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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-188.712223
Energy at 298.15K 
HF Energy-188.059580
Nuclear repulsion energy122.030503
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/6-31+G**
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 3263 3065 0.48      
2 A1 3106 2917 16.48      
3 A1 1571 1476 6.26      
4 A1 1515 1423 0.68      
5 A1 1446 1358 18.75      
6 A1 1118 1050 3.91      
7 A1 902 847 0.19      
8 A1 383 360 0.56      
9 A2 3202 3007 0.00      
10 A2 1527 1434 0.00      
11 A2 1094 1028 0.00      
12 A2 459 431 0.00      
13 A2 64i 60i 0.00      
14 B1 3196 3002 29.07      
15 B1 1555 1461 26.52      
16 B1 963 905 8.53      
17 B1 223 209 0.41      
18 B2 3262 3064 22.64      
19 B2 3107 2918 2.36      
20 B2 1509 1417 14.11      
21 B2 1429 1342 0.52      
22 B2 1198 1125 7.42      
23 B2 995 935 6.81      
24 B2 620 582 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 18789.6 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 17647.2 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/6-31+G**
ABC
0.54239 0.22532 0.16931

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.631 -0.785
N2 0.000 -0.631 -0.785
C3 0.000 1.352 0.505
C4 0.000 -1.352 0.505
H5 0.000 2.411 0.278
H6 0.000 -2.411 0.278
H7 -0.886 1.106 1.092
H8 0.886 1.106 1.092
H9 0.886 -1.106 1.092
H10 -0.886 -1.106 1.092

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26211.47742.36532.07353.22282.12862.12862.70592.7059
N21.26212.36531.47743.22282.07352.70592.70592.12862.1286
C31.47742.36532.70341.08373.76991.09091.09092.67732.6773
C42.36531.47742.70343.76991.08372.67732.67731.09091.0909
H52.07353.22281.08373.76994.82271.77531.77533.71703.7170
H63.22282.07353.76991.08374.82273.71703.71701.77531.7753
H72.12862.70591.09092.67731.77533.71701.77262.83402.2112
H82.12862.70591.09092.67731.77533.71701.77262.21122.8340
H92.70592.12862.67731.09093.71701.77532.83402.21121.7726
H102.70592.12862.67731.09093.71701.77532.21122.83401.7726

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 119.194 N1 C3 H5 107.117
N1 C3 H7 111.058 N1 C3 H8 111.058
N2 N1 C3 119.194 N2 C4 H6 107.117
N2 C4 H9 111.058 N2 C4 H10 111.058
H5 C3 H7 109.455 H5 C3 H8 109.455
H6 C4 H9 109.455 H6 C4 H10 109.455
H7 C3 H8 108.671 H9 C4 H10 108.671
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability