return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-192.552474
Energy at 298.15K-192.559519
HF Energy-191.946283
Nuclear repulsion energy124.378210
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 MP2/6-311G*
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 3831 3640 20.67      
2 A 3293 3130 10.36      
3 A 3278 3115 2.95      
4 A 3189 3030 5.19      
5 A 3178 3020 10.65      
6 A 3164 3007 32.65      
7 A 1543 1466 16.15      
8 A 1485 1411 4.44      
9 A 1447 1375 3.58      
10 A 1329 1263 90.64      
11 A 1260 1197 46.87      
12 A 1219 1158 0.24      
13 A 1215 1154 7.78      
14 A 1145 1088 1.04      
15 A 1077 1024 9.00      
16 A 1063 1010 23.30      
17 A 1015 964 10.80      
18 A 955 908 27.15      
19 A 859 817 9.85      
20 A 837 796 6.38      
21 A 777 738 3.62      
22 A 421 400 35.06      
23 A 415 394 6.28      
24 A 339 322 120.21      

Unscaled Zero Point Vibrational Energy (zpe) 19165.7 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 18213.1 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 MP2/6-311G*
ABC
0.55717 0.23145 0.19946

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.237 -0.016 0.486
C2 0.905 -0.744 -0.139
C3 0.884 0.775 -0.136
O4 -1.457 -0.110 -0.196
H5 -0.309 -0.021 1.573
H6 1.613 -1.256 0.502
H7 0.686 -1.230 -1.082
H8 1.574 1.303 0.512
H9 0.666 1.257 -1.083
H10 -1.897 0.741 -0.118

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.49181.50671.40061.08922.22702.18702.24052.21261.9219
C21.49181.51922.44632.22001.08351.08332.25012.22493.1714
C31.50671.51922.50362.23132.25032.22541.08421.08412.7814
O41.40062.44632.50362.11023.35002.57453.41832.67610.9615
H51.08922.22002.23132.11022.52313.08222.53433.10402.4416
H62.22701.08352.25033.35002.52311.83602.55973.11814.0854
H72.18701.08332.22542.57453.08221.83603.12212.48633.3883
H82.24052.25011.08423.41832.53432.55973.12211.83613.5720
H92.21262.22491.08412.67613.10403.11812.48631.83612.7863
H101.92193.17142.78140.96152.44164.08543.38833.57202.7863

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 60.045 C1 C2 H6 118.853
C1 C2 H7 115.356 C1 C3 C2 59.075
C1 C3 H8 118.803 C1 C3 H9 116.356
C1 O4 H10 107.444 C2 C1 C3 60.880
C2 C1 O4 115.468 C2 C1 H5 117.821
C2 C3 H8 118.651 C2 C3 H9 116.450
C3 C1 O4 118.845 C3 C1 H5 117.634
C3 C2 H6 118.718 C3 C2 H7 116.546
O4 C1 H5 115.316 H6 C2 H7 115.845
H8 C3 H9 115.728
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability