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All results from a given calculation for C6H12N2 (Triethylenediamine)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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

Conformer 2 (D3)

Jump to S1C1
Energy calculated at CCSD=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-344.417938
Energy at 298.15K 
HF Energy-343.089742
Nuclear repulsion energy423.086649
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 CCSD=FULL/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/aug-cc-pVDZ
ABC
0.08833 0.08299 0.08299

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

Point Group is D3

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 1.300
N2 0.000 0.000 -1.300
C3 0.074 1.381 0.779
C4 1.159 -0.754 0.779
C5 -1.233 -0.627 0.779
C6 -0.074 1.381 -0.779
C7 -1.159 -0.754 -0.779
C8 1.233 -0.627 -0.779
H9 1.044 1.804 1.088
H10 -0.721 1.978 1.258
H11 1.040 -1.807 1.088
H12 2.073 -0.365 1.258
H13 -2.085 0.002 1.088
H14 -1.353 -1.613 1.258
H15 -1.044 1.804 -1.088
H16 0.721 1.978 -1.258
H17 -1.040 -1.807 -1.088
H18 -2.073 -0.365 -1.258
H19 2.085 0.002 -1.088
H20 1.353 -1.613 -1.258

Atom - Atom Distances (Å)
  N1 N2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20
N12.59981.47821.47821.47822.49662.49662.49662.09542.10562.09542.10562.09542.10563.17013.31313.17013.31313.17013.3131
N22.59982.49662.49662.49661.47821.47821.47823.17013.31313.17013.31313.17013.31312.09542.10562.09542.10562.09542.1056
C31.47822.49662.39592.39591.56402.91652.79321.10331.10323.34562.69782.57983.35122.21682.21893.85863.43613.07113.8408
C41.47822.49662.39592.39592.91652.79321.56402.57983.35121.10331.10323.34562.69783.85863.43613.07113.84082.21682.2189
C51.47822.49662.39592.39592.79321.56402.91653.34562.69782.57983.35121.10331.10323.07113.84082.21682.21893.85863.4361
C62.49661.47821.56402.91652.79322.39592.39592.21682.21893.85863.43613.07113.84081.10331.10323.34562.69782.57983.3512
C72.49661.47822.91652.79321.56402.39592.39593.85863.43613.07113.84082.21682.21892.57983.35121.10331.10323.34562.6978
C82.49661.47822.79321.56402.91652.39592.39593.07113.84082.21682.21893.85863.43613.34562.69782.57983.35121.10331.1032
H92.09543.17011.10332.57983.34562.21683.85863.07111.78173.61072.40673.61074.17763.01692.37544.70344.46453.01124.1570
H102.10563.31311.10323.35122.69782.21893.43613.84081.78174.17763.64632.40673.64632.37542.90024.46453.69494.15704.8506
H112.09543.17013.34561.10332.57983.85863.07112.21683.61074.17761.78173.61072.40674.70344.46453.01124.15703.01692.3754
H122.10563.31312.69781.10323.35123.43613.84082.21892.40673.64631.78174.17763.64634.46453.69494.15704.85062.37542.9002
H132.09543.17012.57983.34561.10333.07112.21683.85863.61072.40673.61074.17761.78173.01124.15703.01692.37544.70344.4645
H142.10563.31313.35122.69781.10323.84082.21893.43614.17763.64632.40673.64631.78174.15704.85062.37542.90024.46453.6949
H153.17012.09542.21683.85863.07111.10332.57983.34563.01692.37544.70344.46453.01124.15701.78173.61072.40673.61074.1776
H163.31312.10562.21893.43613.84081.10323.35122.69782.37542.90024.46453.69494.15704.85061.78174.17763.64632.40673.6463
H173.17012.09543.85863.07112.21683.34561.10332.57984.70344.46453.01124.15703.01692.37543.61074.17761.78173.61072.4067
H183.31312.10563.43613.84082.21892.69781.10323.35124.46453.69494.15704.85062.37542.90022.40673.64631.78174.17763.6463
H193.17012.09543.07112.21683.85862.57983.34561.10333.01124.15703.01692.37544.70344.46453.61072.40673.61074.17761.7817
H203.31312.10563.84082.21893.43613.35122.69781.10324.15704.85062.37542.90024.46453.69494.17763.64632.40673.64631.7817

picture of Triethylenediamine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 C6 110.270 N1 C3 H9 107.630
N1 C3 H10 108.431 N1 C4 C8 110.270
N1 C4 H11 107.630 N1 C4 H12 108.431
N1 C5 C7 110.270 N1 C5 H13 107.630
N1 C5 H14 108.431 N2 C6 C3 110.270
N2 C6 H15 107.630 N2 C6 H16 108.431
N2 C7 C5 110.270 N2 C7 H17 107.630
N2 C7 H18 108.431 N2 C8 C4 110.270
N2 C8 H19 107.630 N2 C8 H20 108.431
C3 N1 C4 108.265 C3 N1 C5 108.265
C3 C6 H15 111.247 C3 C6 H16 111.426
C4 N1 C5 108.265 C4 C8 H19 111.247
C4 C8 H20 111.426 C5 C6 H15 93.836
C5 C6 H16 158.461 C6 N2 C7 108.265
C6 N2 C8 108.265 C6 C3 H9 111.247
C6 C3 H10 111.426 C7 N2 C8 108.265
C7 C5 H13 111.247 C7 C5 H14 111.426
C8 C4 H11 111.247 C8 C4 H12 111.426
H9 C3 H10 107.698 H11 C4 H12 107.698
H13 C5 H14 107.698 H15 C6 H16 107.698
H17 C7 H18 107.698 H19 C8 H20 107.698
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability