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All results from a given calculation for C6H12N2 (Triethylenediamine)

using model chemistry: CCSD(T)=FULL/TZVP

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

Conformer 2 (D3)

Jump to S1C1
Energy calculated at CCSD(T)=FULL/TZVP
 hartrees
Energy at 0K-344.660971
Energy at 298.15K 
HF Energy-343.153396
Nuclear repulsion energy425.009117
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(T)=FULL/TZVP
Rotational Constants (cm-1) from geometry optimized at CCSD(T)=FULL/TZVP
ABC
0.08902 0.08379 0.08379

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is D3

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 1.295
N2 0.000 0.000 -1.295
C3 0.093 1.375 0.774
C4 1.144 -0.769 0.774
C5 -1.238 -0.607 0.774
C6 -0.093 1.375 -0.774
C7 -1.144 -0.769 -0.774
C8 1.238 -0.607 -0.774
H9 1.078 1.766 1.053
H10 -0.663 1.992 1.270
H11 0.991 -1.816 1.053
H12 2.056 -0.422 1.270
H13 -2.068 0.050 1.053
H14 -1.393 -1.570 1.270
H15 -1.078 1.766 -1.053
H16 0.663 1.992 -1.270
H17 -0.991 -1.816 -1.053
H18 -2.056 -0.422 -1.270
H19 2.068 0.050 -1.053
H20 1.393 -1.570 -1.270

Atom - Atom Distances (Å)
  N1 N2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20
N12.59021.47391.47391.47392.48592.48592.48592.08302.09922.08302.09922.08302.09923.12923.31443.12923.31443.12923.3144
N22.59022.48592.48592.48591.47391.47391.47393.12923.31443.12923.31443.12923.31442.08302.09922.08302.09922.08302.0992
C31.47392.48592.38782.38781.55842.91942.76271.09491.09463.32702.70722.55083.33642.20422.20913.83363.46802.99853.8132
C41.47392.48592.38782.38782.91942.76271.55842.55083.33641.09491.09463.32702.70723.83363.46802.99853.81322.20422.2091
C51.47392.48592.38782.38782.76271.55842.91943.32702.70722.55083.33641.09491.09462.99853.81322.20422.20913.83363.4680
C62.48591.47391.55842.91942.76272.38782.38782.20422.20913.83363.46802.99853.81321.09491.09463.32702.70722.55083.3364
C72.48591.47392.91942.76271.55842.38782.38783.83363.46802.99853.81322.20422.20912.55083.33641.09491.09463.32702.7072
C82.48591.47392.76271.55842.91942.38782.38782.99853.81322.20422.20913.83363.46803.32702.70722.55083.33641.09491.0946
H92.08303.12921.09492.55083.32702.20423.83362.99851.76843.58322.40653.58324.15703.01272.37014.64134.47222.89104.0770
H102.09923.31441.09463.33642.70722.20913.46803.81321.76844.15703.63562.40653.63562.37012.86514.47223.77054.07714.8336
H112.08303.12923.32701.09492.55083.83362.99852.20423.58324.15701.76843.58322.40654.64134.47222.89104.07703.01272.3701
H122.09923.31442.70721.09463.33643.46803.81322.20912.40653.63561.76844.15703.63564.47223.77054.07704.83362.37012.8651
H132.08303.12922.55083.32701.09492.99852.20423.83363.58322.40653.58324.15701.76842.89104.07713.01272.37014.64134.4722
H142.09923.31443.33642.70721.09463.81322.20913.46804.15703.63562.40653.63561.76844.07704.83362.37012.86514.47223.7705
H153.12922.08302.20423.83362.99851.09492.55083.32703.01272.37014.64134.47222.89104.07701.76843.58322.40653.58324.1570
H163.31442.09922.20913.46803.81321.09463.33642.70722.37012.86514.47223.77054.07714.83361.76844.15703.63562.40653.6356
H173.12922.08303.83362.99852.20423.32701.09492.55084.64134.47222.89104.07703.01272.37013.58324.15701.76843.58322.4065
H183.31442.09923.46803.81322.20912.70721.09463.33644.47223.77054.07704.83362.37012.86512.40653.63561.76844.15703.6356
H193.12922.08302.99852.20423.83362.55083.32701.09492.89104.07713.01272.37014.64134.47223.58322.40653.58324.15701.7684
H203.31442.09923.81322.20913.46803.33642.70721.09464.07704.83362.37012.86514.47223.77054.15703.63562.40653.63561.7684

picture of Triethylenediamine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 C6 110.101 N1 C3 H9 107.438
N1 C3 H10 108.728 N1 C4 C8 110.102
N1 C4 H11 107.438 N1 C4 H12 108.728
N1 C5 C7 110.101 N1 C5 H13 107.438
N1 C5 H14 108.728 N2 C6 C3 110.101
N2 C6 H15 107.438 N2 C6 H16 108.728
N2 C7 C5 110.102 N2 C7 H17 107.438
N2 C7 H18 108.728 N2 C8 C4 110.101
N2 C8 H19 107.438 N2 C8 H20 108.728
C3 N1 C4 108.192 C3 N1 C5 108.192
C3 C6 H15 111.147 C3 C6 H16 111.555
C4 N1 C5 108.192 C4 C8 H19 111.147
C4 C8 H20 111.555 C5 C6 H15 91.511
C5 C6 H16 160.752 C6 N2 C7 108.192
C6 N2 C8 108.192 C6 C3 H9 111.147
C6 C3 H10 111.555 C7 N2 C8 108.192
C7 C5 H13 111.147 C7 C5 H14 111.555
C8 C4 H11 111.147 C8 C4 H12 111.555
H9 C3 H10 107.735 H11 C4 H12 107.735
H13 C5 H14 107.735 H15 C6 H16 107.735
H17 C7 H18 107.735 H19 C8 H20 107.735
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability