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All results from a given calculation for C6H12N2 (Triethylenediamine)

using model chemistry: MP2/cc-pVQZ

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 MP2/cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at MP2/cc-pVQZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVQZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1
Energy calculated at MP2/cc-pVQZ
 hartrees
Energy at 0K-344.717274
Energy at 298.15K 
HF Energy-343.187236
Nuclear repulsion energy427.233002
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 MP2/cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at MP2/cc-pVQZ
ABC
0.09003 0.08454 0.08454

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVQZ

Point Group is D3

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 1.284
N2 0.000 0.000 -1.284
C3 0.052 1.370 0.774
C4 1.161 -0.730 0.774
C5 -1.212 -0.640 0.774
C6 -0.052 1.370 -0.774
C7 -1.161 -0.730 -0.774
C8 1.212 -0.640 -0.774
H9 0.990 1.812 1.108
H10 -0.763 1.934 1.227
H11 1.075 -1.763 1.108
H12 2.057 -0.306 1.227
H13 -2.065 -0.049 1.108
H14 -1.293 -1.628 1.227
H15 -0.990 1.812 -1.108
H16 0.763 1.934 -1.227
H17 -1.075 -1.763 -1.108
H18 -2.057 -0.306 -1.227
H19 2.065 -0.049 -1.108
H20 1.293 -1.628 -1.227

Atom - Atom Distances (Å)
  N1 N2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20
N12.56791.46281.46281.46282.47242.47242.47242.07262.07992.07262.07992.07262.07993.16033.26003.16033.26003.16033.2600
N22.56792.47242.47242.47241.46281.46281.46283.16033.26003.16033.26003.16033.26002.07262.07992.07262.07992.07262.0799
C31.46282.47242.37452.37451.55062.87602.78961.09001.08983.31312.65222.56983.31692.19592.19703.82473.35493.09953.8120
C41.46282.47242.37452.37452.87602.78961.55062.56983.31691.09001.08983.31312.65223.82473.35493.09953.81202.19592.1970
C51.46282.47242.37452.37452.78961.55062.87603.31312.65222.56983.31691.09001.08983.09953.81202.19592.19703.82473.3549
C62.47241.46281.55062.87602.78962.37452.37452.19592.19703.82473.35493.09953.81201.09001.08983.31312.65222.56983.3169
C72.47241.46282.87602.78961.55062.37452.37453.82473.35493.09953.81202.19592.19702.56983.31691.09001.08983.31312.6522
C82.47241.46282.78961.55062.87602.37452.37453.09953.81202.19592.19703.82473.35493.31312.65222.56983.31691.09001.0898
H92.07263.16031.09002.56983.31312.19593.82473.09951.76133.57692.37483.57694.13072.97192.34944.68644.38423.08774.1693
H102.07993.26001.08983.31692.65222.19703.35493.81201.76134.13073.60122.37483.60122.34942.89014.38423.56544.16934.7895
H112.07263.16033.31311.09002.56983.82473.09952.19593.57694.13071.76133.57692.37484.68644.38423.08774.16932.97192.3494
H122.07993.26002.65221.08983.31693.35493.81202.19702.37483.60121.76134.13073.60124.38423.56544.16934.78952.34942.8901
H132.07263.16032.56983.31311.09003.09952.19593.82473.57692.37483.57694.13071.76133.08774.16932.97192.34944.68644.3842
H142.07993.26003.31692.65221.08983.81202.19703.35494.13073.60122.37483.60121.76134.16934.78952.34942.89014.38423.5654
H153.16032.07262.19593.82473.09951.09002.56983.31312.97192.34944.68644.38423.08774.16931.76133.57692.37483.57694.1307
H163.26002.07992.19703.35493.81201.08983.31692.65222.34942.89014.38423.56544.16934.78951.76134.13073.60122.37483.6012
H173.16032.07263.82473.09952.19593.31311.09002.56984.68644.38423.08774.16932.97192.34943.57694.13071.76133.57692.3748
H183.26002.07993.35493.81202.19702.65221.08983.31694.38423.56544.16934.78952.34942.89012.37483.60121.76134.13073.6012
H193.16032.07263.09952.19593.82472.56983.31311.09003.08774.16932.97192.34944.68644.38423.57692.37483.57694.13071.7613
H203.26002.07993.81202.19703.35493.31692.65221.08984.16934.78952.34942.89014.38423.56544.13073.60122.37483.60121.7613

picture of Triethylenediamine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 C6 110.228 N1 C3 H9 107.664
N1 C3 H10 108.249 N1 C4 C8 110.228
N1 C4 H11 107.664 N1 C4 H12 108.249
N1 C5 C7 110.228 N1 C5 H13 107.664
N1 C5 H14 108.249 N2 C6 C3 110.228
N2 C6 H15 107.664 N2 C6 H16 108.249
N2 C7 C5 110.228 N2 C7 H17 107.664
N2 C7 H18 108.249 N2 C8 C4 110.228
N2 C8 H19 107.664 N2 C8 H20 108.249
C3 N1 C4 108.507 C3 N1 C5 108.507
C3 C6 H15 111.327 C3 C6 H16 111.430
C4 N1 C5 108.507 C4 C8 H19 111.327
C4 C8 H20 111.430 C5 C6 H15 96.015
C5 C6 H16 156.174 C6 N2 C7 108.507
C6 N2 C8 108.507 C6 C3 H9 111.327
C6 C3 H10 111.430 C7 N2 C8 108.507
C7 C5 H13 111.327 C7 C5 H14 111.430
C8 C4 H11 111.327 C8 C4 H12 111.430
H9 C3 H10 107.800 H11 C4 H12 107.800
H13 C5 H14 107.800 H15 C6 H16 107.800
H17 C7 H18 107.800 H19 C8 H20 107.800
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability