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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-191.261471
Energy at 298.15K-191.268397
HF Energy-190.828944
Nuclear repulsion energy121.997688
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 MP4/3-21G
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 3437 3334        
2 A 3258 3159        
3 A 3240 3142        
4 A 3160 3064        
5 A 3149 3054        
6 A 3124 3030        
7 A 1532 1486        
8 A 1512 1466        
9 A 1444 1400        
10 A 1317 1277        
11 A 1220 1183        
12 A 1188 1152        
13 A 1172 1136        
14 A 1153 1118        
15 A 1123 1089        
16 A 1103 1070        
17 A 942 913        
18 A 909 882        
19 A 828 803        
20 A 805 781        
21 A 749 727        
22 A 392 380        
23 A 370 359        
24 A 340 330        

Unscaled Zero Point Vibrational Energy (zpe) 18733.0 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 18167.3 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 MP4/3-21G
ABC
0.53783 0.22171 0.19150

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.230 -0.004 0.505
C2 0.916 -0.764 -0.138
C3 0.912 0.784 -0.150
O4 -1.491 -0.112 -0.203
H5 -0.286 0.002 1.595
H6 1.625 -1.281 0.501
H7 0.669 -1.252 -1.077
H8 1.614 1.310 0.492
H9 0.685 1.258 -1.101
H10 -1.960 0.760 -0.093

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.51851.53441.44991.09102.25322.20682.26422.23831.9832
C21.51851.54812.49432.24371.08641.08612.27732.25133.2550
C31.53441.54812.56542.25602.27992.25051.08691.08692.8727
O41.44992.49432.56542.16703.40232.59403.48522.72420.9964
H51.09102.24372.25602.16702.54893.10182.55643.12862.4954
H62.25321.08642.27993.40232.54891.84532.59103.14624.1686
H72.20681.08612.25052.59403.10181.84533.14952.51043.4537
H82.26422.27731.08693.48522.55642.59103.14951.84513.6632
H92.23832.25131.08692.72423.12863.14622.51041.84512.8742
H101.98323.25502.87270.99642.49544.16863.45373.66322.8742

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 60.037 C1 C2 H6 118.829
C1 C2 H7 114.813 C1 C3 C2 59.025
C1 C3 H8 118.496 C1 C3 H9 116.235
C1 O4 H10 106.862 C2 C1 C3 60.938
C2 C1 O4 114.324 C2 C1 H5 117.658
C2 C3 H8 118.546 C2 C3 H9 116.291
C3 C1 O4 118.526 C3 C1 H5 117.479
C3 C2 H6 118.812 C3 C2 H7 116.275
O4 C1 H5 116.339 H6 C2 H7 116.288
H8 C3 H9 116.162
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability