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 ((E)-1,2-Dimethyldiazene)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-188.806046
Energy at 298.15K-188.813372
HF Energy-188.092609
Nuclear repulsion energy118.720861
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(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 Ag 3119 3002        
2 Ag 3018 2905        
3 Ag 1604 1544        
4 Ag 1455 1401        
5 Ag 1392 1340        
6 Ag 1202 1157        
7 Ag 924 889        
8 Ag 590 568        
9 Au 3111 2995        
10 Au 1457 1403        
11 Au 1122 1080        
12 Au 282 271        
13 Au 142 137        
14 Bg 3112 2995        
15 Bg 1457 1402        
16 Bg 1028 990        
17 Bg 195 187        
18 Bu 3119 3002        
19 Bu 3017 2904        
20 Bu 1462 1407        
21 Bu 1393 1341        
22 Bu 1122 1080        
23 Bu 1025 986        
24 Bu 352 339        

Unscaled Zero Point Vibrational Energy (zpe) 18350.0 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 17661.9 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(T)/aug-cc-pVDZ
ABC
1.34912 0.14598 0.13870

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.381 0.501 0.000
N2 -0.381 -0.501 0.000
C3 -0.381 1.771 0.000
C4 0.381 -1.771 0.000
H5 -1.471 1.593 0.000
H6 1.471 -1.593 0.000
H7 -0.076 2.345 0.893
H8 -0.076 2.345 -0.893
H9 0.076 -2.345 0.893
H10 0.076 -2.345 -0.893

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.25911.48052.27272.14922.36092.09892.09892.99902.9990
N21.25912.27271.48052.36092.14922.99902.99902.09892.0989
C31.48052.27273.62341.10493.83981.10451.10454.23684.2368
C42.27271.48053.62343.83981.10494.23684.23681.10451.1045
H52.14922.36091.10493.83984.33601.81961.81964.32394.3239
H62.36092.14923.83981.10494.33604.32394.32391.81961.8196
H72.09892.99901.10454.23681.81964.32391.78614.69285.0212
H82.09892.99901.10454.23681.81964.32391.78615.02124.6928
H92.99902.09894.23681.10454.32391.81964.69285.02121.7861
H102.99902.09894.23681.10454.32391.81965.02124.69281.7861

picture of (E)-1,2-Dimethyldiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 111.856 N1 C3 H5 111.638
N1 C3 H7 107.680 N1 C3 H8 107.680
N2 N1 C3 111.856 N2 C4 H6 111.638
N2 C4 H9 107.680 N2 C4 H10 107.680
H5 C3 H7 110.886 H5 C3 H8 110.886
H6 C4 H9 110.886 H6 C4 H10 110.886
H7 C3 H8 107.909 H9 C4 H10 107.909
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability