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All results from a given calculation for C6H12N2 (Triethylenediamine)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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 B2PLYP=FULL/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/aug-cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1
Energy calculated at B2PLYP=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-345.192562
Energy at 298.15K 
HF Energy-344.671374
Nuclear repulsion energy425.927067
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 B2PLYP=FULL/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/aug-cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ

Point Group is D3

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 1.283
N2 0.000 0.000 -1.283
C3 0.049 1.377 0.777
C4 1.168 -0.731 0.777
C5 -1.217 -0.646 0.777
C6 -0.049 1.377 -0.777
C7 -1.168 -0.731 -0.777
C8 1.217 -0.646 -0.777
H9 0.985 1.824 1.112
H10 -0.768 1.938 1.229
H11 1.087 -1.765 1.112
H12 2.063 -0.304 1.229
H13 -2.072 -0.059 1.112
H14 -1.295 -1.634 1.229
H15 -0.985 1.824 -1.112
H16 0.768 1.938 -1.229
H17 -1.087 -1.765 -1.112
H18 -2.063 -0.304 -1.229
H19 2.072 -0.059 -1.112
H20 1.295 -1.634 -1.229

Atom - Atom Distances (Å)
  N1 N2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20
N12.56601.46761.46761.46762.47782.47782.47782.07972.08572.07972.08572.07972.08573.16763.26463.16763.26463.16763.2646
N22.56602.47782.47782.47781.46761.46761.46763.16763.26463.16763.26463.16763.26462.07972.08572.07972.08572.07972.0857
C31.46762.47782.38592.38591.55622.88682.80471.09001.09003.32542.66162.58313.32812.19922.20353.83753.36253.11803.8263
C41.46762.47782.38592.38592.88682.80471.55622.58313.32811.09001.09003.32542.66163.83753.36253.11803.82632.19922.2035
C51.46762.47782.38592.38592.80471.55622.88683.32542.66162.58313.32811.09001.09003.11803.82632.19922.20353.83753.3625
C62.47781.46761.55622.88682.80472.38592.38592.19922.20353.83753.36253.11803.82631.09001.09003.32542.66162.58313.3281
C72.47781.46762.88682.80471.55622.38592.38593.83753.36253.11803.82632.19922.20352.58313.32811.09001.09003.32542.6616
C82.47781.46762.80471.55622.88682.38592.38593.11803.82632.19922.20353.83753.36253.32542.66162.58313.32811.09001.0900
H92.07973.16761.09002.58313.32542.19923.83753.11801.76043.59002.38823.59004.14342.97112.35424.70324.39273.11104.1879
H102.08573.26461.09003.32812.66162.20353.36253.82631.76044.14343.61132.38823.61132.35422.89874.39273.57014.18794.8023
H112.07973.16763.32541.09002.58313.83753.11802.19923.59004.14341.76043.59002.38824.70324.39273.11104.18792.97112.3542
H122.08573.26462.66161.09003.32813.36253.82632.20352.38823.61131.76044.14343.61134.39273.57014.18794.80232.35422.8987
H132.07973.16762.58313.32541.09003.11802.19923.83753.59002.38823.59004.14341.76043.11104.18792.97112.35424.70324.3927
H142.08573.26463.32812.66161.09003.82632.20353.36254.14343.61132.38823.61131.76044.18794.80232.35422.89874.39273.5701
H153.16762.07972.19923.83753.11801.09002.58313.32542.97112.35424.70324.39273.11104.18791.76043.59002.38823.59004.1434
H163.26462.08572.20353.36253.82631.09003.32812.66162.35422.89874.39273.57014.18794.80231.76044.14343.61132.38823.6113
H173.16762.07973.83753.11802.19923.32541.09002.58314.70324.39273.11104.18792.97112.35423.59004.14341.76043.59002.3882
H183.26462.08573.36253.82632.20352.66161.09003.32814.39273.57014.18794.80232.35422.89872.38823.61131.76044.14343.6113
H193.16762.07973.11802.19923.83752.58313.32541.09003.11104.18792.97112.35424.70324.39273.59002.38823.59004.14341.7604
H203.26462.08573.82632.20353.36253.32812.66161.09004.18794.80232.35422.89874.39273.57014.14343.61132.38823.61131.7604

picture of Triethylenediamine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 C6 110.016 N1 C3 H9 107.892
N1 C3 H10 108.369 N1 C4 C8 110.016
N1 C4 H11 107.892 N1 C4 H12 108.369
N1 C5 C7 110.016 N1 C5 H13 107.892
N1 C5 H14 108.369 N2 C6 C3 110.016
N2 C6 H15 107.892 N2 C6 H16 108.369
N2 C7 C5 110.016 N2 C7 H17 107.892
N2 C7 H18 108.369 N2 C8 C4 110.016
N2 C8 H19 107.892 N2 C8 H20 108.369
C3 N1 C4 108.747 C3 N1 C5 108.747
C3 C6 H15 111.196 C3 C6 H16 111.536
C4 N1 C5 108.747 C4 C8 H19 111.196
C4 C8 H20 111.536 C5 C6 H15 96.268
C5 C6 H16 156.015 C6 N2 C7 108.747
C6 N2 C8 108.747 C6 C3 H9 111.196
C6 C3 H10 111.536 C7 N2 C8 108.747
C7 C5 H13 111.196 C7 C5 H14 111.536
C8 C4 H11 111.196 C8 C4 H12 111.536
H9 C3 H10 107.705 H11 C4 H12 107.705
H13 C5 H14 107.705 H15 C6 H16 107.705
H17 C7 H18 107.705 H19 C8 H20 107.705
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability