10243.70971.79432.17932.81971.7892

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 118.762 N1 C3 H5 107.349
N1 C3 H7 111.004 N1 C3 H8 111.004
N2 N1 C3 118.762 N2 C4 H6 107.349
N2 C4 H9 111.004 N2 C4 H10 111.004
H5 C3 H7 109.489 H5 C3 H8 109.489
H6 C4 H9 109.489 H6 C4 H10 109.489
H7 C3 H8 108.486 H9 C4 H10 108.486
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability