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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: CID/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 CID/3-21G*
 hartrees
Energy at 0K-191.202198
Energy at 298.15K-191.209249
HF Energy-190.831536
Nuclear repulsion energy123.120993
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 CID/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 3623 3371 1.41      
2 A 3339 3107 8.58      
3 A 3322 3091 2.01      
4 A 3246 3020 4.11      
5 A 3233 3009 8.81      
6 A 3221 2997 28.93      
7 A 1577 1468 5.62      
8 A 1551 1443 4.67      
9 A 1489 1385 2.95      
10 A 1356 1261 73.72      
11 A 1260 1173 0.75      
12 A 1231 1145 14.38      
13 A 1222 1137 26.38      
14 A 1210 1126 20.00      
15 A 1172 1090 3.15      
16 A 1150 1070 21.75      
17 A 995 926 8.14      
18 A 955 889 25.72      
19 A 866 806 10.78      
20 A 839 780 3.62      
21 A 791 736 6.63      
22 A 408 380 22.63      
23 A 390 363 10.48      
24 A 346 322 138.10      

Unscaled Zero Point Vibrational Energy (zpe) 19396.1 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 18048.0 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 CID/3-21G*
ABC
0.54821 0.22578 0.19506

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.228 -0.009 0.500
C2 0.913 -0.753 -0.140
C3 0.898 0.779 -0.145
O4 -1.476 -0.112 -0.199
H5 -0.289 -0.007 1.581
H6 1.622 -1.264 0.494
H7 0.673 -1.240 -1.073
H8 1.592 1.304 0.495
H9 0.673 1.255 -1.088
H10 -1.954 0.743 -0.104

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.50481.51881.43401.08322.23562.19112.24472.22131.9767
C21.50481.53222.47412.22741.07981.07952.25752.23403.2336
C31.51881.53222.53692.23812.25982.23361.08021.08032.8531
O41.43402.47412.53692.14273.37732.57973.45002.69830.9837
H51.08322.22742.23812.14272.53203.08042.53743.10612.4849
H62.23561.07982.25983.37732.53201.83222.56823.12284.1438
H72.19111.07952.23362.57973.08041.83223.12672.49563.4311
H82.24472.25751.08023.45002.53742.56823.12671.83143.6401
H92.22132.23401.08032.69833.10613.12282.49561.83142.8524
H101.97673.23362.85310.98372.48494.14383.43113.64012.8524

picture of Cyclopropanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 60.005 C1 C2 H6 118.841
C1 C2 H7 114.965 C1 C3 C2 59.102
C1 C3 H8 118.488 C1 C3 H9 116.422
C1 O4 H10 108.239 C2 C1 C3 60.893
C2 C1 O4 114.658 C2 C1 H5 117.864
C2 C3 H8 118.544 C2 C3 H9 116.480
C3 C1 O4 118.413 C3 C1 H5 117.691
C3 C2 H6 118.775 C3 C2 H7 116.494
O4 C1 H5 115.987 H6 C2 H7 116.091
H8 C3 H9 115.916
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability