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All results from a given calculation for C6H12N2 (Triethylenediamine)

using model chemistry: MP2=FULL/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes D3 1A1

Conformer 1 (D3H)

Jump to S1C2
Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/aug-cc-pVQZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVQZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1
Energy calculated at MP2=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-344.964818
Energy at 298.15K 
HF Energy-343.188758
Nuclear repulsion energy428.255204
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/aug-cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/aug-cc-pVQZ
ABC
0.09039 0.08497 0.08497

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVQZ

Point Group is D3

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 1.278
N2 0.000 0.000 -1.278
C3 0.048 1.367 0.772
C4 1.160 -0.725 0.772
C5 -1.208 -0.642 0.772
C6 -0.048 1.367 -0.772
C7 -1.160 -0.725 -0.772
C8 1.208 -0.642 -0.772
H9 0.980 1.814 1.111
H10 -0.771 1.926 1.220
H11 1.081 -1.756 1.111
H12 2.054 -0.296 1.220
H13 -2.061 -0.058 1.111
H14 -1.283 -1.631 1.220
H15 -0.980 1.814 -1.111
H16 0.771 1.926 -1.220
H17 -1.081 -1.756 -1.111
H18 -2.054 -0.296 -1.220
H19 2.061 -0.058 -1.111
H20 1.283 -1.631 -1.220

Atom - Atom Distances (Å)
  N1 N2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20
N12.55671.45881.45881.45882.46492.46492.46492.06852.07572.06852.07572.06852.07573.15553.24793.15553.24793.15553.2479
N22.55672.46492.46492.46491.45881.45881.45883.15553.24793.15553.24793.15553.24792.06852.07572.06852.07572.06852.0757
C31.45882.46492.36962.36961.54692.86712.78721.08791.08783.30682.64412.56753.31042.19092.19203.81713.33933.10293.8056
C41.45882.46492.36962.36962.86712.78721.54692.56753.31041.08791.08783.30682.64413.81713.33933.10293.80562.19092.1920
C51.45882.46492.36962.36962.78721.54692.86713.30682.64412.56753.31041.08791.08783.10293.80562.19092.19203.81713.3393
C62.46491.45881.54692.86712.78722.36962.36962.19092.19203.81713.33933.10293.80561.08791.08783.30682.64412.56753.3104
C72.46491.45882.86712.78721.54692.36962.36963.81713.33933.10293.80562.19092.19202.56753.31041.08791.08783.30682.6441
C82.46491.45882.78721.54692.86712.36962.36963.10293.80562.19092.19203.81713.33933.30682.64412.56753.31041.08791.0878
H92.06853.15551.08792.56753.30682.19093.81713.10291.75793.57102.36963.57104.12292.96262.34304.68214.36903.09914.1699
H102.07573.24791.08783.31042.64412.19203.33933.80561.75794.12293.59382.36963.59382.34302.88654.36903.54154.16994.7778
H112.06853.15553.30681.08792.56753.81713.10292.19093.57104.12291.75793.57102.36964.68214.36903.09914.16992.96262.3430
H122.07573.24792.64411.08783.31043.33933.80562.19202.36963.59381.75794.12293.59384.36903.54154.16994.77782.34302.8865
H132.06853.15552.56753.30681.08793.10292.19093.81713.57102.36963.57104.12291.75793.09914.16992.96262.34304.68214.3690
H142.07573.24793.31042.64411.08783.80562.19203.33934.12293.59382.36963.59381.75794.16994.77782.34302.88654.36903.5415
H153.15552.06852.19093.81713.10291.08792.56753.30682.96262.34304.68214.36903.09914.16991.75793.57102.36963.57104.1229
H163.24792.07572.19203.33933.80561.08783.31042.64412.34302.88654.36903.54154.16994.77781.75794.12293.59382.36963.5938
H173.15552.06853.81713.10292.19093.30681.08792.56754.68214.36903.09914.16992.96262.34303.57104.12291.75793.57102.3696
H183.24792.07573.33933.80562.19202.64411.08783.31044.36903.54154.16994.77782.34302.88652.36963.59381.75794.12293.5938
H193.15552.06853.10292.19093.81712.56753.30681.08793.09914.16992.96262.34304.68214.36903.57102.36963.57104.12291.7579
H203.24792.07573.80562.19203.33933.31042.64411.08784.16994.77782.34302.88654.36903.54154.12293.59382.36963.59381.7579

picture of Triethylenediamine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 C6 110.148 N1 C3 H9 107.737
N1 C3 H10 108.311 N1 C4 C8 110.148
N1 C4 H11 107.737 N1 C4 H12 108.311
N1 C5 C7 110.148 N1 C5 H13 107.737
N1 C5 H14 108.311 N2 C6 C3 110.148
N2 C6 H15 107.737 N2 C6 H16 108.311
N2 C7 C5 110.148 N2 C7 H17 107.737
N2 C7 H18 108.311 N2 C8 C4 110.148
N2 C8 H19 107.737 N2 C8 H20 108.311
C3 N1 C4 108.618 C3 N1 C5 108.618
C3 C6 H15 111.311 C3 C6 H16 111.407
C4 N1 C5 108.618 C4 C8 H19 111.311
C4 C8 H20 111.407 C5 C6 H15 96.399
C5 C6 H16 155.798 C6 N2 C7 108.618
C6 N2 C8 108.618 C6 C3 H9 111.311
C6 C3 H10 111.407 C7 N2 C8 108.618
C7 C5 H13 111.311 C7 C5 H14 111.407
C8 C4 H11 111.311 C8 C4 H12 111.407
H9 C3 H10 107.791 H11 C4 H12 107.791
H13 C5 H14 107.791 H15 C6 H16 107.791
H17 C7 H18 107.791 H19 C8 H20 107.791
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability