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IV.A.4. (XIV.F.)

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

Isomers of C5H6

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C5H6 78808 1-Buten-3-yne, 2-methyl-   sketch of 1-Buten-3-yne, 2-methyl-
b C5H6 542927 1,3-Cyclopentadiene 0.0 sketch of 1,3-Cyclopentadiene
c C5H6 1574409 3-Penten-1-yne, (Z)-   sketch of 3-Penten-1-yne, (Z)-
d C5H6 2004695 3-Penten-1-yne, (E)-   sketch of 3-Penten-1-yne, (E)-
e C5H6 5164352 Bicyclo[2.1.0]pent-2-ene   sketch of Bicyclo[2.1.0]pent-2-ene
f C5H6 6746947 Cyclopropylacetylene   sketch of Cyclopropylacetylene
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1
0.0 b
195.4 e
153.9 f
G2MP2
0.0 b
189.5 e
152.3 f
G2
0.0 b
189.7 e
152.2 f
G3 NC
NC
NC
NC
NC
G3B3 102.7 a
0.0 b
103.4 c
103.9 d
193.5 e
152.4 f
G3MP2 105.3 a
0.0 b
105.5 c
106.4 d
196.5 e
157.4 f
CBS-Q 91.5 a
0.0 b
83.1 c
88.7 d
0.0 e
148.5 f

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 cc-pV(T+d)Z
hartree fock HF 162.7 a
0.0 b
159.8 c
158.3 d
207.8 e
164.6 f
92.5 a
0.0 b
89.8 c
89.0 d
247.9 e
156.6 f
92.5 a
0.0 b
89.8 c
89.0 d
247.9 e
156.6 f
99.0 a
0.0 b
95.2 c
94.3 d
253.7 e
163.2 f
108.6 a
0.0 b
105.9 c
104.7 d
210.9 e
152.4 f
109.3 a
0.0 b
106.6 c
105.4 d
210.6 e
152.9 f
107.2 a
0.0 b
105.1 c
103.8 d
213.8 e
153.1 f
102.4 a
0.0 b
100.0 c
98.6 d
215.2 e
150.7 f
101.1 a
0.0 b
98.8 c
97.6 d
214.0 e
148.8 f
101.5 a
0.0 b
99.5 c
98.2 d
208.5 e
147.3 f
99.1 a
0.0 b
97.3 c
96.1 d
212.9 e
147.6 f
98.4 a
0.0 b
96.5 c
95.2 d
218.2 e
148.1 f
110.6 a
0.0 b
108.1 c
106.7 d
214.2 e
158.7 f
99.8 a
0.0 b
97.7 c
96.3 d
214.8 e
148.8 f
110.1 a
0.0 b
108.4 c
107.1 d
214.2 e
158.1 f
99.8 a
0.0 b
97.7 c
96.5 d
215.1 e
149.2 f
99.8 a
0.0 b
97.7 c
96.3 d
214.8 e
148.8 f
density functional LSDA 224.5 a
0.0 b
217.0 c
218.5 d
187.8 e
225.2 f
158.4 a
0.0 b
149.7 c
153.1 d
210.9 e
196.3 f
158.4 a
0.0 b
149.7 c
153.1 d
210.9 e
196.3 f
159.5 a
0.0 b
151.1 c
153.3 d
212.3 e
196.9 f
169.8 a
0.0 b
162.3 c
164.7 d
178.9 e
190.2 f
170.8 a
0.0 b
163.0 c
165.4 d
179.3 e
191.1 f
167.5 a
0.0 b
160.5 c
162.6 d
180.1 e
187.5 f
160.0 a
0.0 b
152.2 c
154.6 d
184.6 e
182.7 f
159.6 a
0.0 b
151.8 c
154.5 d
183.7 e
181.8 f
165.3 a
0.0 b
158.4 c
161.1 d
179.2 e
185.9 f
    174.6 a
0.0 b
166.5 c
169.0 d
181.4 e
195.5 f
160.3 a
0.0 b
152.9 c
155.5 d
184.9 e
182.4 f
171.8 a
0.0 b
165.7 c
168.0 d
181.8 e
191.6 f
  160.3 a
0.0 b
152.9 c
155.5 d
184.9 e
182.4 f
SVWN   158.4 a
0.0 b
149.7 c
153.1 d
210.9 e
196.3 f
    169.8 a
0.0 b
162.3 c
164.6 d
178.8 e
190.1 f
  167.5 a
0.0 b
160.5 c
162.6 d
180.1 e
187.5 f
        158.7 a
0.0 b
151.1 c
153.7 d
187.2 e
181.8 f
         
BLYP 161.8 a
0.0 b
157.0 c
156.4 d
202.6 e
195.2 f
98.4 a
0.0 b
93.0 c
92.8 d
225.0 e
168.1 f
98.4 a
0.0 b
93.0 c
92.8 d
225.0 e
168.1 f
96.3 a
0.0 b
90.8 c
90.3 d
228.7 e
167.0 f
105.4 a
0.0 b
100.7 c
100.1 d
200.3 e
161.5 f
106.5 a
0.0 b
101.5 c
101.0 d
200.6 e
162.3 f
102.2 a
0.0 b
97.7 c
97.0 d
201.8 e
158.3 f
94.3 a
0.0 b
89.0 c
88.4 d
205.7 e
153.0 f
94.3 a
0.0 b
89.1 c
88.7 d
204.9 e
152.2 f
98.3 a
0.0 b
94.1 c
93.9 d
201.0 e
155.2 f
    109.7 a
0.0 b
104.3 c
103.6 d
203.4 e
166.0 f
92.7 a
0.0 b
87.8 c
87.2 d
208.8 e
151.1 f
105.6 a
0.0 b
101.7 c
101.0 d
202.8 e
160.0 f
  92.7 a
0.0 b
87.8 c
87.2 d
208.8 e
151.1 f
B1B95 187.8 a
0.0 b
182.8 c
182.3 d
184.2 e
193.9 f
127.3 a
0.0 b
121.5 c
123.2 d
207.2 e
171.9 f
127.3 a
0.0 b
121.5 c
123.2 d
207.2 e
171.9 f
127.6 a
0.0 b
121.4 c
121.8 d
210.6 e
171.4 f
138.4 a
0.0 b
133.1 c
133.4 d
175.7 e
163.3 f
137.8 a
0.0 b
132.3 c
132.7 d
175.7 e
163.7 f
135.0 a
0.0 b
129.9 c
130.3 d
177.2 e
161.3 f
155.0 a
0.0 b
149.5 c
150.0 d
205.8 e
184.0 f
129.1 a
0.0 b
123.7 c
124.4 d
179.4 e
157.5 f
131.6 a
0.0 b
127.0 c
127.5 d
174.7 e
158.1 f
    141.7 a
0.0 b
135.7 c
136.3 d
178.1 e
168.8 f
130.5 a
0.0 b
125.6 c
126.0 d
180.5 e
157.9 f
140.4 a
0.0 b
136.0 c
136.4 d
178.2 e
165.7 f
130.5 a
0.0 b
126.2 d
180.6 e
158.1 f
130.5 a
0.0 b
125.6 c
126.0 d
180.5 e
157.9 f
B3LYP 172.9 a
0.0 b
168.4 c
167.8 d
202.2 e
194.8 f
108.2 a
0.0 b
103.2 c
103.3 d
227.7 e
170.6 f
108.2 a
0.0 b
103.2 c
103.3 d
227.7 e
170.6 f
108.2 a
0.0 b
102.9 c
102.6 d
231.4 e
171.2 f
117.6 a
0.0 b
113.1 c
112.8 d
199.5 e
164.4 f
118.6 a
0.0 b
113.9 c
113.7 d
199.7 e
165.2 f
115.1 a
0.0 b
111.0 c
110.5 d
201.4 e
162.3 f
107.3 a
0.0 b
102.5 c
102.2 d
205.3 e
157.4 f
107.0 a
0.0 b
102.3 c
102.2 d
204.4 e
156.4 f
109.9 a
0.0 b
106.1 c
106.0 d
200.0 e
158.1 f
105.8 a
0.0 b
101.6 c
101.4 d
204.4 e
155.2 f
105.8 a
0.0 b
101.3 c
101.1 d
208.2 e
156.7 f
121.5 a
0.0 b
116.6 c
116.2 d
202.9 e
169.5 f
105.7 a
0.0 b
101.2 c
100.9 d
205.7 e
155.6 f
118.1 a
0.0 b
114.2 d
203.1 e
165.1 f
106.0 a
0.0 b
101.6 c
101.4 d
206.1 e
156.1 f
105.7 a
0.0 b
101.2 c
100.9 d
205.7 e
155.6 f
B3LYPultrafine         117.6 a
0.0 b
113.2 c
112.8 d
199.6 e
164.5 f
                    106.1 a
0.0 b
101.7 c
101.4 d
206.1 e
156.1 f
 
B3PW91 187.7 a
0.0 b
182.9 c
182.1 d
194.0 e
199.1 f
128.0 a
0.0 b
122.5 c
123.0 d
216.3 e
176.3 f
128.0 a
0.0 b
122.5 c
123.0 d
216.3 e
176.3 f
126.7 a
0.0 b
120.8 c
120.6 d
220.1 e
175.4 f
136.2 a
0.0 b
131.0 c
130.9 d
186.3 e
167.7 f
137.0 a
0.0 b
131.7 c
131.7 d
186.4 e
168.4 f
134.8 a
0.0 b
129.9 c
129.8 d
187.8 e
166.5 f
128.8 a
0.0 b
123.3 c
123.3 d
191.5 e
163.3 f
128.3 a
0.0 b
122.9 c
123.1 d
190.6 e
162.3 f
130.1 a
0.0 b
125.5 c
125.5 d
186.3 e
162.9 f
    140.7 a
0.0 b
135.0 c
135.0 d
189.3 e
173.7 f
127.4 a
0.0 b
122.2 c
122.2 d
191.9 e
161.7 f
138.1 a
0.0 b
133.9 c
133.8 d
189.6 e
170.3 f
  127.4 a
0.0 b
122.2 c
122.2 d
191.9 e
161.7 f
mPW1PW91 193.1 a
0.0 b
188.3 c
187.8 d
193.1 e
200.6 f
133.5 a
0.0 b
128.2 c
129.1 d
215.5 e
178.7 f
133.7 a
0.0 b
128.4 c
129.3 d
215.7 e
178.8 f
132.6 a
0.0 b
126.7 c
126.9 d
219.8 e
178.1 f
141.8 a
0.0 b
136.7 c
136.9 d
184.9 e
169.9 f
142.6 a
0.0 b
137.3 c
137.6 d
185.0 e
170.6 f
140.2 a
0.0 b
135.5 c
135.6 d
186.6 e
168.6 f
134.5 a
0.0 b
129.2 c
129.5 d
190.0 e
165.9 f
133.8 a
0.0 b
128.6 c
129.0 d
189.1 e
164.6 f
135.6 a
0.0 b
131.1 c
131.4 d
184.8 e
165.0 f
    146.1 a
0.0 b
140.6 c
140.8 d
188.0 e
176.1 f
132.8 a
0.0 b
127.8 c
128.0 d
190.4 e
164.0 f
143.4 a
0.0 b
139.2 c
139.4 d
188.3 e
172.6 f
  132.8 a
0.0 b
127.8 c
128.0 d
190.4 e
164.0 f
M06-2X         123.4 a
0.0 b
120.9 c
121.4 d
179.5 e
148.8 f
                       
PBEPBE 188.1 a
0.0 b
182.4 c
182.2 d
191.4 e
205.0 f
129.2 a
0.0 b
122.9 c
123.9 d
209.3 e
179.0 f
129.2 a
0.0 b
122.9 c
123.9 d
209.3 e
179.0 f
125.4 a
0.0 b
118.7 c
119.0 d
213.8 e
176.4 f
135.0 a
0.0 b
129.1 c
129.4 d
182.1 e
169.4 f
135.9 a
0.0 b
129.8 c
130.2 d
182.2 e
170.1 f
132.6 a
0.0 b
127.0 c
127.2 d
183.3 e
166.8 f
127.0 a
0.0 b
120.8 c
121.1 d
186.7 e
163.8 f
126.8 a
0.0 b
120.6 c
121.3 d
185.9 e
163.0 f
129.9 a
0.0 b
124.7 c
125.2 d
182.0 e
164.9 f
125.7 a
0.0 b
120.1 c
120.6 d
185.3 e
161.2 f
  139.7 a
0.0 b
133.2 c
133.4 d
184.6 e
174.7 f
125.8 a
0.0 b
120.0 c
120.4 d
187.2 e
162.2 f
136.3 a
0.0 b
131.3 c
131.5 d
184.5 e
169.9 f
  125.8 a
0.0 b
120.0 c
120.4 d
187.2 e
162.2 f
PBEPBEultrafine         135.1 a
0.0 b
129.2 c
129.4 d
182.1 e
169.5 f
                       
PBE1PBE         145.5 a
0.0 b
140.3 c
140.7 d
182.2 e
170.9 f
                       
HSEh1PBE   133.7 a
0.0 b
128.1 c
129.2 d
215.2 e
178.6 f
    142.2 a
0.0 b
137.0 c
137.4 d
183.5 e
169.5 f
  140.6 a
0.0 b
135.7 c
136.1 d
185.1 e
168.1 f
            132.9 a
0.0 b
127.8 c
128.3 d
188.7 e
163.2 f
     
TPSSh         131.6 a
0.0 b
126.5 c
126.6 d
179.2 e
163.5 f
  130.1 a
0.0 b
125.3 c
125.4 d
180.7 e
162.0 f
    125.4 a
0.0 b
120.9 c
121.1 d
179.0 e
158.5 f
      123.1 a
0.0 b
118.1 c
118.3 d
184.9 e
157.9 f
     
wB97X-D     125.4 a
0.0 b
121.0 c
122.7 d
217.2 e
172.4 f
  135.4 a
0.0 b
131.8 c
132.8 d
186.7 e
166.8 f
      125.8 a
0.0 b
122.0 c
123.4 d
190.6 e
160.5 f
        125.0 a
0.0 b
121.3 c
122.5 d
191.5 e
159.9 f
  124.9 a
0.0 b
121.3 c
122.6 d
191.5 e
159.9 f
 
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 94.3 a
0.0 b
93.6 c
92.8 d
218.3 e
133.5 f
67.9 a
0.0 b
69.8 c
70.0 d
235.5 e
139.8 f
67.9 a
0.0 b
69.8 c
70.0 d
235.5 e
139.8 f
70.3 a
0.0 b
71.7 c
71.3 d
236.3 e
141.7 f
115.9 a
0.0 b
115.1 c
115.5 d
189.2 e
151.0 f
117.1 a
0.0 b
117.0 c
117.4 d
188.2 e
152.6 f
  113.9 a
0.0 b
113.0 c
113.9 d
189.0 e
149.3 f
113.2 a
0.0 b
113.1 c
114.0 d
186.5 e
148.3 f
115.8 a
0.0 b
115.4 c
117.2 d
184.1 e
148.3 f
  108.9 a
0.0 b
109.4 c
111.1 d
194.1 e
151.0 f
121.4 a
0.0 b
120.9 c
121.8 d
190.9 e
159.6 f
116.0 a
0.0 b
115.5 c
117.5 d
188.9 e
151.9 f
  116.4 a
0.0 b
118.5 d
189.2 e
152.6 f
NC
NC
MP2=FULL  
0.0 b
235.3 e

0.0 b
3703.9 e

0.0 b
236.1 e
116.2 a
0.0 b
115.5 c
115.9 d
188.7 e
150.6 f
117.3 a
0.0 b
117.3 c
117.7 d
187.7 e
152.0 f
115.8 a
0.0 b
117.1 c
117.8 d
188.8 e
114.8 a
0.0 b
114.0 c
115.0 d
188.3 e
114.1 a
0.0 b
114.1 c
114.9 d
185.6 e
147.9 f
     
0.0 b
190.7 e
117.1 a
0.0 b
118.6 d
186.7 e
151.1 f
     
MP3         125.6 a
0.0 b
123.8 c
123.5 d
194.7 e
163.6 f
                       
MP3=FULL         125.7 a
0.0 b
124.0 c
123.7 d
194.3 e
163.1 f
  124.1 a
0.0 b
124.5 c
124.1 d
194.6 e
163.3 f
                   
B2PLYP         115.5 a
0.0 b
112.6 c
112.5 d
198.1 e
159.5 f
                107.6 a
0.0 b
104.8 c
105.2 d
202.0 e
154.4 f
     
B2PLYP=FULLultrafine         118.0 a
0.0 b
114.4 c
113.9 d
203.8 e
161.5 f
                       
Configuration interaction CID         NC
NC
NC
NC
                       
CISD         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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   75.5 a
0.0 b
76.8 c
76.5 d
235.6 e
152.5 f

0.0 b
235.6 e
152.5 f

0.0 b
238.0 e
155.6 f

0.0 b
196.0 e
157.2 f

0.0 b
194.6 e
158.1 f

0.0 b
195.5 e

0.0 b
195.4 e
154.0 f
       
0.0 b
196.4 e
163.9 f
       
Coupled Cluster CCD  
0.0 b
234.5 e
152.7 f

0.0 b
234.5 e
152.7 f

0.0 b
236.3 e
155.9 f
117.9 a
0.0 b
116.8 c
116.4 d
194.1 e
157.7 f

0.0 b
192.8 e
159.0 f

0.0 b
194.0 e
158.0 f

0.0 b
194.1 e
154.5 f
       
0.0 b
195.0 e
164.4 f
       
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 cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 138.0 a
0.0 b
136.6 c
134.3 d
240.4 e
194.4 f
147.9 a
0.0 b
147.9 c
144.9 d
197.3 e
184.9 f
104.5 a
0.0 b
102.4 c
101.7 d
246.3 e
165.3 f
107.0 a
0.0 b
106.1 c
104.9 d
211.0 e
154.1 f
101.6 a
0.0 b
99.8 c
99.1 d
255.7 e
168.2 f
101.1 a
0.0 b
99.4 c
98.7 d
255.3 e
167.4 f
density functional B1B95 162.3 a
0.0 b
158.7 c
157.1 d
190.5 e
192.1 f
172.4 a
0.0 b
170.1 c
168.2 d
156.8 e
185.5 f
       
B3LYP 138.7 a
0.0 b
136.2 c
134.0 d
214.1 e
192.7 f
147.1 a
0.0 b
145.8 c
143.4 d
185.5 e
187.1 f
115.2 a
0.0 b
111.8 c
111.7 d
223.5 e
175.5 f
116.8 a
0.0 b
114.3 c
114.0 d
198.5 e
165.8 f
111.7 a
0.0 b
109.6 c
109.5 d
228.3 e
175.2 f
111.6 a
0.0 b
109.5 c
109.3 d
228.1 e
174.9 f
Moller Plesset perturbation MP2 95.6 a
0.0 b
101.8 c
99.6 d
217.5 e
158.9 f
142.2 a
0.0 b
145.8 c
144.3 d
172.3 e
170.8 f
77.0 a
0.0 b
81.2 c
81.6 d
221.7 e
143.1 f
117.2 a
0.0 b
119.8 c
121.0 d
182.9 e
154.1 f
68.3 a
0.0 b
72.0 c
72.7 d
231.0 e
139.0 f
67.8 a
0.0 b
71.7 c
72.4 d
230.8 e
138.5 f

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G*   128.3 a
0.0 b
128.2 c
128.6 d
191.4 e
164.7 f
111.9 a
0.0 b
116.9 c
284.7 d
196.9 e
151.7 f
    111.9 a
0.0 b
116.9 c
284.7 d
196.9 e
151.7 f
MP2FC// B3LYP/6-31G*   124.1 a
0.0 b
123.7 c
124.4 d
191.0 e
161.3 f
       
MP2FC// MP2FC/6-31G*
0.0 b
185.9 e
 
0.0 b
190.1 e
151.7 f
NC
NC
NC
115.5 a
0.0 b
191.0 e
152.8 f

0.0 b
190.1 e
151.7 f
MP4// HF/6-31G*   124.8 a
0.0 b
124.7 c
124.2 d
197.0 e
167.7 f
       
MP4// MP2/6-31G*
0.0 b
191.2 e
         
Coupled Cluster CCSD// HF/6-31G*   124.8 a
0.0 b
124.4 c
123.8 d
197.4 e
168.5 f
       
CCSD(T)// HF/6-31G*   -1797.0 a
0.0 b
-1797.1 c
-1797.5 d
-1725.3 e
-1750.5 f
       
CCSD(T)//B3LYP/6-31G(2df,p)     115.6 a
0.0 b
114.9 c
115.8 d
    115.6 a
0.0 b
114.9 c
115.8 d
CCSD// MP2FC/6-31G*
0.0 b
191.7 e
      113.9 a
0.0 b
196.6 e
156.8 f
 
CCSD(T)// MP2FC/6-31G*         114.2 a
0.0 b
196.6 e
160.2 f
 
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 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.