return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/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/aug-cc-pVDZ
 hartrees
Energy at 0K-188.723545
Energy at 298.15K-188.730991
HF Energy-188.073081
Nuclear repulsion energy121.561284
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/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 3203 3072 0.23      
2 A1 3045 2921 14.55      
3 A1 1536 1473 5.09      
4 A1 1458 1399 0.43      
5 A1 1384 1327 15.03      
6 A1 1087 1042 3.35      
7 A1 894 858 0.10      
8 A1 381 366 0.73      
9 A2 3138 3009 0.00      
10 A2 1476 1416 0.00      
11 A2 1074 1030 0.00      
12 A2 459 441 0.00      
13 A2 68 65 0.00      
14 B1 3131 3003 25.83      
15 B1 1504 1442 22.99      
16 B1 935 896 6.38      
17 B1 241 231 0.44      
18 B2 3202 3071 26.62      
19 B2 3048 2923 1.44      
20 B2 1451 1391 12.70      
21 B2 1366 1310 0.69      
22 B2 1170 1122 7.93      
23 B2 986 946 6.75      
24 B2 616 590 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 18426.0 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 17670.5 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/aug-cc-pVDZ
ABC
0.53314 0.22597 0.16899

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.633 -0.792
N2 0.000 -0.633 -0.792
C3 0.000 1.347 0.509
C4 0.000 -1.347 0.509
H5 0.000 2.421 0.291
H6 0.000 -2.421 0.291
H7 -0.895 1.090 1.100
H8 0.895 1.090 1.100
H9 0.895 -1.090 1.100
H10 -0.895 -1.090 1.100

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26651.48312.36882.08993.24032.14232.14232.71142.7114
N21.26652.36881.48313.24032.08992.71142.71142.14232.1423
C31.48312.36882.69351.09593.77391.10331.10332.66302.6630
C42.36881.48312.69353.77391.09592.66302.66301.10331.1033
H52.08993.24031.09593.77394.84171.79621.79623.71293.7129
H63.24032.08993.77391.09594.84173.71293.71291.79621.7962
H72.14232.71141.10332.66301.79623.71291.79102.82212.1810
H82.14232.71141.10332.66301.79623.71291.79102.18102.8221
H92.71142.14232.66301.10333.71291.79622.82212.18101.7910
H102.71142.14232.66301.10333.71291.79622.18102.82211.7910

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 118.757 N1 C3 H5 107.307
N1 C3 H7 110.988 N1 C3 H8 110.988
N2 N1 C3 118.757 N2 C4 H6 107.307
N2 C4 H9 110.988 N2 C4 H10 110.988
H5 C3 H7 109.516 H5 C3 H8 109.516
H6 C4 H9 109.516 H6 C4 H10 109.516
H7 C3 H8 108.507 H9 C4 H10 108.507
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability