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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: CCSD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-192.793025
Energy at 298.15K 
HF Energy-191.984136
Nuclear repulsion energy124.321457
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 CCSD(T)/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/cc-pVTZ
ABC
0.55693 0.23099 0.19898

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.236 -0.017 0.485
C2 0.910 -0.744 -0.139
C3 0.882 0.777 -0.136
O4 -1.460 -0.113 -0.195
H5 -0.309 -0.022 1.568
H6 1.615 -1.250 0.505
H7 0.698 -1.231 -1.081
H8 1.567 1.304 0.514
H9 0.665 1.259 -1.080
H10 -1.894 0.742 -0.120

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.49411.50591.40331.08532.22432.19142.23542.21161.9210
C21.49411.52102.45242.21861.08111.08112.24802.22633.1730
C31.50591.52102.50592.22822.24852.22651.08171.08172.7768
O41.40332.45242.50592.10773.35202.58673.41632.67930.9615
H51.08532.21862.22822.10772.51783.08152.52803.09932.4384
H62.22431.08112.24853.35202.51781.83222.55453.11604.0829
H72.19141.08112.22652.58673.08151.83223.11862.49003.3964
H82.23542.24801.08173.41632.52802.55453.11861.83223.5635
H92.21162.22631.08172.67933.09933.11602.49001.83222.7821
H101.92103.17302.77680.96152.43844.08293.39643.56352.7821

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 59.922 C1 C2 H6 118.606
C1 C2 H7 115.704 C1 C3 C2 59.150
C1 C3 H8 118.593 C1 C3 H9 116.489
C1 O4 H10 107.166 C2 C1 C3 60.928
C2 C1 O4 115.614 C2 C1 H5 117.795
C2 C3 H8 118.500 C2 C3 H9 116.585
C3 C1 O4 118.894 C3 C1 H5 117.691
C3 C2 H6 118.586 C3 C2 H7 116.644
O4 C1 H5 115.161 H6 C2 H7 115.853
H8 C3 H9 115.759
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability