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All results from a given calculation for C3H5OH (Cyclopropanol)

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 C1 1A
Energy calculated at MP2=FULL/6-311G**
 hartrees
Energy at 0K-192.680810
Energy at 298.15K-192.687910
HF Energy-191.962226
Nuclear repulsion energy124.544573
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**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3894 3694 33.07      
2 A 3303 3133 9.13      
3 A 3287 3118 2.23      
4 A 3197 3033 4.40      
5 A 3187 3023 9.26      
6 A 3176 3012 29.45      
7 A 1535 1456 16.45      
8 A 1473 1397 2.88      
9 A 1441 1367 5.31      
10 A 1331 1263 72.38      
11 A 1264 1199 44.76      
12 A 1217 1155 8.73      
13 A 1216 1154 2.38      
14 A 1150 1091 0.69      
15 A 1084 1029 4.32      
16 A 1070 1015 22.48      
17 A 1018 966 11.24      
18 A 959 909 26.56      
19 A 859 815 9.28      
20 A 841 798 6.46      
21 A 779 739 3.36      
22 A 426 404 42.69      
23 A 417 396 3.22      
24 A 365 346 88.69      

Unscaled Zero Point Vibrational Energy (zpe) 19243.6 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 18254.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-311G**
ABC
0.55752 0.23236 0.20022

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.237 -0.019 0.487
C2 0.906 -0.742 -0.142
C3 0.878 0.776 -0.135
O4 -1.456 -0.113 -0.194
H5 -0.305 -0.027 1.573
H6 1.618 -1.249 0.498
H7 0.687 -1.225 -1.086
H8 1.568 1.302 0.514
H9 0.655 1.258 -1.080
H10 -1.863 0.754 -0.130

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.49161.50401.39961.08812.22602.18662.23662.20911.9030
C21.49161.51782.44512.21811.08301.08292.24602.22313.1472
C31.50401.51782.49832.22792.24682.22331.08361.08362.7409
O41.39962.44512.49832.11033.34952.57353.41272.66820.9599
H51.08812.21812.22792.11032.52013.08032.52913.09992.4363
H62.22601.08302.24683.34952.52011.83702.55153.11464.0649
H72.18661.08292.22332.57353.08031.83703.11782.48343.3660
H82.23662.24601.08363.41272.52912.55153.11781.83713.5332
H92.20912.22311.08362.66823.09993.11462.48341.83712.7374
H101.90303.14722.74090.95992.43634.06493.36603.53322.7374

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 59.962 C1 C2 H6 118.815
C1 C2 H7 115.361 C1 C3 C2 59.155
C1 C3 H8 118.716 C1 C3 H9 116.294
C1 O4 H10 106.018 C2 C1 C3 60.882
C2 C1 O4 115.458 C2 C1 H5 117.737
C2 C3 H8 118.438 C2 C3 H9 116.435
C3 C1 O4 118.681 C3 C1 H5 117.617
C3 C2 H6 118.556 C3 C2 H7 116.497
O4 C1 H5 115.486 H6 C2 H7 116.025
H8 C3 H9 115.927
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability