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

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G3
 hartrees
Energy at 0K-189.101234
Energy at 298.15K-189.094954
HF Energy-188.049460
Nuclear repulsion energy123.494365
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 HF/6-31G*
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 3327 3134 3.44      
2 A1 3211 3026 22.88      
3 A1 1941 1828 10.35      
4 A1 1630 1536 0.54      
5 A1 1576 1485 6.95      
6 A1 1222 1151 2.19      
7 A1 984 927 5.32      
8 A1 396 373 0.36      
9 A2 3270 3081 0.00      
10 A2 1640 1545 0.00      
11 A2 1223 1152 0.00      
12 A2 518 488 0.00      
13 A2 6 6 0.00      
14 B1 3274 3085 57.30      
15 B1 1663 1567 18.52      
16 B1 1076 1014 6.18      
17 B1 217 204 0.68      
18 B2 3325 3132 56.17      
19 B2 3204 3019 6.68      
20 B2 1617 1524 6.56      
21 B2 1555 1465 11.22      
22 B2 1304 1229 34.74      
23 B2 1096 1032 2.60      
24 B2 684 644 1.84      

Unscaled Zero Point Vibrational Energy (zpe) 19978.9 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 18824.1 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=FULL/6-31G*
ABC
0.54177 0.22451 0.16886

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

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 1.354 0.504
C4 0.000 -1.354 0.504
H5 0.000 2.418 0.274
H6 0.000 -2.418 0.274
H7 -0.889 1.111 1.096
H8 0.889 1.111 1.096
H9 0.889 -1.111 1.096
H10 -0.889 -1.111 1.096

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26181.47802.36672.07743.22772.13492.13492.71302.7130
N21.26182.36671.47803.22772.07742.71302.71302.13492.1349
C31.47802.36672.70801.08863.77901.09531.09532.68592.6859
C42.36671.47802.70803.77901.08862.68592.68591.09531.0953
H52.07743.22771.08863.77904.83611.78181.78183.73043.7304
H63.22772.07743.77901.08864.83613.73043.73041.78181.7818
H72.13492.71301.09532.68591.78183.73041.77782.84492.2210
H82.13492.71301.09532.68591.78183.73041.77782.22102.8449
H92.71302.13492.68591.09533.73041.78182.84492.22101.7778
H102.71302.13492.68591.09533.73041.78182.22102.84491.7778

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 120.566 N1 C3 H5 106.807
N1 C3 H7 111.571 N1 C3 H8 111.571
N2 N1 C3 120.566 N2 C4 H6 106.807
N2 C4 H9 111.571 N2 C4 H10 111.571
H5 C3 H7 109.217 H5 C3 H8 109.217
H6 C4 H9 109.217 H6 C4 H10 109.217
H7 C3 H8 108.411 H9 C4 H10 108.411
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability