National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.G.9.b.

Bond length differences between fine and ultrafine grids using B3LYP/6-31G*

Sorted by bond length difference.
Bond length differences whose absolute value is greater than 1 Ångstrom are shown.
Species Name Method/Basis Atom1 Atom2 Bond Length (Ångstrom)
Fine Grid Ultrafine Grid Difference
N2O5 Dinitrogen pentoxide B3LYP/aug-cc-pVTZ 2 6 1.1883 3.0540 -1.8657
Ar2 Argon dimer B3LYP/TZVP 1 2 4.3659 6.1866 -1.8206
C2H8N2 Ethylenediamine B3LYP/6-31G* 3 8 1.0199 2.8006 -1.7808
C2H8N2 Ethylenediamine B3LYP/6-31G* 4 5 1.0199 2.8006 -1.7808
C2H8N2 Ethylenediamine B3LYP/6-31G* 3 7 1.0199 2.8006 -1.7808
C2H8N2 Ethylenediamine B3LYP/6-31G* 4 6 1.0199 2.8006 -1.7808
C2H8N2 Ethylenediamine B3LYP/6-31G* 1 12 1.0992 2.7567 -1.6575
C2H8N2 Ethylenediamine B3LYP/6-31G* 1 11 1.0992 2.7567 -1.6575
C2H8N2 Ethylenediamine B3LYP/6-31G* 2 10 1.0992 2.7567 -1.6575
C2H8N2 Ethylenediamine B3LYP/6-31G* 2 9 1.0992 2.7567 -1.6575
HClO3 Chloric Acid B3LYP/6-31G* 2 5 0.9827 2.5713 -1.5886
C6H12 Cyclohexane B3LYP/6-31G* 2 5 1.5371 3.0568 -1.5196
HClO3 Chloric Acid B3LYP/aug-cc-pVTZ 2 5 0.9733 2.4848 -1.5116
Ar2 Argon dimer B3LYP/cc-pVTZ 1 2 4.3418 5.7399 -1.3981
N2O5 Dinitrogen pentoxide B3LYP/aug-cc-pVTZ 2 6 1.6574 3.0540 -1.3966
N2O5 Dinitrogen pentoxide B3LYP/aug-cc-pVTZ 3 5 1.1881 2.5724 -1.3843
FO2 Dioxygen monofluoride B3LYP/aug-cc-pVTZ 2 3 1.6177 2.9989 -1.3812
NaCN Sodium Cyanide B3LYP/aug-cc-pVDZ 2 3 2.1155 3.4195 -1.3040
NaCN Sodium Cyanide B3LYP/cc-pVDZ 2 3 2.1028 3.4028 -1.3000
NaCN Sodium Cyanide B3LYP/6-31G* 2 3 2.0979 3.3960 -1.2982
NaCN Sodium Cyanide B3LYP/6-31G** 2 3 2.0979 3.3960 -1.2982
NaCN Sodium Cyanide B3LYP/6-311G* 2 3 2.1080 3.4011 -1.2930
NaCN Sodium Cyanide B3LYP/3-21G 2 3 2.0512 3.3439 -1.2927
NaCN Sodium Cyanide B3LYP/6-31+G** 2 3 2.1157 3.4078 -1.2920
NaCN Sodium Cyanide B3LYP/cc-pCVTZ 2 3 2.1068 3.3969 -1.2901
NaCN Sodium Cyanide B3LYP/cc-pVTZ 2 3 2.1139 3.4029 -1.2890
NaCN Sodium Cyanide B3LYP/aug-cc-pVTZ 2 3 2.1155 3.4023 -1.2867
NaCN Sodium Cyanide B3LYP/TZVP 2 3 2.1181 3.4028 -1.2847
C6H12 Cyclohexane B3LYP/6-31G* 3 6 1.5371 2.7937 -1.2565
NaCN Sodium Cyanide B3LYP/3-21G 2 3 2.1189 3.3439 -1.2250
NaCN Sodium Cyanide B3LYP/6-31+G** 2 3 2.2090 3.4078 -1.1987
NaCN Sodium Cyanide B3LYP/cc-pVDZ 2 3 2.2060 3.4028 -1.1968
NaCN Sodium Cyanide B3LYP/aug-cc-pVDZ 2 3 2.2268 3.4195 -1.1928
NaCN Sodium Cyanide B3LYP/6-31G* 2 3 2.2044 3.3960 -1.1917
NaCN Sodium Cyanide B3LYP/6-31G** 2 3 2.2044 3.3960 -1.1917
NaCN Sodium Cyanide B3LYP/6-311G* 2 3 2.2174 3.4011 -1.1837
NaCN Sodium Cyanide B3LYP/aug-cc-pVTZ 2 3 2.2265 3.4023 -1.1758
NaCN Sodium Cyanide B3LYP/TZVP 2 3 2.2281 3.4028 -1.1747
NaCN Sodium Cyanide B3LYP/cc-pVTZ 2 3 2.2292 3.4029 -1.1737
Ar2 Argon dimer B3LYP/cc-pVDZ 1 2 4.1903 5.3604 -1.1701
NaCN Sodium Cyanide B3LYP/3-21G 1 3 2.1679 3.2382 -1.0703
NaCN Sodium Cyanide B3LYP/6-31+G** 1 3 2.2347 3.2991 -1.0644
NaCN Sodium Cyanide B3LYP/cc-pVDZ 1 3 2.2301 3.2877 -1.0576
NaCN Sodium Cyanide B3LYP/6-31G* 1 3 2.2246 3.2804 -1.0559
NaCN Sodium Cyanide B3LYP/6-31G** 1 3 2.2246 3.2804 -1.0559
NaCN Sodium Cyanide B3LYP/aug-cc-pVDZ 1 3 2.2466 3.2978 -1.0512
NaCN Sodium Cyanide B3LYP/TZVP 1 3 2.2408 3.2901 -1.0494
NaCN Sodium Cyanide B3LYP/aug-cc-pVTZ 1 3 2.2411 3.2869 -1.0458
NaCN Sodium Cyanide B3LYP/6-311G* 1 3 2.2376 3.2826 -1.0451
NaCN Sodium Cyanide B3LYP/cc-pVTZ 1 3 2.2420 3.2859 -1.0439
LiCN lithium cyanide B3LYP/6-31G** 1 2 1.9194 2.9620 -1.0426
LiCN lithium cyanide B3LYP/6-31G* 1 2 1.9194 2.9620 -1.0426
NaCN Sodium Cyanide B3LYP/cc-pCVTZ 1 3 2.2368 3.2775 -1.0407
LiCN lithium cyanide B3LYP/cc-pVDZ 1 2 1.9303 2.9705 -1.0402
LiCN lithium cyanide B3LYP/6-31+G** 1 2 1.9256 2.9653 -1.0397
LiCN lithium cyanide B3LYP/aug-cc-pVDZ 1 2 1.9241 2.9620 -1.0379
LiCN lithium cyanide B3LYP/TZVP 1 2 1.9166 2.9518 -1.0352
LiCN lithium cyanide B3LYP/6-311G* 1 2 1.9037 2.9354 -1.0317
LiCN lithium cyanide B3LYP/3-21G 1 2 1.9076 2.9374 -1.0298
LiCN lithium cyanide B3LYP/cc-pVTZ 1 2 1.9044 2.9298 -1.0254
LiCN lithium cyanide B3LYP/cc-pCVTZ 1 2 1.9041 2.9272 -1.0231
LiCN lithium cyanide B3LYP/aug-cc-pVTZ 1 2 1.9075 2.9296 -1.0222
N2O5 Dinitrogen pentoxide B3LYP/aug-cc-pVTZ 3 5 1.5699 2.5724 -1.0025
LiCN lithium cyanide B3LYP/aug-cc-pVTZ 1 2 2.9300 1.9073 1.0227
LiCN lithium cyanide B3LYP/cc-pCVTZ 1 2 2.9272 1.9041 1.0231
LiCN lithium cyanide B3LYP/3-21G 1 2 2.9376 1.9076 1.0300
LiCN lithium cyanide B3LYP/6-311G* 1 2 2.9356 1.9036 1.0320
LiCN lithium cyanide B3LYP/TZVP 1 2 2.9518 1.9166 1.0351
LiCN lithium cyanide B3LYP/aug-cc-pVDZ 1 2 2.9617 1.9241 1.0376
LiCN lithium cyanide B3LYP/6-31+G** 1 2 2.9651 1.9257 1.0395
LiCN lithium cyanide B3LYP/cc-pVDZ 1 2 2.9702 1.9304 1.0398
NaCN Sodium Cyanide B3LYP/cc-pCVTZ 1 3 3.2775 2.2368 1.0407
LiCN lithium cyanide B3LYP/6-31G* 1 2 2.9619 1.9194 1.0424
LiCN lithium cyanide B3LYP/6-31G** 1 2 2.9619 1.9194 1.0424
NaCN Sodium Cyanide B3LYP/cc-pVTZ 1 3 3.2854 2.2419 1.0435
NaCN Sodium Cyanide B3LYP/6-311G* 1 3 3.2823 2.2376 1.0447
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 1 3 2.5435 1.4986 1.0449
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 2 4 2.5435 1.4986 1.0449
NaCN Sodium Cyanide B3LYP/aug-cc-pVTZ 1 3 3.2865 2.2410 1.0455
C3H7NO Propanamide B3LYP/aug-cc-pVTZ 4 5 2.2622 1.2132 1.0490
NaCN Sodium Cyanide B3LYP/TZVP 1 3 3.2902 2.2406 1.0496
NaCN Sodium Cyanide B3LYP/aug-cc-pVDZ 1 3 3.2978 2.2466 1.0512
NaCN Sodium Cyanide B3LYP/6-31G* 1 3 3.2802 2.2247 1.0555
NaCN Sodium Cyanide B3LYP/6-31G** 1 3 3.2802 2.2247 1.0555
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 3 7 2.1453 1.0883 1.0570
NaCN Sodium Cyanide B3LYP/cc-pVDZ 1 3 3.2875 2.2302 1.0573
NaCN Sodium Cyanide B3LYP/6-31+G** 1 3 3.2991 2.2348 1.0643
NaCN Sodium Cyanide B3LYP/3-21G 1 3 3.2377 2.1680 1.0697
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 3 10 2.1691 1.0935 1.0757
NaCN Sodium Cyanide B3LYP/3-21G 2 3 3.3439 2.1810 1.1628
NaCN Sodium Cyanide B3LYP/cc-pVTZ 2 3 3.4029 2.2122 1.1907
NaCN Sodium Cyanide B3LYP/TZVP 2 3 3.4029 2.2119 1.1910
NaCN Sodium Cyanide B3LYP/aug-cc-pVTZ 2 3 3.4023 2.2106 1.1917
NaCN Sodium Cyanide B3LYP/6-31G** 2 3 3.3959 2.2039 1.1920
NaCN Sodium Cyanide B3LYP/6-31G* 2 3 3.3959 2.2039 1.1920
NaCN Sodium Cyanide B3LYP/6-311G* 2 3 3.4011 2.2074 1.1937
NaCN Sodium Cyanide B3LYP/cc-pVDZ 2 3 3.4027 2.2056 1.1970
NaCN Sodium Cyanide B3LYP/6-31+G** 2 3 3.4077 2.2090 1.1987
NaCN Sodium Cyanide B3LYP/aug-cc-pVDZ 2 3 3.4196 2.2106 1.2090
C3H4 cyclopropene B3LYP/cc-pVTZ 2 4 2.3085 1.0742 1.2343
C3H4 cyclopropene B3LYP/cc-pVTZ 3 5 2.3085 1.0742 1.2343
Mg2 Magnesium diatomic B3LYP/aug-cc-pVTZ 1 2 3.9256 2.6829 1.2427
Mg2 Magnesium diatomic B3LYP/aug-cc-pVTZ 1 2 3.9256 2.6829 1.2427
C6H12 Cyclohexane B3LYP/aug-cc-pVTZ 3 6 2.7870 1.5331 1.2539
C6H12 Cyclohexane B3LYP/cc-pVTZ 3 6 2.7873 1.5324 1.2549
C6H12 Cyclohexane B3LYP/6-31G* 3 6 2.7937 1.5372 1.2565
NaCN Sodium Cyanide B3LYP/TZVP 2 3 3.4029 2.1180 1.2849
NaCN Sodium Cyanide B3LYP/aug-cc-pVTZ 2 3 3.4023 2.1159 1.2864
NaCN Sodium Cyanide B3LYP/cc-pVTZ 2 3 3.4029 2.1143 1.2887
NaCN Sodium Cyanide B3LYP/cc-pCVTZ 2 3 3.3969 2.1068 1.2901
NaCN Sodium Cyanide B3LYP/6-31+G** 2 3 3.4077 2.1158 1.2919
NaCN Sodium Cyanide B3LYP/3-21G 2 3 3.3439 2.0517 1.2922
NaCN Sodium Cyanide B3LYP/6-311G* 2 3 3.4011 2.1084 1.2927
NaCN Sodium Cyanide B3LYP/6-31G* 2 3 3.3959 2.0981 1.2978
NaCN Sodium Cyanide B3LYP/6-31G** 2 3 3.3959 2.0981 1.2978
NaCN Sodium Cyanide B3LYP/cc-pVDZ 2 3 3.4027 2.1030 1.2997
NaCN Sodium Cyanide B3LYP/aug-cc-pVDZ 2 3 3.4196 2.1156 1.3039
C4H8S Thiophene, tetrahydro- B3LYP/aug-cc-pVTZ 11 12 2.4716 1.0877 1.3838
C3H4 cyclopropene B3LYP/cc-pVTZ 1 6 2.4826 1.0881 1.3945
C3H4 cyclopropene B3LYP/cc-pVTZ 1 7 2.4826 1.0881 1.3945
C(CH3)3NH2 2-Propanamine, 2-methyl- B3LYP/aug-cc-pVTZ 4 5 2.5108 1.0920 1.4187
C6H12 Cyclohexane B3LYP/aug-cc-pVTZ 2 5 3.0476 1.5331 1.5144
C6H12 Cyclohexane B3LYP/cc-pVTZ 2 5 3.0477 1.5324 1.5153
C6H12 Cyclohexane B3LYP/6-31G* 2 5 3.0567 1.5372 1.5195
C4H8S Thiophene, tetrahydro- B3LYP/aug-cc-pVTZ 10 12 2.6105 1.0894 1.5212
C(CH3)3NH2 2-Propanamine, 2-methyl- B3LYP/aug-cc-pVTZ 4 7 2.6447 1.0921 1.5527
HClO3 Chloric Acid B3LYP/6-31G* 2 5 2.5712 0.9827 1.5885
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 3 9 2.7422 1.0935 1.6487
C5H10 Cyclopropane, 1,1-dimethyl- B3LYP/cc-pVTZ 5 12 2.8174 1.0929 1.7245
C8H8 cyclooctatetraene B3LYP/aug-cc-pVTZ 3 7 3.2305 1.4720 1.7585
C8H8 cyclooctatetraene B3LYP/aug-cc-pVTZ 2 6 3.2305 1.4720 1.7585
C8H8 cyclooctatetraene B3LYP/aug-cc-pVTZ 6 8 3.1016 1.3345 1.7671
C8H8 cyclooctatetraene B3LYP/aug-cc-pVTZ 5 7 3.1016 1.3345 1.7671
C4H8S Thiophene, tetrahydro- B3LYP/aug-cc-pVTZ 3 6 3.3080 1.5305 1.7775
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 1 2 3.1725 1.3314 1.8411
H2SO4 Sulfuric acid B3LYP/aug-cc-pVTZ 4 7 2.8739 0.9669 1.9070
H2SO4 Sulfuric acid B3LYP/aug-cc-pVTZ 5 6 2.8739 0.9669 1.9070
C(CH3)3NH2 2-Propanamine, 2-methyl- B3LYP/aug-cc-pVTZ 4 12 3.4694 1.5400 1.9294
C5H6 1,3-Cyclopentadiene B3LYP/cc-pVTZ 7 10 3.3185 1.3411 1.9774
C5H6 1,3-Cyclopentadiene B3LYP/cc-pVTZ 7 10 3.3185 1.3411 1.9774
C5H6 1,3-Cyclopentadiene B3LYP/cc-pVTZ 2 9 3.0805 1.0958 1.9847
C5H6 1,3-Cyclopentadiene B3LYP/cc-pVTZ 2 9 3.0805 1.0958 1.9847
C5H6 1,3-Cyclopentadiene B3LYP/cc-pVTZ 1 9 3.0805 1.0958 1.9847
C5H6 1,3-Cyclopentadiene B3LYP/cc-pVTZ 1 9 3.0805 1.0958 1.9847
Show all differences.
Only show differences greater than 0.05 Ångstrom.