return to home page

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

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

Isomers of CHNO

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a HOCN 420053 cyanic acid   sketch of cyanic acid
b HCNO 506854 fulminic acid   sketch of fulminic acid
c HNCO 75138 Isocyanic acid 0.0 sketch of Isocyanic acid
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 104.9 a
284.4 b
0.0 c
PM3 68.8 a
193.1 b
0.0 c
PM6 88.8 a
185.7 b
0.0 c
MNDOd
0.0 c
composite G1 105.8 a
291.7 b
0.0 c
G2MP2 109.7 a
291.6 b
0.0 c
G2 108.7 a
293.7 b
0.0 c
G3 107.5 a
290.8 b
0.0 c
G3B3
0.0 c
G3MP2 107.1 a
291.8 b
0.0 c
CBS-Q 109.8 a
291.8 b
0.0 c
molecular mechanics MM3
0.0 c
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) cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF -19.8 a
289.4 b
0.0 c 		84.2 a
347.1 b
0.0 c 		84.2 a
347.1 b
0.0 c 		85.8 a
325.2 b
0.0 c 		105.8 a
343.8 b
0.0 c 		99.6 a
350.0 b
0.0 c
  b 		110.5 a
352.2 b
0.0 c 		101.8 a
355.4 b
0.0 c 		104.8 a
351.1 b
0.0 c 		105.7 a
351.5 b
0.0 c 		102.2 a
351.3 b
0.0 c 		103.5 a
350.1 b
0.0 c 		104.0 a
350.4 b
0.0 c 		103.0 a
351.3 b
0.0 c 		103.8 a
349.3 b
0.0 c 		103.5 a
350.1 b
0.0 c
density functional LSDA 87.1 a
224.6 b
0.0 c 		138.2 a
267.6 b
0.0 c 		138.2 a
267.6 b
0.0 c 		138.2 a
248.3 b
0.0 c 		136.0 a
248.2 b
0.0 c 		131.4 a
252.6 b
0.0 c 		129.1 a
254.6 b
0.0 c 		143.1 a
259.0 b
0.0 c 		134.8 a
262.5 b
0.0 c 		133.5 a
254.5 b
0.0 c 		  131.5 a
249.2 b
0.0 c 		132.4 a
257.9 b
0.0 c 		  129.7 a
257.7 b
0.0 c 		  132.4 a
257.9 b
0.0 c
BLYP 69.4 a
223.9 b
0.0 c 		120.7 a
262.0 b
0.0 c 		120.7 a
262.0 b
0.0 c 		122.9 a
245.1 b
0.0 c 		126.7 a
254.6 b
0.0 c 		122.1 a
259.2 b
0.0 c 		120.1 a
260.3 b
0.0 c 		131.9 a
263.8 b
0.0 c 		124.5 a
266.4 b
0.0 c 		124.1 a
261.5 b
0.0 c 		 
0.0 c
0.0 c 		 
0.0 c 		 
0.0 c
B1B95 54.0 a
247.5 b
0.0 c 		116.0 a
288.9 b
0.0 c 		116.0 a
288.9 b
0.0 c 		116.8 a
267.8 b
0.0 c 		112.1 a
265.3 b
0.0 c 		117.9 a
281.0 b
0.0 c 		116.4 a
280.5 b
0.0 c 		128.6 a
285.1 b
0.0 c 		120.4 a
287.9 b
0.0 c
0.0 c 		  118.6 a
279.4 b
0.0 c 		108.3 a
272.8 b
0.0 c 		 
0.0 c 		  108.3 a
272.8 b
0.0 c
B3LYP 53.5 a
245.3 b
0.0 c 		115.2 a
283.7 b
0.0 c 		115.2 a
283.7 b
0.0 c 		116.8 a
264.8 b
0.0 c 		122.7 a
276.1 b
0.0 c 		117.9 a
280.8 b
0.0 c 		116.3 a
280.6 b
0.0 c 		128.2 a
285.0 b
0.0 c 		120.3 a
287.5 b
0.0 c 		120.5 a
282.9 b
0.0 c
0.0 c 		117.8 a
277.7 b
0.0 c 		119.8 a
285.5 b
0.0 c 		  117.3 a
284.8 b
0.0 c 		119.7 a
285.1 b
0.0 c 		119.8 a
285.5 b
0.0 c
B3LYPultrafine         122.7 a
276.1 b
0.0 c 		                       
B3PW91 58.6 a
245.9 b
0.0 c 		119.3 a
287.6 b
0.0 c 		119.3 a
287.6 b
0.0 c 		119.8 a
266.6 b
0.0 c 		125.9 a
274.6 b
0.0 c 		120.9 a
279.5 b
0.0 c 		119.2 a
278.8 b
0.0 c 		131.9 a
283.8 b
0.0 c 		123.7 a
286.4 b
0.0 c 		123.1 a
281.3 b
0.0 c 		  121.7 a
277.6 b
0.0 c 		122.7 a
283.1 b
0.0 c 		 
0.0 c 		  122.7 a
283.1 b
0.0 c
mPW1PW91 54.3 a
251.0 b
0.0 c 		114.2 a
289.8 b
0.0 c 		117.5 a
293.0 b
0.0 c 		118.0 a
271.2 b
0.0 c 		122.0 a
276.0 b
0.0 c 		116.8 a
281.0 b
0.0 c 		115.4 a
280.3 b
0.0 c 		128.1 a
285.2 b
0.0 c 		122.6 a
290.9 b
0.0 c 		122.2 a
285.8 b
0.0 c 		  117.9 a
279.4 b
0.0 c 		118.9 a
284.3 b
0.0 c 		 
0.0 c 		  118.9 a
284.3 b
0.0 c
PBEPBE 77.0 a
225.5 b
0.0 c 		126.0 a
265.4 b
0.0 c 		126.0 a
265.5 b
0.0 c 		127.6 a
246.4 b
0.0 c 		131.2 a
251.4 b
0.0 c 		126.4 a
256.1 b
0.0 c 		124.3 a
256.8 b
0.0 c 		136.9 a
260.4 b
0.0 c 		128.9 a
263.4 b
0.0 c 		127.9 a
258.0 b
0.0 c
0.0 c 		126.8 a
253.0 b
0.0 c 		127.2 a
261.3 b
0.0 c 		 
0.0 c 		127.0 a
261.4 b
0.0 c 		127.2 a
261.3 b
0.0 c
PBEPBEultrafine        
0.0 c 		                       
Moller Plesset perturbation MP2FC -2.9 a
225.5 b
0.0 c 		88.4 a
283.7 b
0.0 c 		88.4 a
283.7 b
0.0 c 		87.2 a
261.9 b
0.0 c
  b 		101.0 a
277.4 b
0.0 c 		100.0 a
274.9 b
0.0 c 		113.1 a
276.4 b
0.0 c 		101.4 a
282.4 b
0.0 c 		106.7 a
278.4 b
0.0 c 		  101.0 a
275.8 b
0.0 c 		103.9 a
277.9 b
0.0 c 		  103.3 a
279.3 b
0.0 c 		  103.9 a
277.9 b
0.0 c
MP2FU NC
NC		   a
  b 		  a
  b 		87.3 a
261.8 b
0.0 c 		106.2 a
271.6 b
0.0 c 		101.7 a
277.5 b
0.0 c 		100.7 a
274.9 b
0.0 c 		113.5 a
276.3 b
0.0 c 		101.9 a
282.2 b
0.0 c 		NC
NC		   101.5 a
275.8 b
0.0 c 		105.9 a
275.6 b
0.0 c 		 
0.0 c 		  105.9 a
275.6 b
0.0 c
MP3        
0.0 c 		                       
MP4        
0.0 c 		                       
Configuration interaction CID   NC
NC		 NC
NC		 NC
NC		 NC
NC		     NC
NC		                  
CISD   81.8 a
302.4 b
0.0 c 		NC
NC		 NC
NC		 103.1 a
307.3 b
0.0 c 		    NC
NC		                  
Quadratic configuration interaction QCISD NC
NC		 79.6 a
281.3 b
0.0 c 		79.6 a
281.3 b
0.0 c 		79.9 a
261.4 b
0.0 c 		99.9 a
287.8 b
0.0 c 		95.4 a
293.8 b
0.0 c 		93.8 a
290.6 b
0.0 c 		107.2 a
295.7 b
0.0 c 		96.2 a
301.1 b
0.0 c 		NC
NC		   96.5 a
295.0 b
0.0 c 		98.9 a
298.4 b
0.0 c 		      98.9 a
298.4 b
0.0 c
QCISD(T)        
0.0 c 		                       
Coupled Cluster CCD NC
NC		 67.6 a
287.3 b
0.0 c 		67.6 a
287.4 b
0.0 c 		68.9 a
267.3 b
0.0 c 		93.0 a
293.7 b
0.0 c 		88.6 a
299.8 b
0.0 c 		87.9 a
296.6 b
0.0 c 		100.4 a
300.1 b
0.0 c 		NC
NC		 NC
NC		   89.5 a
299.1 b
0.0 c 		93.8 a
0.0 c 		      93.8 a
0.0 c
CCSD        
0.0 c 		                       
CCSD(T)        
279.9 b
0.0 c 		             
NC		      
NC
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 78.7 a
300.8 b
0.0 c 		104.4 a
343.0 b
0.0 c 		75.9 a
301.6 b
0.0 c 		100.8 a
341.7 b
0.0 c 		83.5 a
314.3 b
0.0 c 		83.8 a
314.7 b
0.0 c
density functional B1B95 114.1 a
258.4 b
0.0 c 		121.0 a
276.6 b
0.0 c 		       
B3LYP 107.4 a
252.6 b
0.0 c 		118.3 a
280.0 b
0.0 c 		105.0 a
252.6 b
0.0 c 		116.6 a
281.0 b
0.0 c 		113.8 a
258.2 b
0.0 c 		114.0 a
258.5 b
0.0 c
Moller Plesset perturbation MP2FC 78.3 a
250.0 b
0.0 c 		103.5 a
275.4 b
0.0 c 		75.7 a
249.9 b
0.0 c 		101.4 a
274.1 b
0.0 c 		82.5 a
255.0 b
0.0 c 		82.3 a
255.1 b
0.0 c
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* 113.3 a
291.3 b
0.0 c
0.0 c 		108.9 a
291.3 b
0.0 c
0.0 c
0.0 c 		108.9 a
291.3 b
0.0 c
MP2FC// B3LYP/6-31G* 109.0 a
283.5 b
0.0 c 		103.3 a
285.1 b
0.0 c 		104.6 a
283.6 b
0.0 c
0.0 c
0.0 c 		104.6 a
283.6 b
0.0 c
MP2FC// MP2FC/6-31G*
0.0 c
0.0 c 		103.3 a
278.5 b
0.0 c 		102.4 a
279.5 b
0.0 c 		  103.3 a
278.5 b
0.0 c
MP4// HF/6-31G* 114.7 a
285.7 b
0.0 c
0.0 c 		22.7 a
198.1 b
0.0 c 		    22.7 a
198.1 b
0.0 c
MP4// B3LYP/6-31G*   107.5 a
281.3 b
0.0 c 		107.8 a
279.1 b
0.0 c 		    107.8 a
279.1 b
0.0 c
MP4// MP2/6-31G*
0.0 c 		  106.9 a
272.8 b
0.0 c 		    106.9 a
272.8 b
0.0 c
Coupled Cluster CCSD// HF/6-31G*
0.0 c
0.0 c
0.0 c
0.0 c
0.0 c
0.0 c
CCSD(T)// HF/6-31G*
0.0 c
0.0 c
0.0 c
0.0 c
0.0 c
0.0 c
CCSD// B3LYP/6-31G* 99.4 a
301.3 b
0.0 c
0.0 c
0.0 c 		   
0.0 c
CCSD(T)// B3LYP/6-31G* 104.1 a
290.9 b
0.0 c
0.0 c
0.0 c 		   
0.0 c
CCSD(T)//B3LYP/6-31G(2df,p)     100.4 a
290.2 b
0.0 c 		    100.4 a
290.2 b
0.0 c
CCSD// MP2FC/6-31G*
0.0 c
0.0 c
0.0 c 		93.2 a
303.0 b
0.0 c 		 
0.0 c
CCSD(T)// MP2FC/6-31G*
0.0 c
0.0 c
0.0 c 		97.3 a
289.6 b
0.0 c 		 
0.0 c
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.