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All results from a given calculation for C6H12N2 (Triethylenediamine)

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

Conformer 2 (D3)

Jump to S1C1
Energy calculated at B2PLYP=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-345.004862
Energy at 298.15K 
HF Energy-344.591063
Nuclear repulsion energy423.653245
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-pVDZ
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/aug-cc-pVDZ
ABC
0.08843 0.08312 0.08312

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

Point Group is D3

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 1.290
N2 0.000 0.000 -1.290
C3 0.017 1.383 0.781
C4 1.190 -0.706 0.781
C5 -1.207 -0.677 0.781
C6 -0.017 1.383 -0.781
C7 -1.190 -0.706 -0.781
C8 1.207 -0.677 -0.781
H9 0.925 1.872 1.163
H10 -0.850 1.912 1.203
H11 1.159 -1.737 1.163
H12 2.081 -0.220 1.203
H13 -2.083 -0.135 1.163
H14 -1.231 -1.692 1.203
H15 -0.925 1.872 -1.163
H16 0.850 1.912 -1.203
H17 -1.159 -1.737 -1.163
H18 -2.081 -0.220 -1.203
H19 2.083 -0.135 -1.163
H20 1.231 -1.692 -1.203

Atom - Atom Distances (Å)
  N1 N2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20
N12.58021.47411.47411.47412.49102.49102.49102.09152.09392.09152.09392.09152.09393.22123.25443.22123.25443.22123.2544
N22.58022.49102.49102.49101.47411.47411.47413.22123.25443.22123.25443.22123.25442.09152.09392.09152.09392.09152.0939
C31.47412.49102.39632.39631.56302.87492.84641.09911.09923.34422.64692.61963.34542.21482.21573.85963.30243.21803.8558
C41.47412.49102.39632.39632.87492.84641.56302.61963.34541.09911.09923.34422.64693.85963.30243.21803.85582.21482.2157
C51.47412.49102.39632.39632.84641.56302.87493.34422.64692.61963.34541.09911.09923.21803.85582.21482.21573.85963.3024
C62.49101.47411.56302.87492.84642.39632.39632.21482.21573.85963.30243.21803.85581.09911.09923.34422.64692.61963.3454
C72.49101.47412.87492.84641.56302.39632.39633.85963.30243.21803.85582.21482.21572.61963.34541.09911.09923.34422.6469
C82.49101.47412.84641.56302.87492.39632.39633.21803.85582.21482.21573.85963.30243.34422.64692.61963.34541.09911.0992
H92.09153.22121.09912.61963.34422.21483.85963.21801.77563.61582.38983.61584.16482.97162.36724.77184.35913.28324.2883
H102.09393.25441.09923.34542.64692.21573.30243.85581.77564.16483.62362.38983.62362.36722.94554.35913.44144.28834.8063
H112.09153.22123.34421.09912.61963.85963.21802.21483.61584.16481.77563.61582.38984.77184.35913.28324.28832.97162.3672
H122.09393.25442.64691.09923.34543.30243.85582.21572.38983.62361.77564.16483.62364.35913.44144.28834.80632.36722.9455
H132.09153.22122.61963.34421.09913.21802.21483.85963.61582.38983.61584.16481.77563.28324.28832.97162.36724.77184.3591
H142.09393.25443.34542.64691.09923.85582.21573.30244.16483.62362.38983.62361.77564.28834.80632.36722.94554.35913.4414
H153.22122.09152.21483.85963.21801.09912.61963.34422.97162.36724.77184.35913.28324.28831.77563.61582.38983.61584.1648
H163.25442.09392.21573.30243.85581.09923.34542.64692.36722.94554.35913.44144.28834.80631.77564.16483.62362.38983.6236
H173.22122.09153.85963.21802.21483.34421.09912.61964.77184.35913.28324.28832.97162.36723.61584.16481.77563.61582.3898
H183.25442.09393.30243.85582.21572.64691.09923.34544.35913.44144.28834.80632.36722.94552.38983.62361.77564.16483.6236
H193.22122.09153.21802.21483.85962.61963.34421.09913.28324.28832.97162.36724.77184.35913.61582.38983.61584.16481.7756
H203.25442.09393.85582.21573.30243.34542.64691.09924.28834.80632.36722.94554.35913.44144.16483.62362.38983.62361.7756

picture of Triethylenediamine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 C6 110.172 N1 C3 H9 107.849
N1 C3 H10 108.034 N1 C4 C8 110.172
N1 C4 H11 107.849 N1 C4 H12 108.034
N1 C5 C7 110.172 N1 C5 H13 107.849
N1 C5 H14 108.034 N2 C6 C3 110.172
N2 C6 H15 107.849 N2 C6 H16 108.034
N2 C7 C5 110.172 N2 C7 H17 107.849
N2 C7 H18 108.034 N2 C8 C4 110.172
N2 C8 H19 107.849 N2 C8 H20 108.034
C3 N1 C4 108.741 C3 N1 C5 108.741
C3 C6 H15 111.416 C3 C6 H16 111.480
C4 N1 C5 108.741 C4 C8 H19 111.416
C4 C8 H20 111.480 C5 C6 H15 99.616
C5 C6 H16 152.617 C6 N2 C7 108.741
C6 N2 C8 108.741 C6 C3 H9 111.416
C6 C3 H10 111.480 C7 N2 C8 108.741
C7 C5 H13 111.416 C7 C5 H14 111.480
C8 C4 H11 111.416 C8 C4 H12 111.480
H9 C3 H10 107.744 H11 C4 H12 107.744
H13 C5 H14 107.744 H15 C6 H16 107.744
H17 C7 H18 107.744 H19 C8 H20 107.744
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability