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: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers

Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)

Isomers of C5H6

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C5H6 35634107 Propellane   sketch of Propellane
b C5H6 542927 1,3-Cyclopentadiene 0.0 sketch of 1,3-Cyclopentadiene
c C5H6 1574409 3-Penten-1-yne, (Z)- 123.9 sketch of 3-Penten-1-yne, (Z)-
d C5H6 78808 1-Buten-3-yne, 2-methyl- 124.3 sketch of 1-Buten-3-yne, 2-methyl-
e C5H6 2004695 3-Penten-1-yne, (E)- 124.7 sketch of 3-Penten-1-yne, (E)-
f C5H6 6746947 Cyclopropylacetylene 157.7 sketch of Cyclopropylacetylene
g C5H6 5164352 Bicyclo[2.1.0]pent-2-ene 198.7 sketch of Bicyclo[2.1.0]pent-2-ene
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
-6.6 c
4.0 d
-9.2 e
53.6 f
161.0 g
PM3
0.0 b
-139.5 c
-136.5 d
-142.1 e
-87.8 f
-17.8 g
MNDOd
0.0 b
99.3 c
109.1 d
97.4 e
139.4 f
191.5 g
composite G1 234.3 a
0.0 b
156.2 f
195.2 g
G2MP2 219.5 a
0.0 b
154.6 f
189.2 g
G2 221.1 a
0.0 b
155.4 f
189.5 g
G3 231.8 a
0.0 b
108.3 c
107.5 d
108.9 e
156.0 f
194.4 g
G3B3 232.7 a
0.0 b
107.9 c
107.2 d
108.7 e
155.1 f
193.4 g
G3MP2
0.0 b
109.7 c
109.4 d
110.9 e
159.7 f
196.2 g
G4 225.1 a
0.0 b
109.6 c
108.9 d
110.4 e
124.2 f
190.7 g
CBS-Q 223.9 a
0.0 b
-164.7 c
-155.8 d
-158.1 e
150.9 f
-67.9 g
Group additivity gaw
256.0 c
256.0 e
molecular mechanics MM3
0.0 b
286.1 c
286.8 d
284.3 e
189.4 f
405.2 g

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 daug-cc-pVTZ
hartree fock HF 308.2 a
0.0 b
164.2 c
167.1 d
163.0 e
166.8 f
207.5 g
376.1 a
0.0 b
93.9 c
96.5 d
93.4 e
158.8 f
247.9 g
376.1 a
0.0 b
93.9 c
96.5 d
93.4 e
158.8 f
247.9 g
392.4 a
0.0 b
99.4 c
103.0 d
98.8 e
165.4 f
253.7 g
266.1 a
0.0 b
110.2 c
112.8 d
109.2 e
154.8 f
210.7 g
267.7 a
0.0 b
110.8 c
113.4 d
109.9 e
155.2 f
210.4 g
270.7 a
0.0 b
109.4 c
111.3 d
108.3 e
155.4 f
213.7 g
266.9 a
0.0 b
104.3 c
106.5 d
103.2 e
153.1 f
215.0 g
268.6 a
0.0 b
103.1 c
105.2 d
102.1 e
151.1 f
213.9 g
262.6 a
0.0 b
103.7 c
105.6 d
102.8 e
149.7 f
208.4 g
268.0 a
0.0 b
101.5 c
103.2 d
100.6 e
149.9 f
212.7 g
276.8 a
0.0 b
100.0 c
101.7 d
99.0 e
150.0 f
217.9 g
267.3 a
0.0 b
112.4 c
114.7 d
111.2 e
161.1 f
214.1 g
271.2 a
0.0 b
101.9 c
103.8 d
100.8 e
151.2 f
214.7 g
264.8 a
0.0 b
112.8 c
114.3 d
111.7 e
160.6 f
214.0 g
271.1 a
0.0 b
101.9 c
103.8 d
101.0 e
151.5 f
215.0 g

0.0 b
101.9 c
103.8 d
100.8 e
151.2 f
214.7 g
271.2 a
0.0 b
101.8 c
103.8 d
151.5 f
215.0 g
density functional LSDA 257.0 a
0.0 b
221.7 c
223.5 e
227.8 f
187.6 g
286.5 a
0.0 b
154.1 c
157.8 e
198.9 f
210.9 g
286.5 a
0.0 b
154.1 c
157.8 e
198.9 f
210.9 g
300.1 a
0.0 b
155.6 c
158.0 e
199.6 f
212.3 g
208.9 a
0.0 b
166.9 c
169.5 e
193.0 f
178.7 g
211.3 a
0.0 b
167.5 c
170.2 e
193.8 f
179.1 g
211.7 a
0.0 b
165.0 c
167.3 e
190.1 f
179.9 g
219.1 a
0.0 b
156.9 c
159.5 e
185.5 f
184.5 g
221.6 a
0.0 b
156.3 c
159.3 e
184.5 f
183.6 g
212.3 a
0.0 b
162.9 c
166.0 e
188.8 f
179.0 g
NC NC 215.2 a
0.0 b
171.0 c
173.7 e
198.3 f
181.3 g
222.9 a
0.0 b
157.4 c
160.3 e
185.1 f
184.8 g
216.5 a
0.0 b
170.5 c
173.0 e
194.5 f
181.6 g
NC
0.0 b
157.4 c
160.3 e
185.1 f
184.8 g
 
BLYP 261.3 a
0.0 b
161.9 c
166.7 d
161.5 e
198.0 f
202.4 g
299.2 a
0.0 b
97.5 c
103.0 d
97.6 e
170.8 f
225.1 g
299.2 a
0.0 b
97.5 c
103.0 d
97.6 e
170.8 f
225.1 g
319.3 a
0.0 b
95.4 c
101.0 d
95.2 e
169.9 f
228.8 g
243.9 a
0.0 b
105.4 c
110.2 d
105.2 e
164.5 f
200.3 g
246.2 a
0.0 b
106.2 c
111.2 d
106.0 e
165.3 f
200.5 g
247.4 a
0.0 b
102.4 c
106.9 d
101.9 e
161.2 f
201.8 g
253.7 a
0.0 b
93.9 c
99.0 d
93.5 e
156.0 f
205.7 g
256.1 a
0.0 b
93.8 c
98.9 d
93.6 e
155.0 f
204.9 g
248.2 a
0.0 b
98.9 c
103.1 d
98.9 e
158.3 f
201.0 g
NC NC 250.6 a
0.0 b
108.9 c
114.2 d
108.5 e
168.9 f
203.5 g
259.4 a
0.0 b
153.9 f
250.6 a
0.0 b
106.8 c
110.4 d
106.2 e
163.2 f
202.7 g
NC
0.0 b
153.9 f
 
B1B95 248.4 a
0.0 b
187.4 c
192.5 d
187.3 e
196.4 f
183.9 g
290.9 a
0.0 b
125.9 c
131.7 d
127.8 e
174.3 f
207.2 g
290.9 a
0.0 b
125.9 c
131.7 d
127.8 e
174.4 f
207.2 g
308.9 a
0.0 b
125.9 c
132.0 d
126.5 e
174.0 f
210.5 g
201.5 a
0.0 b
137.5 c
142.9 d
138.2 e
166.0 f
175.5 g
229.8 a
0.0 b
136.7 c
142.3 d
137.5 e
166.3 f
175.5 g
209.5 a
0.0 b
134.4 c
139.4 d
135.0 e
163.8 f
177.0 g
237.1 a
0.0 b
154.1 c
159.5 d
154.8 e
186.7 f
205.6 g
214.0 a
0.0 b
128.2 c
133.5 d
129.1 e
160.1 f
179.2 g
205.5 a
0.0 b
131.5 c
136.1 d
132.2 e
160.8 f
174.5 g
NC NC 209.2 a
0.0 b
140.2 c
146.1 d
141.0 e
171.5 f
178.0 g
211.1 a
0.0 b
130.0 c
134.9 d
130.7 e
160.5 f
180.4 g
204.7 a
0.0 b
140.7 c
144.9 d
141.3 e
168.5 f
178.0 g
210.9 a
0.0 b
134.9 d
130.9 e
160.6 f
180.4 g

0.0 b
130.0 c
134.9 d
130.7 e
160.5 f
180.4 g
 
B3LYP 272.4 a
0.0 b
173.1 c
177.6 d
172.8 e
197.3 f
201.9 g
314.2 a
0.0 b
107.6 c
112.6 d
107.9 e
173.1 f
227.7 g
314.2 a
0.0 b
107.6 c
112.6 d
107.9 e
173.1 f
227.7 g
332.2 a
0.0 b
107.4 c
112.7 d
107.4 e
173.8 f
231.4 g
243.8 a
0.0 b
117.7 c
122.1 d
117.7 e
167.1 f
199.4 g
246.1 a
0.0 b
118.5 c
123.1 d
118.5 e
167.9 f
199.6 g
247.6 a
0.0 b
115.5 c
119.5 d
115.3 e
165.0 f
201.3 g
252.8 a
0.0 b
107.2 c
111.8 d
107.1 e
160.2 f
205.2 g
255.1 a
0.0 b
106.9 c
111.4 d
106.9 e
159.0 f
204.3 g
247.2 a
0.0 b
110.7 c
114.5 d
110.9 e
160.9 f
199.9 g
255.5 a
0.0 b
106.1 c
110.2 d
106.2 e
157.8 f
204.3 g
262.1 a
0.0 b
105.6 c
109.9 d
105.5 e
159.2 f
208.1 g
249.8 a
0.0 b
121.0 c
125.9 d
121.0 e
172.2 f
202.8 g
257.9 a
0.0 b
105.8 c
110.1 d
105.7 e
158.3 f
205.7 g
250.3 a
0.0 b
122.7 d
119.2 e
168.0 f
203.0 g
258.0 a
0.0 b
106.2 c
110.4 d
106.2 e
158.8 f
206.0 g

0.0 b
105.8 c
110.1 d
105.7 e
158.3 f
205.7 g
 
B3LYPultrafine   NC     243.8 a
0.0 b
117.7 c
122.2 d
117.7 e
167.2 f
199.5 g
NC 247.5 a
0.0 b
NC     NC NC NC 257.9 a
0.0 b
NC 257.9 a
0.0 b
106.2 c
110.5 d
106.2 e
158.8 f
206.0 g
   
B3PW91 259.9 a
0.0 b
187.6 c
192.4 d
187.1 e
201.6 f
193.7 g
296.9 a
0.0 b
126.9 c
132.3 d
127.7 e
178.8 f
216.2 g
296.9 a
0.0 b
126.9 c
132.3 d
127.7 e
178.8 f
216.2 g
315.4 a
0.0 b
125.2 c
131.1 d
125.3 e
178.0 f
220.0 g
221.2 a
0.0 b
135.6 c
140.7 d
135.7 e
170.4 f
186.1 g
223.5 a
0.0 b
136.2 c
141.5 d
136.5 e
171.0 f
186.2 g
225.0 a
0.0 b
134.4 c
139.2 d
134.5 e
169.0 f
187.7 g
228.6 a
0.0 b
128.0 c
133.3 d
128.2 e
166.0 f
191.4 g
231.1 a
0.0 b
127.4 c
132.7 d
127.9 e
164.9 f
190.5 g
223.8 a
0.0 b
130.1 c
134.6 d
130.4 e
165.6 f
186.2 g
NC NC 226.9 a
0.0 b
139.5 c
145.1 d
139.7 e
176.3 f
189.2 g
233.4 a
0.0 b
126.8 c
131.8 d
127.0 e
164.3 f
191.8 g
226.4 a
0.0 b
138.6 c
142.7 d
138.7 e
173.2 f
189.4 g
NC
0.0 b
126.8 c
131.8 d
127.0 e
164.3 f
191.8 g
 
mPW1PW91 259.8 a
0.0 b
193.0 c
197.8 d
192.7 e
203.1 f
192.8 g
293.2 a
0.0 b
132.5 c
137.9 d
133.7 e
181.1 f
215.5 g
297.5 a
0.0 b
132.3 c
137.7 d
133.5 e
181.0 f
215.5 g
316.2 a
0.0 b
130.7 c
136.5 d
131.1 e
180.4 f
219.6 g
214.4 a
0.0 b
141.2 c
146.3 d
141.7 e
172.6 f
184.8 g
216.7 a
0.0 b
141.8 c
147.1 d
142.4 e
173.2 f
184.8 g
218.6 a
0.0 b
139.9 c
144.6 d
140.3 e
171.2 f
186.4 g
221.3 a
0.0 b
133.8 c
139.0 d
134.3 e
168.6 f
189.9 g
228.0 a
0.0 b
133.0 c
138.1 d
133.8 e
167.2 f
189.0 g
220.8 a
0.0 b
135.6 c
140.1 d
136.2 e
167.7 f
184.7 g
NC NC 219.9 a
0.0 b
145.0 c
150.5 d
145.5 e
178.7 f
187.9 g
230.2 a
0.0 b
132.3 c
137.2 d
132.8 e
166.6 f
190.3 g
223.3 a
0.0 b
144.0 c
148.0 d
144.3 e
175.4 f
188.1 g
NC
0.0 b
132.3 c
137.2 d
132.8 e
166.6 f
190.3 g
 
M06-2X NC NC 296.4 a
0.0 b
117.0 c
119.3 d
118.1 e
162.8 f
214.8 g
NC 196.2 a
0.0 b
125.1 c
127.9 d
126.2 e
151.3 f
179.3 g
NC NC NC NC NC   NC NC NC NC NC    
PBEPBE 245.5 a
0.0 b
187.2 c
193.0 d
187.3 e
207.7 f
191.2 g
274.3 a
0.0 b
127.4 c
133.7 d
128.7 e
181.6 f
209.3 g
274.3 a
0.0 b
127.4 c
133.7 d
128.6 e
181.6 f
209.3 g
295.6 a
0.0 b
123.3 c
130.0 d
123.9 e
179.1 f
213.8 g
211.3 a
0.0 b
133.8 c
139.8 d
134.4 e
172.3 f
182.0 g
213.8 a
0.0 b
134.4 c
140.6 d
135.1 e
173.0 f
182.1 g
215.3 a
0.0 b
131.7 c
137.2 d
132.1 e
169.6 f
183.2 g
219.1 a
0.0 b
125.6 c
131.8 d
126.2 e
166.7 f
186.6 g
221.7 a
0.0 b
125.3 c
131.4 d
126.1 e
165.8 f
185.8 g
214.0 a
0.0 b
129.4 c
134.7 d
130.2 e
167.8 f
181.9 g
220.9 a
0.0 b
NC 217.5 a
0.0 b
137.7 c
144.2 d
138.3 e
177.5 f
184.6 g
224.0 a
0.0 b
124.7 c
130.4 d
125.3 e
165.0 f
187.1 g
217.0 a
0.0 b
136.3 c
141.1 d
136.7 e
173.0 f
184.3 g
NC
0.0 b
124.7 c
130.4 d
125.3 e
165.0 f
187.1 g
 
PBEPBEultrafine   NC     211.4 a
0.0 b
133.8 c
139.9 d
134.4 e
172.4 f
182.0 g
NC NC NC     NC NC NC NC NC NC    
PBE1PBE NC NC NC NC 213.0 a
0.0 b
144.8 c
150.0 d
145.5 e
173.6 f
182.0 g
NC NC NC NC NC NC NC NC NC NC NC    
HSEh1PBE NC 295.2 a
0.0 b
132.4 c
138.0 d
133.9 e
181.0 f
215.1 g
NC NC 214.2 a
0.0 b
141.5 c
146.7 d
142.2 e
172.1 f
183.3 g
NC 218.2 a
0.0 b
140.2 c
144.9 d
140.8 e
170.7 f
185.0 g
NC NC NC NC NC NC 225.4 a
0.0 b
132.3 c
137.3 d
133.1 e
165.8 f
188.6 g
NC NC    
TPSSh NC NC NC NC 202.1 a
0.0 b
131.1 c
136.2 d
131.5 e
166.2 f
179.0 g
NC 206.5 a
0.0 b
129.9 c
134.6 d
130.2 e
164.7 f
180.6 g
NC NC 204.8 a
0.0 b
125.5 c
130.1 d
126.0 e
161.3 f
178.9 g
NC NC NC 214.6 a
0.0 b
122.7 c
127.6 d
123.1 e
160.6 f
184.8 g
NC NC    
wB97X-D NC NC 310.7 a
0.0 b
125.3 c
129.7 d
127.3 e
174.8 f
217.1 g
NC 230.7 a
0.0 b
136.2 c
139.9 d
137.6 e
169.4 f
186.4 g
NC 233.8 a
0.0 b
134.6 c
137.8 d
135.8 e
168.0 f
188.3 g
NC 239.5 a
0.0 b
126.4 c
130.2 d
128.1 e
163.1 f
190.4 g
NC NC 245.3 a
0.0 b
125.0 c
128.7 d
126.5 e
162.5 f
193.9 g
239.1 a
0.0 b
134.6 c
137.8 d
135.8 e
168.0 f
188.3 g
240.9 a
0.0 b
125.7 c
129.3 d
127.2 e
162.5 f
191.3 g
NC 240.3 a
0.0 b
125.8 c
129.3 d
127.3 e
162.5 f
191.3 g
   
B97D3 NC 298.2 a
0.0 b
109.6 c
114.6 d
111.7 e
179.3 f
226.2 g
NC NC 229.5 a
0.0 b
116.3 c
120.9 d
118.0 e
168.2 f
196.9 g
NC 234.2 a
0.0 b
114.7 c
118.9 d
116.2 e
166.2 f
198.4 g
NC 239.2 a
0.0 b
108.5 c
113.3 d
110.3 e
162.3 f
201.1 g
NC 239.5 a
0.0 b
106.8 c
111.1 d
108.6 e
159.7 f
200.6 g
247.8 a
0.0 b
106.2 c
110.9 d
107.9 e
162.1 f
205.4 g
NC 242.6 a
0.0 b
106.1 c
110.6 d
107.7 e
160.1 f
202.3 g
NC 242.4 a
0.0 b
106.5 c
111.0 d
108.2 e
160.4 f
202.5 g
   
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 257.0 a
0.0 b
98.4 c
99.1 d
97.9 e
136.0 f
218.0 g
288.2 a
0.0 b
74.9 c
72.5 d
75.3 e
142.6 f
235.4 g
288.2 a
0.0 b
74.9 c
72.5 d
75.3 e
142.6 f
235.4 g
308.5 a
0.0 b
75.6 c
75.2 d
75.1 e
144.7 f
236.1 g
201.0 a
0.0 b
120.3 c
120.8 d
120.8 e
154.0 f
188.9 g
200.0 a
0.0 b
122.0 c
121.9 d
122.6 e
155.4 f
187.9 g
  a 198.6 a
0.0 b
118.1 c
118.7 d
119.2 e
152.1 f
188.8 g
196.4 a
0.0 b
117.8 c
117.7 d
118.8 e
150.7 f
186.2 g
192.5 a
0.0 b
120.1 c
120.5 d
122.3 e
151.2 f
183.9 g
NC 212.6 a
0.0 b
153.1 f
193.5 g
200.2 a
0.0 b
125.6 c
126.0 d
126.8 e
162.4 f
190.7 g
200.4 a
0.0 b
120.2 c
120.6 d
122.4 e
154.6 f
188.7 g
NC 199.9 a
0.0 b
121.0 d
123.4 e
155.4 f
189.1 g

NC
NC
 
MP2=FULL NC 288.4 a
0.0 b
235.3 g
3756.8 a
0.0 b
3703.7 g
308.4 a
0.0 b
235.9 g
200.6 a
0.0 b
120.6 c
121.0 d
121.2 e
153.6 f
188.4 g
199.5 a
0.0 b
122.2 c
122.0 d
122.8 e
154.8 f
187.4 g
201.8 a
0.0 b
122.2 c
120.7 d
122.9 e
188.4 g
198.0 a
0.0 b
119.0 c
119.6 d
120.2 e
188.0 g
195.7 a
0.0 b
118.7 c
118.5 d
119.7 e
150.3 f
185.3 g
NC NC NC 200.6 a
0.0 b
190.6 g
199.2 a
0.0 b
121.5 d
123.4 e
153.8 f
186.6 g
NC NC    
MP3         232.1 a
0.0 b
128.7 c
130.3 d
128.7 e
166.4 f
194.4 g
    a       NC NC NC NC        
MP3=FULL   NC NC NC 231.8 a
0.0 b
128.9 c
130.4 d
128.8 e
165.9 f
194.0 g
NC 233.2 a
0.0 b
129.4 c
128.8 d
129.1 e
165.8 f
194.3 g
NC NC NC NC NC NC NC NC      
MP4   NC     NC       NC   NC NC NC NC NC      
MP4=FULL   NC     NC       NC   NC   NC NC NC      
B2PLYP NC NC NC NC 231.5 a
0.0 b
117.3 c
120.1 d
117.5 e
162.3 f
197.9 g
NC NC NC NC NC NC NC NC 240.6 a
0.0 b
109.4 c
112.1 d
110.1 e
157.1 f
201.9 g
NC NC    
B2PLYP=FULL NC NC NC NC NC NC NC NC NC NC NC NC NC NC NC NC    
Configuration interaction CID   NC NC NC NC
NC
NC
NC
NC
    NC     NC              
CISD   NC NC NC 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 cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   325.1 a
0.0 b
81.7 c
80.0 d
81.6 e
155.2 f
235.5 g
325.1 a
0.0 b
155.2 f
235.6 g
345.1 a
0.0 b
158.5 f
237.8 g
234.2 a
0.0 b
160.2 f
195.7 g
232.7 a
0.0 b
160.9 f
194.3 g
234.2 a
0.0 b
195.2 g
230.6 a
0.0 b
156.8 f
195.2 g
227.7 a
0.0 b
NC NC NC 231.8 a
0.0 b
166.7 f
196.2 g
NC NC      
QCISD(T)         NC     NC       NC NC NC NC      
QCISD(T)=FULL         NC   NC       NC   NC          
Coupled Cluster CCD   328.4 a
0.0 b
155.4 f
234.4 g
328.4 a
0.0 b
155.4 f
234.4 g
346.8 a
0.0 b
158.7 f
236.0 g
233.0 a
0.0 b
121.8 c
122.7 d
121.6 e
160.6 f
193.8 g
231.5 a
0.0 b
161.7 f
192.5 g
233.1 a
0.0 b
160.7 f
193.7 g
230.1 a
0.0 b
157.2 f
193.9 g
NC NC NC NC 231.3 a
0.0 b
167.1 f
194.9 g
NC NC      
CCSD         NC         NC NC NC NC NC NC      
CCSD=FULL         NC         NC NC NC NC   NC      
CCSD(T)           NC NC NC NC     NC NC NC        
CCSD(T)=FULL         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 cc-pV(T+d)Z 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 360.5 a
0.0 b
141.2 c
142.3 d
139.0 e
197.0 f
240.3 g
230.1 a
0.0 b
152.4 c
152.2 d
149.5 e
187.5 f
197.1 g
370.4 a
0.0 b
106.4 c
108.3 d
105.9 e
167.4 f
246.2 g
257.5 a
0.0 b
110.1 c
110.8 d
109.1 e
156.2 f
210.9 g
396.5 a
0.0 b
104.2 c
105.7 d
103.7 e
170.6 f
255.6 g
395.5 a
0.0 b
103.7 c
105.2 d
103.3 e
169.7 f
255.3 g
    272.1 a
0.0 b
101.6 c
103.6 d
100.6 e
151.2 f
215.2 g
density functional B1B95
0.0 b
163.2 c
166.8 d
161.8 e
194.8 f
190.5 g

0.0 b
174.6 c
176.8 d
172.9 e
188.2 f
156.6 g
             
B3LYP 299.3 a
0.0 b
140.9 c
143.3 d
138.8 e
195.6 f
214.2 g
211.3 a
0.0 b
150.5 c
151.7 d
148.1 e
190.0 f
185.4 g
314.1 a
0.0 b
115.9 c
119.3 d
116.0 e
177.8 f
223.6 g
236.1 a
0.0 b
118.4 c
120.8 d
118.3 e
168.1 f
198.5 g
332.1 a
0.0 b
114.3 c
116.2 d
114.3 e
178.0 f
228.4 g
331.2 a
0.0 b
114.1 c
116.0 d
114.1 e
177.7 f
228.2 g
    258.1 a
0.0 b
106.9 c
111.2 d
106.9 e
159.1 f
205.9 g
PBEPBE                 223.8 a
0.0 b
125.6 c
131.2 d
126.2 e
165.5 f
187.1 g
wB97X-D -82929.6 a -83146.5 a -82953.4 a -83173.6 a NC NC      
Moller Plesset perturbation MP2 268.3 a
0.0 b
107.0 c
100.4 d
104.7 e
161.9 f
217.4 g
162.6 a
0.0 b
150.6 c
146.9 d
149.2 e
173.7 f
172.1 g
279.4 a
0.0 b
86.4 c
81.3 d
86.5 e
145.0 f
221.1 g
186.5 a
0.0 b
124.2 c
121.4 d
125.4 e
156.3 f
182.5 g
302.6 a
0.0 b
76.7 c
72.9 d
77.7 e
141.5 f
230.8 g
300.9 a
0.0 b
76.3 c
72.3 d
77.3 e
141.1 f
230.5 g
    200.3 a
0.0 b
121.2 c
121.6 d
123.6 e
154.8 f
188.5 g

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G*  
0.0 b
132.4 c
132.3 d
133.1 e
167.0 f
191.2 g

0.0 b
121.1 c
115.9 d
289.3 e
153.9 f
196.6 g
 
0.0 b
121.1 c
115.9 d
289.3 e
153.9 f
196.6 g
MP2FC// B3LYP/6-31G*  
0.0 b
128.2 c
128.6 d
129.2 e
164.0 f
190.9 g
     
MP2FC// MP2FC/6-31G*
0.0 b
185.6 g

0.0 b

0.0 b
119.7 c
154.7 f
189.8 g

  c
  d
  e
  f
  g

0.0 b
119.7 c
154.7 f
189.8 g
MP4// HF/6-31G*  
0.0 b
128.9 c
128.8 d
128.7 e
170.0 f
196.8 g
     
MP4// MP2/6-31G*
0.0 b
190.9 g
       
Coupled Cluster CCSD// HF/6-31G*  
0.0 b
128.6 c
128.9 d
128.3 e
170.8 f
197.2 g

NC
 
NC
CCSD(T)// HF/6-31G*  
  c
  d
  e
  f
  g

NC
 
NC
CCSD(T)//B3LYP/6-31G(2df,p)    
0.0 b
119.4 c
120.1 d
120.6 e
 
0.0 b
119.4 c
120.1 d
120.6 e
CCSD// MP2FC/6-31G*
0.0 b
191.4 g

0.0 b

0.0 b
117.7 c
 
0.0 b
117.7 c
CCSD(T)// MP2FC/6-31G*
  g

0.0 b

0.0 b
 
0.0 b
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.