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

using model chemistry: MP2=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-188.824330
Energy at 298.15K 
HF Energy-188.093132
Nuclear repulsion energy122.217511
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/6-311G**
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 3215 3050 1.18      
2 A1 3067 2910 13.07      
3 A1 1573 1493 6.04      
4 A1 1488 1412 0.60      
5 A1 1423 1350 22.23      
6 A1 1106 1049 3.96      
7 A1 903 856 0.14      
8 A1 382 362 0.65      
9 A2 3154 2992 0.00      
10 A2 1499 1422 0.00      
11 A2 1080 1024 0.00      
12 A2 465 441 0.00      
13 A2 97i 92i 0.00      
14 B1 3149 2987 31.00      
15 B1 1526 1447 24.07      
16 B1 953 904 4.89      
17 B1 227 215 0.27      
18 B2 3214 3049 24.62      
19 B2 3068 2910 1.73      
20 B2 1480 1404 16.07      
21 B2 1403 1331 0.80      
22 B2 1188 1127 10.66      
23 B2 993 942 10.39      
24 B2 618 587 0.21      

Unscaled Zero Point Vibrational Energy (zpe) 18537.7 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 17584.9 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 MP2=FULL/6-311G**
ABC
0.54035 0.22744 0.17036

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.627 -0.786
N2 0.000 -0.627 -0.786
C3 0.000 1.344 0.505
C4 0.000 -1.344 0.505
H5 0.000 2.409 0.282
H6 0.000 -2.409 0.282
H7 -0.888 1.095 1.095
H8 0.888 1.095 1.095
H9 0.888 -1.095 1.095
H10 -0.888 -1.095 1.095

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.25461.47712.35702.07793.21922.13262.13262.70102.7010
N21.25462.35701.47713.21922.07792.70102.70102.13262.1326
C31.47712.35702.68891.08803.76051.09541.09542.66232.6623
C42.35701.47712.68893.76051.08802.66232.66231.09541.0954
H52.07793.21921.08803.76054.81881.78281.78283.70543.7054
H63.21922.07793.76051.08804.81883.70543.70541.78281.7828
H72.13262.70101.09542.66231.78283.70541.77672.81982.1898
H82.13262.70101.09542.66231.78283.70541.77672.18982.8198
H92.70102.13262.66231.09543.70541.78282.81982.18981.7767
H102.70102.13262.66231.09543.70541.78282.18982.81981.7767

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 119.046 N1 C3 H5 107.229
N1 C3 H7 111.130 N1 C3 H8 111.130
N2 N1 C3 119.046 N2 C4 H6 107.229
N2 C4 H9 111.130 N2 C4 H10 111.130
H5 C3 H7 109.475 H5 C3 H8 109.475
H6 C4 H9 109.475 H6 C4 H10 109.475
H7 C3 H8 108.383 H9 C4 H10 108.383
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability