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

using model chemistry: MP2/CEP-31G*

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-31G*
 hartrees
Energy at 0K-34.308823
Energy at 298.15K-34.316320
HF Energy-33.745237
Nuclear repulsion energy68.407800
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-31G*
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 3217 3054 3.53      
2 A1 3073 2917 25.97      
3 A1 1548 1470 4.28      
4 A1 1493 1417 2.88      
5 A1 1435 1363 16.51      
6 A1 1107 1051 5.26      
7 A1 894 848 0.08      
8 A1 387 367 0.28      
9 A2 3170 3009 0.00      
10 A2 1511 1434 0.00      
11 A2 1097 1041 0.00      
12 A2 456 433 0.00      
13 A2 99 94 0.00      
14 B1 3166 3005 58.26      
15 B1 1538 1461 24.96      
16 B1 966 917 2.66      
17 B1 251 238 0.20      
18 B2 3214 3051 35.10      
19 B2 3075 2919 4.20      
20 B2 1491 1416 10.90      
21 B2 1418 1347 1.42      
22 B2 1188 1128 7.41      
23 B2 990 940 6.17      
24 B2 608 577 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 18694.7 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 17748.8 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-31G*
ABC
0.52440 0.22217 0.16605

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.642 -0.799
N2 0.000 -0.642 -0.799
C3 0.000 1.357 0.514
C4 0.000 -1.357 0.514
H5 0.000 2.433 0.289
H6 0.000 -2.433 0.289
H7 -0.898 1.105 1.109
H8 0.898 1.105 1.109
H9 0.898 -1.105 1.109
H10 -0.898 -1.105 1.109

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.28401.49492.39182.09543.26192.15832.15832.73792.7379
N21.28402.39181.49493.26192.09542.73792.73792.15832.1583
C31.49492.39182.71501.09923.79761.10621.10622.68762.6876
C42.39181.49492.71503.79761.09922.68762.68761.10621.1062
H52.09543.26191.09923.79764.86671.80101.80103.74143.7414
H63.26192.09543.79761.09924.86673.74143.74141.80101.8010
H72.15832.73791.10622.68761.80103.74141.79582.84752.2098
H82.15832.73791.10622.68761.80103.74141.79582.20982.8475
H92.73792.15832.68761.10623.74141.80102.84752.20981.7958
H102.73792.15832.68761.10623.74141.80102.20982.84751.7958

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 118.596 N1 C3 H5 106.765
N1 C3 H7 111.273 N1 C3 H8 111.273
N2 N1 C3 118.596 N2 C4 H6 106.765
N2 C4 H9 111.273 N2 C4 H10 111.273
H5 C3 H7 109.494 H5 C3 H8 109.494
H6 C4 H9 109.494 H6 C4 H10 109.494
H7 C3 H8 108.513 H9 C4 H10 108.513
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability