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All results from a given calculation for C6H12N2 (Triethylenediamine)

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

Conformer 2 (D3)

Jump to S1C1
Energy calculated at B2PLYP=FULL/cc-pVTZ
 hartrees
Energy at 0K-345.173418
Energy at 298.15K 
HF Energy-344.667652
Nuclear repulsion energy425.945196
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/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/cc-pVTZ
ABC
0.08929 0.08398 0.08398

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is D3

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 1.282
N2 0.000 0.000 -1.282
C3 -0.001 1.377 0.778
C4 1.193 -0.688 0.778
C5 -1.192 -0.689 0.778
C6 0.001 1.377 -0.778
C7 -1.193 -0.688 -0.778
C8 1.192 -0.689 -0.778
H9 0.878 1.884 1.176
H10 -0.880 1.882 1.175
H11 1.193 -1.702 1.176
H12 2.070 -0.179 1.175
H13 -2.071 -0.182 1.176
H14 -1.190 -1.704 1.175
H15 -0.878 1.884 -1.176
H16 0.880 1.882 -1.175
H17 -1.193 -1.702 -1.176
H18 -2.070 -0.179 -1.175
H19 2.071 -0.182 -1.176
H20 1.190 -1.704 -1.175

Atom - Atom Distances (Å)
  N1 N2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20
N12.56391.46651.46651.46652.47802.47802.47802.08122.08092.08122.08092.08122.08093.21903.21783.21903.21783.21903.2178
N22.56392.47802.47802.47801.46651.46651.46653.21903.21783.21903.21783.21903.21782.08122.08092.08122.08092.08122.0809
C31.46652.47802.38542.38541.55632.84772.84861.08941.08943.32642.62062.62173.32632.20122.20123.83713.24343.24623.8371
C41.46652.47802.38542.38542.84772.84861.55632.62173.32631.08941.08943.32642.62063.83713.24343.24623.83712.20122.2012
C51.46652.47802.38542.38542.84861.55632.84773.32642.62062.62173.32631.08941.08943.24623.83712.20122.20123.83713.2434
C62.47801.46651.55632.84772.84862.38542.38542.20122.20123.83713.24343.24623.83711.08941.08943.32642.62062.62173.3263
C72.47801.46652.84772.84861.55632.38542.38543.83713.24343.24623.83712.20122.20122.62173.32631.08941.08943.32642.6206
C82.47801.46652.84861.55632.84772.38542.38543.24623.83712.20122.20123.83713.24343.32642.62062.62173.32631.08941.0894
H92.08123.21901.08942.62173.32642.20123.83713.24621.75833.60002.38273.60004.14102.93512.35084.76244.29813.34984.3006
H102.08093.21781.08943.32632.62062.20123.24343.83711.75834.14103.59952.38273.59952.35082.93614.29813.34444.30064.7610
H112.08123.21903.32641.08942.62173.83713.24622.20123.60004.14101.75833.60002.38274.76244.29813.34984.30062.93512.3508
H122.08093.21782.62061.08943.32633.24343.83712.20122.38273.59951.75834.14103.59954.29813.34444.30064.76102.35082.9361
H132.08123.21902.62173.32641.08943.24622.20123.83713.60002.38273.60004.14101.75833.34984.30062.93512.35084.76244.2981
H142.08093.21783.32632.62061.08943.83712.20123.24344.14103.59952.38273.59951.75834.30064.76102.35082.93614.29813.3444
H153.21902.08122.20123.83713.24621.08942.62173.32642.93512.35084.76244.29813.34984.30061.75833.60002.38273.60004.1410
H163.21782.08092.20123.24343.83711.08943.32632.62062.35082.93614.29813.34444.30064.76101.75834.14103.59952.38273.5995
H173.21902.08123.83713.24622.20123.32641.08942.62174.76244.29813.34984.30062.93512.35083.60004.14101.75833.60002.3827
H183.21782.08093.24343.83712.20122.62061.08943.32634.29813.34444.30064.76102.35082.93612.38273.59951.75834.14103.5995
H193.21902.08123.24622.20123.83712.62173.32641.08943.34984.30062.93512.35084.76244.29813.60002.38273.60004.14101.7583
H203.21782.08093.83712.20123.24343.32632.62061.08944.30064.76102.35082.93614.29813.34444.14103.59952.38273.59951.7583

picture of Triethylenediamine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 C6 110.094 N1 C3 H9 108.126
N1 C3 H10 108.107 N1 C4 C8 110.094
N1 C4 H11 108.126 N1 C4 H12 108.107
N1 C5 C7 110.094 N1 C5 H13 108.126
N1 C5 H14 108.107 N2 C6 C3 110.094
N2 C6 H15 108.126 N2 C6 H16 108.107
N2 C7 C5 110.094 N2 C7 H17 108.126
N2 C7 H18 108.107 N2 C8 C4 110.094
N2 C8 H19 108.126 N2 C8 H20 108.107
C3 N1 C4 108.842 C3 N1 C5 108.842
C3 C6 H15 111.389 C3 C6 H16 111.383
C4 N1 C5 108.842 C4 C8 H19 111.389
C4 C8 H20 111.383 C5 C6 H15 101.495
C5 C6 H16 150.876 C6 N2 C7 108.842
C6 N2 C8 108.842 C6 C3 H9 111.389
C6 C3 H10 111.383 C7 N2 C8 108.842
C7 C5 H13 111.389 C7 C5 H14 111.383
C8 C4 H11 111.389 C8 C4 H12 111.383
H9 C3 H10 107.610 H11 C4 H12 107.610
H13 C5 H14 107.610 H15 C6 H16 107.610
H17 C7 H18 107.610 H19 C8 H20 107.610
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability