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Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)

Isomers of C5H6O

17 10 10 15 39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C5H6O 289667 2H-Pyran   sketch of 2H-Pyran
b C5H6O 534225 2-methylfuran   sketch of 2-methylfuran
c C5H6O 764409 Pentadienal   sketch of Pentadienal
d C5H6O 930278 3-Methylfuran   sketch of 3-Methylfuran
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1
NC
NC
G2MP2
NC
NC
G2
NC
NC
G3 0.0 a
-80.9 b
-25.0 c
-69.2 d
G3B3
NC
NC
CBS-Q 0.0 a
-85.9 b
-31.4 c
-75.2 d

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 0.0 a
-99.7 b
124.0 c
-90.7 d
0.0 a
-59.4 b
5.8 c
-46.5 d
0.0 a
-59.4 b
5.8 c
-46.5 d
0.0 a
-60.4 b
-29.4 c
-46.2 d
0.0 a
-33.8 c
-59.3 d
0.0 a
-72.1 b
-34.3 c
-60.0 d
0.0 a
-68.1 b
-37.2 c
-55.6 d
0.0 a
-69.3 b
-39.2 c
-57.1 d
0.0 a
-70.1 b
-39.5 c
-57.7 d
0.0 a
-35.3 c
-60.8 d
0.0 a
-38.6 c
0.0 a
-67.3 b
-38.4 c
-55.1 d
0.0 a
-39.7 c
-59.2 d
0.0 a
-69.3 b
-38.4 c
-56.8 d
0.0 a
-66.6 b
-39.0 c
-54.3 d
0.0 a
-38.1 c
0.0 a
-68.2 b
-38.1 c
-55.9 d
density functional LSDA 0.0 a
-115.1 b
144.7 c
-106.7 d
0.0 a
-78.7 b
50.6 c
-65.8 d
0.0 a
-78.7 b
50.6 c
-65.8 d
0.0 a
-82.0 b
19.2 c
-68.5 d
0.0 a
-91.5 b
32.6 c
-80.1 d
0.0 a
-92.2 b
32.0 c
-80.7 d
0.0 a
-88.1 b
26.5 c
-75.9 d
0.0 a
-87.4 b
25.4 c
-75.7 d
0.0 a
-88.6 b
24.5 c
-76.7 d
0.0 a
-92.4 b
36.5 c
-81.0 d
0.0 a
26.4 c
0.0 a
-85.4 b
21.9 c
-73.4 d
0.0 a
-90.5 b
32.7 c
-79.4 d
0.0 a
-88.7 b
26.8 c
-76.4 d
0.0 a
-85.2 b
29.1 c
-73.9 d
0.0 a
26.5 c
 
BLYP 0.0 a
-102.2 b
86.2 c
-94.2 d
0.0 a
-11.2 c
-58.8 d
0.0 a
-11.2 c
-58.8 d
0.0 a
-71.9 b
-43.4 c
-59.7 d
0.0 a
-80.8 b
-37.1 c
-70.3 d
0.0 a
-81.3 b
-37.5 c
-70.7 d
0.0 a
-77.6 b
-44.9 c
-66.5 d
0.0 a
-78.4 b
-44.5 c
-67.5 d
0.0 a
-79.3 b
-45.1 c
-68.2 d
0.0 a
-81.2 b
-35.1 c
-70.9 d
0.0 a
-46.3 c
0.0 a
-76.2 b
-48.9 c
-65.0 d
0.0 a
-79.7 b
-37.0 c
-69.3 d
0.0 a
-78.5 b
-45.9 c
-67.4 d
0.0 a
-42.6 c
0.0 a
-46.2 c
 
B1B95 0.0 a
-117.9 b
105.4 c
-109.6 d
0.0 a
18.2 c
-65.9 d
0.0 a
18.2 c
-65.9 d
0.0 a
-81.7 b
-15.1 c
-68.7 d
0.0 a
-8.3 c
-81.2 d
0.0 a
-8.3 c
-81.2 d
0.0 a
-89.1 b
-13.1 c
-77.6 d
0.0 a
-14.1 c
-78.5 d
0.0 a
-90.9 b
-14.8 c
-79.5 d
0.0 a
-6.2 c
-83.7 d
0.0 a
-12.8 c
0.0 a
-16.3 c
-76.0 d
0.0 a
-92.4 b
-10.0 c
-81.5 d
0.0 a
-90.7 b
-12.1 c
-79.2 d
0.0 a
-76.7 d
0.0 a
-12.1 c
 
B3LYP 0.0 a
-107.2 b
100.5 c
-99.1 d
0.0 a
1.4 c
-59.5 d
0.0 a
1.4 c
-59.5 d
0.0 a
-73.3 b
-30.7 c
-60.6 d
0.0 a
-82.7 b
-24.7 c
-71.8 d
0.0 a
-83.3 b
-25.1 c
-72.3 d
0.0 a
-79.4 b
-31.2 c
-67.9 d
0.0 a
-80.0 b
-32.0 c
-68.9 d
0.0 a
-81.0 b
-32.6 c
-69.6 d
0.0 a
-83.5 b
-23.6 c
-72.8 d
0.0 a
-32.7 c
0.0 a
-77.8 b
-35.2 c
-66.3 d
0.0 a
-81.9 b
-25.8 c
-71.1 d
0.0 a
-80.2 b
-32.6 c
-68.7 d
0.0 a
-76.7 b
-30.1 c
-66.0 d
0.0 a
-78.5 b
-32.6 c
-67.2 d
 
B3LYPultrafine   0.0 a
1.5 c
    0.0 a
-82.6 b
-24.6 c
-71.8 d
0.0 a
-25.1 c
0.0 a
-31.1 c
0.0 a
-31.9 c
  0.0 a
-23.5 c
0.0 a
-32.7 c
0.0 a
-35.1 c
0.0 a
-25.7 c
0.0 a
-32.5 c
0.0 a
-30.0 c
0.0 a
-32.6 c
 
B3PW91 0.0 a
-113.4 b
103.6 c
-105.1 d
0.0 a
-76.1 b
13.0 c
-64.0 d
0.0 a
-76.1 b
13.0 c
-64.0 d
0.0 a
-78.3 b
-18.9 c
-65.5 d
0.0 a
-88.2 b
-11.7 c
-77.4 d
0.0 a
-12.3 c
-78.0 d
0.0 a
-16.5 c
-73.7 d
0.0 a
-85.2 b
-17.7 c
-74.2 d
0.0 a
-86.3 b
-18.3 c
-75.2 d
0.0 a
-89.8 b
-10.4 c
-79.0 d
0.0 a
-16.8 c
0.0 a
-83.5 b
-20.0 c
-72.2 d
0.0 a
-87.8 b
-12.9 c
-77.1 d
0.0 a
-86.2 b
-16.8 c
-74.8 d
0.0 a
-15.5 c
0.0 a
-16.8 c
 
mPW1PW91 0.0 a
-113.8 b
110.1 c
-105.5 d
0.0 a
-75.6 b
19.7 c
-63.5 d
0.0 a
-75.6 b
19.7 c
-63.5 d
0.0 a
-78.0 b
-13.1 c
-65.1 d
0.0 a
-88.1 b
-6.2 c
-77.2 d
0.0 a
-88.9 b
-6.7 c
-77.9 d
0.0 a
-84.9 b
-10.9 c
-73.4 d
0.0 a
-85.2 b
-12.2 c
-74.1 d
0.0 a
-86.3 b
-12.9 c
-75.1 d
0.0 a
-89.8 b
-5.0 c
-79.0 d
0.0 a
-11.3 c
0.0 a
-83.4 b
-14.5 c
-72.2 d
0.0 a
-87.8 b
-7.9 c
-77.0 d
0.0 a
-86.2 b
-11.4 c
-74.8 d
0.0 a
-82.8 b
-10.3 c
-72.0 d
0.0 a
-11.4 c
 
M06-2X 0.0 a
120.9 c
-101.7 d
0.0 a
28.9 c
-59.6 d
0.0 a
-67.9 b
28.9 c
-59.6 d
0.0 a
-2.3 c
-61.3 d
0.0 a
-86.0 b
0.7 c
-75.7 d
0.0 a
-86.6 b
0.2 c
-76.2 d
0.0 a
-82.8 b
-3.4 c
-71.8 d
0.0 a
-81.7 b
-5.8 c
-71.7 d
0.0 a
-82.5 b
-6.3 c
-72.3 d
0.0 a
-87.7 b
0.7 c
-77.5 d
  0.0 a
-79.3 b
-6.9 c
-69.1 d
0.0 a
-85.7 b
-1.1 c
-75.9 d
0.0 a
-5.4 c
-71.3 d
0.0 a
-80.8 b
-4.7 c
-71.1 d
0.0 a
-5.9 c
 
PBEPBE 0.0 a
-109.5 b
99.3 c
-101.5 d
0.0 a
11.1 c
-63.8 d
0.0 a
11.1 c
-63.8 d
0.0 a
-77.9 b
-23.0 c
-65.6 d
0.0 a
-87.5 b
-14.4 c
-77.0 d
0.0 a
-88.2 b
-14.9 c
-77.6 d
0.0 a
-84.3 b
-20.7 c
-73.2 d
0.0 a
-84.7 b
-20.2 c
-74.0 d
0.0 a
-85.9 b
-20.9 c
-75.0 d
0.0 a
-88.9 b
-11.9 c
-78.6 d
0.0 a
-20.3 c
0.0 a
-82.7 b
-23.7 c
-71.7 d
0.0 a
-86.9 b
-14.8 c
-76.6 d
0.0 a
-85.7 b
-19.8 c
-74.7 d
0.0 a
-81.9 b
-18.6 c
-71.6 d
0.0 a
-20.0 c
 
PBEPBEultrafine   0.0 a
11.3 c
    0.0 a
-14.3 c
0.0 a
-14.7 c
0.0 a
-20.6 c
0.0 a
-20.1 c
  0.0 a
-11.8 c
0.0 a
-20.3 c
0.0 a
-23.7 c
0.0 a
-14.7 c
0.0 a
-19.7 c
0.0 a
-18.5 c
0.0 a
-19.9 c
 
PBE1PBE 0.0 a
-114.6 b
114.0 c
-106.4 d
0.0 a
-76.2 b
23.4 c
-64.1 d
0.0 a
-76.2 b
23.4 c
-64.1 d
0.0 a
-78.6 b
-10.4 c
-65.8 d
0.0 a
-88.9 b
-3.1 c
-78.0 d
0.0 a
-88.9 b
-3.1 c
-78.0 d
0.0 a
-85.7 b
-7.9 c
-74.2 d
0.0 a
-86.1 b
-8.8 c
-75.0 d
0.0 a
-87.2 b
-9.5 c
-76.0 d
0.0 a
-90.7 b
-1.6 c
-79.9 d
0.0 a
-7.9 c
0.0 a
-84.1 b
-11.0 c
-72.8 d
0.0 a
-88.7 b
-4.9 c
-77.9 d
0.0 a
-87.0 b
-7.7 c
-75.7 d
0.0 a
-83.6 b
-7.1 c
-72.8 d
0.0 a
-7.7 c
 
HSEh1PBE 0.0 a
-113.1 b
112.2 c
-105.0 d
0.0 a
-75.4 b
20.1 c
-63.1 d
0.0 a
-75.4 b
20.1 c
-63.1 d
0.0 a
-77.5 b
-13.0 c
-64.6 d
0.0 a
-87.6 b
-5.8 c
-76.7 d
0.0 a
-88.4 b
-6.4 c
-77.4 d
0.0 a
-10.7 c
0.0 a
-11.8 c
-73.6 d
0.0 a
-85.9 b
-12.5 c
-74.6 d
0.0 a
-89.4 b
-4.6 c
-78.5 d
0.0 a
-11.2 c
0.0 a
-82.8 b
-14.3 c
-71.4 d
0.0 a
-87.3 b
-7.6 c
-76.5 d
0.0 a
-85.8 b
-11.3 c
-74.3 d
0.0 a
-82.2 b
-10.0 c
-71.4 d
0.0 a
-11.2 c
 
TPSSh 0.0 a
98.4 c
0.0 a
12.9 c
0.0 a
12.9 c
0.0 a
-20.3 c
0.0 a
-87.1 b
-14.2 c
-76.6 d
0.0 a
-14.8 c
0.0 a
-83.6 b
-19.0 c
-72.6 d
0.0 a
-19.8 c
0.0 a
-20.6 c
0.0 a
-88.8 b
-12.9 c
-78.5 d
0.0 a
-19.1 c
0.0 a
-22.4 c
0.0 a
-15.8 c
0.0 a
-85.0 b
-19.2 c
-74.0 d
0.0 a
-18.1 c
0.0 a
-19.3 c
 
wB97X-D 0.0 a
109.0 c
0.0 a
15.2 c
0.0 a
-76.2 b
15.2 c
-64.7 d
0.0 a
-13.4 c
0.0 a
-86.8 b
-7.1 c
-76.6 d
0.0 a
-7.8 c
0.0 a
-83.5 b
-11.9 c
-72.6 d
0.0 a
-14.2 c
0.0 a
-85.0 b
-14.7 c
-74.4 d
0.0 a
-7.0 c
0.0 a
-14.0 c
0.0 a
-82.4 b
-16.3 c
-71.6 d
0.0 a
-83.1 b
-9.0 c
-72.3 d
0.0 a
-85.8 b
-14.3 c
-74.7 d
0.0 a
-12.3 c
0.0 a
-84.4 b
-14.4 c
-73.4 d
 
B97D3 0.0 a
81.3 c
0.0 a
-68.2 b
-7.0 c
-57.3 d
0.0 a
-7.0 c
0.0 a
-38.4 c
0.0 a
-78.5 b
-31.1 c
-69.0 d
0.0 a
-31.5 c
0.0 a
-75.4 b
-36.5 c
-65.2 d
0.0 a
-36.5 c
0.0 a
-76.9 b
-37.1 c
-66.9 d
0.0 a
-30.2 c
0.0 a
-74.9 b
-37.1 c
-64.7 d
0.0 a
-74.2 b
-40.0 c
-64.1 d
0.0 a
-31.6 c
0.0 a
-76.5 b
-37.0 c
-66.4 d
0.0 a
-34.9 c
0.0 a
-74.9 b
-37.2 c
-64.9 d
 
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 0.0 a
49.4 c
-116.4 d
0.0 a
-83.3 b
-16.4 c
-72.8 d
0.0 a
-83.3 b
-16.4 c
-72.8 d
0.0 a
-47.1 c
-71.2 d
0.0 a
-96.8 b
-16.7 c
-86.0 d
0.0 a
-96.9 b
-16.5 c
-86.4 d
0.0 a
-89.9 b
-18.5 c
-78.7 d
0.0 a
-95.5 b
-19.7 c
-84.6 d
0.0 a
-19.3 c
-84.6 d
0.0 a
-98.9 b
-6.7 c
-88.0 d
0.0 a
-11.4 c
0.0 a
-17.9 c
0.0 a
-96.4 b
-21.7 c
-86.6 d
0.0 a
-93.8 b
-11.1 c
-83.0 d
0.0 a
-17.8 c
-77.5 d
0.0 a
-9.5 c
 
MP2=FULL 0.0 a
-123.1 b
49.5 c
-116.5 d
0.0 a
-83.4 b
-16.0 c
-72.9 d
0.0 a
-83.4 b
-16.0 c
-72.9 d
0.0 a
-46.7 c
-71.4 d
0.0 a
-97.3 b
-15.5 c
-86.4 d
0.0 a
-97.4 b
-15.3 c
-86.9 d
0.0 a
-90.6 b
-17.3 c
-79.3 d
0.0 a
-96.0 b
-18.4 c
-85.1 d
0.0 a
-95.5 b
-18.1 c
-85.1 d
0.0 a
-99.5 b
-0.7 c
-88.0 d
0.0 a
-9.3 c
0.0 a
-16.8 c
0.0 a
-96.8 b
-21.1 c
-87.1 d
0.0 a
-95.1 b
-10.1 c
-84.4 d
0.0 a
-77.9 d
0.0 a
-5.2 c
 
MP3         0.0 a
-81.7 b
-12.5 c
-70.7 d
  0.0 a
-14.3 c
        0.0 a
-13.6 c
0.0 a
-19.1 c
       
MP3=FULL   0.0 a
-0.7 c
0.0 a
-0.7 c
0.0 a
-29.0 c
0.0 a
-82.1 b
-11.4 c
-71.0 d
0.0 a
-11.3 c
0.0 a
-76.6 b
-13.2 c
-65.3 d
0.0 a
-14.9 c
0.0 a
-14.6 c
0.0 a
-0.9 c
  0.0 a
-12.6 c
0.0 a
-18.6 c
  0.0 a
-15.0 c
   
MP4  
NC
NC
   
NC
NC
NC
      0.0 a
-26.1 c
               
B2PLYP 0.0 a
86.4 c
0.0 a
-3.0 c
0.0 a
-3.0 c
0.0 a
-36.0 c
0.0 a
-22.6 c
0.0 a
-22.9 c
0.0 a
-27.5 c
0.0 a
-28.3 c
0.0 a
-28.8 c
0.0 a
-19.2 c
0.0 a
-26.5 c
0.0 a
-29.8 c
0.0 a
-25.4 c
0.0 a
-26.1 c
0.0 a
-27.0 c
0.0 a
-25.8 c
 
B2PLYP=FULL 0.0 a
86.5 c
0.0 a
-2.9 c
0.0 a
-2.9 c
0.0 a
-35.9 c
0.0 a
-22.3 c
0.0 a
-22.6 c
0.0 a
-27.2 c
0.0 a
-28.0 c
0.0 a
-28.4 c
0.0 a
-17.5 c
0.0 a
-25.9 c
0.0 a
-29.5 c
0.0 a
-25.3 c
0.0 a
-25.9 c
0.0 a
-26.5 c
   
B2PLYP=FULLultrafine 0.0 a
86.5 c
0.0 a
-2.8 c
0.0 a
-2.8 c
0.0 a
-35.8 c
  0.0 a
-22.6 c
0.0 a
-27.1 c
0.0 a
-27.9 c
0.0 a
-28.4 c
0.0 a
-17.5 c
0.0 a
-25.9 c
0.0 a
-29.5 c
    0.0 a
-26.4 c
   
Configuration interaction CID   0.0 a
-68.5 b
2.4 c
-57.1 d
0.0 a
-68.5 b
2.4 c
-57.1 d
0.0 a
-69.0 b
-28.5 c
0.0 a
-82.1 b
-14.4 c
-70.6 d
    0.0 a
-18.7 c
        0.0 a
-20.5 c
       
CISD   0.0 a
-68.2 b
1.6 c
-56.9 d
0.0 a
-68.2 b
1.6 c
-56.9 d
0.0 a
-68.5 b
-29.6 c
-56.1 d
0.0 a
-81.7 b
-15.1 c
-70.1 d
    0.0 a
-80.5 b
-19.4 c
-68.7 d
        0.0 a
-21.2 c
       
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.0 a
-11.7 c
-53.3 d
0.0 a
-11.7 c
-53.3 d
0.0 a
-63.4 b
-41.5 c
-52.2 d
0.0 a
-78.2 b
-21.2 c
-67.4 d
0.0 a
-78.2 b
-21.3 c
-67.7 d
0.0 a
-72.9 b
-22.9 c
-61.8 d
0.0 a
-78.0 b
-24.6 c
-66.9 d
0.0 a
-77.5 b
-24.6 c
-67.1 d
0.0 a
-13.7 c
-69.1 d
  0.0 a
-22.6 c
0.0 a
-78.1 b
-27.4 c
-68.3 d
  0.0 a
-22.9 c
   
QCISD(T)        
NC
NC
NC
             
NC
NC
       
Coupled Cluster CCD   0.0 a
-65.1 b
-7.8 c
-54.8 d
0.0 a
-65.1 b
-7.8 c
-54.8 d
0.0 a
-65.4 b
-35.7 c
-54.1 d
0.0 a
-80.4 b
-16.8 c
-69.5 d
0.0 a
-16.7 c
-69.9 d
0.0 a
-18.6 c
-64.0 d
0.0 a
-20.4 c
0.0 a
-20.1 c
-69.2 d
0.0 a
-10.5 c
-71.1 d
  0.0 a
-18.4 c
0.0 a
-80.3 b
-23.0 c
-70.4 d
  0.0 a
-72.9 b
-19.9 c
   
CCSD         0.0 a
-78.4 b
-19.5 c
-67.5 d
            0.0 a
-21.1 c
0.0 a
-78.4 b
-26.0 c
-68.5 d
  0.0 a
-21.8 c
   
CCSD=FULL         0.0 a
-18.4 c
            0.0 a
-20.2 c
0.0 a
-25.4 c
       
CCSD(T)               0.0 a
-24.3 c
                 
CCSD(T)=FULL        
NC
NC
NC
             
NC
NC
NC
       
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 0.0 a
-27.6 c
-48.1 d
0.0 a
-71.6 b
-31.5 c
-59.2 d
0.0 a
-59.7 b
-24.6 c
-46.5 d
0.0 a
-67.6 b
-33.9 c
-56.1 d
0.0 a
-24.5 c
-45.4 d
0.0 a
-24.2 c
-45.5 d
    0.0 a
-68.6 b
-39.0 c
-56.3 d
density functional B3LYP 0.0 a
-74.1 b
-26.4 c
-61.6 d
0.0 a
-81.3 b
-23.6 c
-70.6 d
0.0 a
-25.1 c
-58.6 d
0.0 a
-76.7 b
-26.1 c
-66.3 d
0.0 a
-74.0 b
-22.5 c
-62.6 d
0.0 a
-74.2 b
-23.0 c
-62.7 d
    0.0 a
-79.5 b
-33.0 c
-68.1 d
PBEPBE                 0.0 a
-85.0 b
-20.4 c
-74.0 d
wB97X-D 0.0 a
-6.4 c
0.0 a
-3.6 c
0.0 a
-6.0 c
0.0 a
-7.5 c
0.0 a
-5.3 c
0.0 a
-5.8 c
     
Moller Plesset perturbation MP2 0.0 a
-45.5 c
-71.8 d
0.0 a
-95.9 b
-17.0 c
-85.6 d
0.0 a
-41.1 c
0.0 a
-92.1 b
-15.3 c
-82.2 d
0.0 a
-42.7 c
-69.4 d
0.0 a
-42.8 c
-69.5 d
    0.0 a
-92.5 b
-10.6 c
-81.9 d
NC = not calculated
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.
See section Calculated; Vibrations; Scale Factors; Scale factors to list vibrational scaling factors.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to calculate a vibrational scaling factor for a given set of molecules.