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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CBS-Q
 hartrees
Energy at 0K-188.920617
Energy at 298.15K-188.915315
HF Energy-188.049090
Nuclear repulsion energy123.446822
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 CBS-Q
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 3315 3315 3.58      
2 A1 3195 3195 21.80      
3 A1 1942 1942 10.52      
4 A1 1620 1620 0.56      
5 A1 1563 1563 8.30      
6 A1 1217 1217 2.31      
7 A1 979 979 5.32      
8 A1 396 396 0.35      
9 A2 3260 3260 0.00      
10 A2 1630 1630 0.00      
11 A2 1217 1217 0.00      
12 A2 517 517 0.00      
13 A2 25i 25i 0.00      
14 B1 3264 3264 54.46      
15 B1 1653 1653 19.16      
16 B1 1070 1070 5.66      
17 B1 219 219 0.70      
18 B2 3312 3312 52.26      
19 B2 3188 3188 7.01      
20 B2 1606 1606 7.47      
21 B2 1540 1540 10.22      
22 B2 1299 1299 34.24      
23 B2 1092 1092 2.73      
24 B2 681 681 1.70      

Unscaled Zero Point Vibrational Energy (zpe) 19872.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19872.7 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 CBS-Q
ABC
0.53821 0.22488 0.16879

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.605 -0.768
N2 0.000 -0.605 -0.768
C3 0.000 1.350 0.493
C4 0.000 -1.350 0.493
H5 0.000 2.399 0.235
H6 0.000 -2.399 0.235
H7 -0.882 1.127 1.089
H8 0.882 1.127 1.089
H9 0.882 -1.127 1.089
H10 -0.882 -1.127 1.089

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.21081.46442.32702.05533.16782.12102.12102.68862.6886
N21.21082.32701.46443.16782.05532.68862.68862.12102.1210
C31.46442.32702.70091.08023.75881.08801.08802.69692.6969
C42.32701.46442.70093.75881.08022.69692.69691.08801.0880
H52.05533.16781.08023.75884.79891.76811.76813.73443.7344
H63.16782.05533.75881.08024.79893.73443.73441.76811.7681
H72.12102.68861.08802.69691.76813.73441.76502.86332.2547
H82.12102.68861.08802.69691.76813.73441.76502.25472.8633
H92.68862.12102.69691.08803.73441.76812.86332.25471.7650
H102.68862.12102.69691.08803.73441.76812.25472.86331.7650

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 120.583 N1 C3 H5 106.773
N1 C3 H7 111.546 N1 C3 H8 111.546
N2 N1 C3 120.583 N2 C4 H6 106.773
N2 C4 H9 111.546 N2 C4 H10 111.546
H5 C3 H7 109.262 H5 C3 H8 109.262
H6 C4 H9 109.262 H6 C4 H10 109.262
H7 C3 H8 108.407 H9 C4 H10 108.407
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability