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/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-34.357052
Energy at 298.15K 
HF Energy-33.756698
Nuclear repulsion energy68.675482
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/CEP-121G*
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 3209 3058 1.70      
2 A1 3054 2910 18.69      
3 A1 1536 1463 2.49      
4 A1 1495 1424 1.03      
5 A1 1438 1370 23.74      
6 A1 1108 1056 4.42      
7 A1 886 844 0.39      
8 A1 377 359 0.61      
9 A2 3149 3000 0.00      
10 A2 1510 1439 0.00      
11 A2 1066 1015 0.00      
12 A2 456 434 0.00      
13 A2 177i 168i 0.00      
14 B1 3146 2997 41.60      
15 B1 1542 1469 25.05      
16 B1 954 909 6.40      
17 B1 228 217 0.48      
18 B2 3209 3057 34.46      
19 B2 3054 2909 3.06      
20 B2 1498 1427 15.97      
21 B2 1423 1356 0.36      
22 B2 1187 1131 9.28      
23 B2 983 937 7.67      
24 B2 607 579 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 18467.8 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 17596.1 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/CEP-121G*
ABC
0.53125 0.22209 0.16654

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.637 -0.793
N2 0.000 -0.637 -0.793
C3 0.000 1.361 0.512
C4 0.000 -1.361 0.512
H5 0.000 2.425 0.278
H6 0.000 -2.425 0.278
H7 -0.892 1.115 1.101
H8 0.892 1.115 1.101
H9 0.892 -1.115 1.101
H10 -0.892 -1.115 1.101

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.27491.49202.38662.08453.24492.14732.14732.73002.7300
N21.27492.38661.49203.24492.08452.73002.73002.14732.1473
C31.49202.38662.72181.08993.79361.09701.09702.69672.6967
C42.38661.49202.72183.79361.08992.69672.69671.09701.0970
H52.08453.24491.08993.79364.85101.78611.78613.74243.7424
H63.24492.08453.79361.08994.85103.74243.74241.78611.7861
H72.14732.73001.09702.69671.78613.74241.78422.85562.2296
H82.14732.73001.09702.69671.78613.74241.78422.22962.8556
H92.73002.14732.69671.09703.74241.78612.85562.22961.7842
H102.73002.14732.69671.09703.74241.78612.22962.85561.7842

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 119.006 N1 C3 H5 106.644
N1 C3 H7 111.152 N1 C3 H8 111.152
N2 N1 C3 119.006 N2 C4 H6 106.644
N2 C4 H9 111.152 N2 C4 H10 111.152
H5 C3 H7 109.518 H5 C3 H8 109.518
H6 C4 H9 109.518 H6 C4 H10 109.518
H7 C3 H8 108.823 H9 C4 H10 108.823
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability