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All results from a given calculation for C10H8 (naphthalene)

using model chemistry: MP2=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
1 2 no    

Conformer 1 (D2H)

Jump to S1C2
Energy calculated at MP2=FULL/6-311G**
 hartrees
Energy at 0K-384.984873
Energy at 298.15K 
HF Energy-383.430174
Nuclear repulsion energy457.131726
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=FULL/6-311G**
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-311G**
ABC
0.10390 0.04105 0.02943

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.007 1.404 1.242
C2 -0.007 0.708 2.434
C3 0.007 -0.708 2.434
C4 -0.007 -1.404 1.242
C5 -0.007 -1.404 -1.242
C6 0.007 -0.708 -2.434
C7 -0.007 0.708 -2.434
C8 0.007 1.404 -1.242
C9 -0.021 0.716 0.000
C10 0.021 -0.716 0.000
H11 -0.004 2.491 1.240
H12 0.005 1.248 3.377
H13 -0.005 -1.248 3.377
H14 0.004 -2.491 1.240
H15 0.004 -2.491 -1.240
H16 -0.005 -1.248 -3.377
H17 0.005 1.248 -3.377
H18 -0.004 2.491 -1.240

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 H13 H14 H15 H16 H17 H18
C11.38072.42492.80743.74834.23943.74142.48371.41962.45701.08762.14073.40403.89494.61825.32554.62132.7093
C21.38071.41572.42494.23945.07024.86863.74142.43442.82042.14661.08622.17063.41494.87156.13135.83624.0839
C32.42491.41571.38073.74144.86865.07024.23942.82042.43443.41492.17061.08622.14664.08395.83626.13134.8715
C42.80742.42491.38072.48373.74144.23943.74832.45701.41963.89493.40402.14071.08762.70934.62135.32554.6182
C53.74834.23943.74142.48371.38072.42492.80742.45701.41964.61825.32554.62132.70931.08762.14073.40403.8949
C64.23945.07024.86863.74141.38071.41572.42492.82042.43444.87156.13135.83624.08392.14661.08622.17063.4149
C73.74144.86865.07024.23942.42491.41571.38072.43442.82044.08395.83626.13134.87153.41492.17061.08622.1466
C82.48373.74144.23943.74832.80742.42491.38071.41962.45702.70934.62135.32554.61823.89493.40402.14071.0876
C91.41962.43442.82042.45702.45702.82042.43441.41961.43342.16493.41853.90643.43893.43893.90643.41852.1649
C102.45702.82042.43441.41961.41962.43442.82042.45701.43343.43893.90643.41852.16492.16493.41853.90643.4389
H111.08762.14663.41493.89494.61824.87154.08392.70932.16493.43892.47284.30664.98255.56525.94054.78102.4791
H122.14071.08622.17063.40405.32556.13135.83624.62133.41853.90642.47282.49514.30665.94057.19996.75374.7810
H133.40402.17061.08622.14074.62135.83626.13135.32553.90643.41854.30662.49512.47284.78106.75377.19995.9405
H143.89493.41492.14661.08762.70934.08394.87154.61823.43892.16494.98254.30662.47282.47914.78105.94055.5652
H154.61824.87154.08392.70931.08762.14663.41493.89493.43892.16495.56525.94054.78102.47912.47284.30664.9825
H165.32556.13135.83624.62132.14071.08622.17063.40403.90643.41855.94057.19996.75374.78102.47282.49514.3066
H174.62135.83626.13135.32553.40402.17061.08622.14073.41853.90644.78106.75377.19995.94054.30662.49512.4728
H182.70934.08394.87154.61823.89493.41492.14661.08762.16493.43892.47914.78105.94055.56524.98254.30662.4728

picture of naphthalene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 120.255 C1 C2 H12 119.924
C1 C9 C8 122.031 C1 C9 C10 118.904
C2 C1 C9 120.747 C2 C1 H11 120.375
C2 C3 C4 120.255 C2 C3 H13 119.785
C3 C2 H12 119.785 C3 C4 C10 120.747
C3 C4 H14 120.375 C4 C3 H13 119.924
C4 C10 C5 122.031 C4 C10 C9 118.904
C5 C6 C7 120.255 C5 C6 H16 119.924
C5 C10 C9 118.904 C6 C5 C10 120.747
C6 C5 H15 120.375 C6 C7 C8 120.255
C6 C7 H17 119.785 C7 C6 H16 119.785
C7 C8 C9 120.747 C7 C8 H18 120.375
C8 C7 H17 119.924 C8 C9 C10 118.904
C9 C1 H11 118.821 C9 C8 H18 118.821
C10 C4 H14 118.821 C10 C5 H15 118.821
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1
Energy calculated at MP2=FULL/6-311G**
 hartrees
Energy at 0K-384.984873
Energy at 298.15K 
HF Energy-383.430175
Nuclear repulsion energy457.131726
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=FULL/6-311G**
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-311G**
ABC
0.10390 0.04105 0.02943

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability