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You are here: Calculated > Geometry > Calculated geometry > One type of bond

Comparison of levels of theory for H-Cl


Click on an entry for a histogram of the values.
The subscript refers to how many bonds of that type have been calculated.
average calculated bond lengths (Å)
Methods with predefined basis sets
semi-empirical AM1 1.3287
3
PM3 1.2589
3
PM6 1.7086
6
composite G2 1.2797
3
G3 1.2763
4
G3B3 1.3019
4
G3MP2 1.2663
1
G4 1.3035
5
CBS-Q 1.2797
3

average calculated bond lengths (Å)
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 1.3409
4
1.3056
4
1.2778
4
1.3064
4
1.6949
6
1.2776
4
1.2785
4
1.2826
4
1.2829
4
1.2785
4
1.2640
2
1.2644
1
1.6298
6
1.2904
4
1.2813
4
1.2794
4
1.2913
4
1.2814
4
1.2795
4
1.2725
1
1.2832
3
1.2650
1
1.2940
3
1.2834
3
1.2676
1
1.2819
1
ROHF         1.2936
1
                                         
density functional LSDA 1.3743
4
1.3268
4
1.3118
4
1.3448
4
1.3114
4
1.3098
4
1.3107
4
1.3150
4
1.3110
4
1.3084
4
1.2883
1
1.2887
1
1.2966
1
1.3201
4
1.3092
4
1.3139
3
1.3205
4
1.3097
4
1.3140
3
1.2988
1
1.2890
1
  1.3024
1
1.2897
1
1.2923
1
 
SVWN 1.3449
1
1.4934
6
1.2970
1
1.3299
1
1.3114
4
1.2941
1
1.4404
6
1.3011
1
1.2948
1
1.2911
1
1.2883
1
1.2887
1
1.4401
6
1.3033
1
1.2918
1
1.2903
1
1.3032
1
1.2921
1
1.2904
1
1.2988
1
1.2890
1
  1.3024
1
1.2897
1
1.2923
1
 
BLYP 1.3830
4
1.3441
4
1.3137
4
1.3474
4
1.7372
6
1.3119
4
1.3126
4
1.3165
4
1.3122
4
1.3101
4
1.2894
1
1.2897
1
1.2984
1
1.3230
4
1.3093
4
1.2912
1
1.3053
2
1.2930
1
1.2913
1
1.3022
1
1.2900
1
  1.3061
1
1.2907
1
1.2933
1
 
B1B95 1.3665
4
1.3092
4
1.2957
4
1.3266
4
1.2948
4
1.2940
4
1.2947
4
1.2977
4
1.2960
4
1.2937
4
1.2742
1
1.2745
1
1.2824
1
1.3054
4
1.2940
4
1.2979
3
1.3045
4
1.2998
3
1.2980
3
1.2846
1
1.2749
1
  1.2882
1
1.2754
1
1.2777
1
 
B3LYP 1.3705
4
1.3308
4
1.3017
4
1.3338
4
1.3019
4
1.3002
4
1.3010
4
1.3047
4
1.3066
3
1.2993
4
1.2801
2
1.2800
1
1.4550
6
1.3117
4
1.2992
4
1.2976
4
1.3108
4
1.2994
4
1.2977
4
1.2920
1
1.3016
3
1.2809
1
1.3157
3
1.3022
3
1.2838
1
1.2983
1
B3LYPultrafine 1.3419
1
1.3164
1
1.2889
1
1.3204
1
1.3018
4
1.2863
1
1.2871
1
1.2923
1
1.2871
1
1.2838
1
1.2800
1
1.2800
1
1.2892
1
1.2966
1
1.2835
1
1.2819
1
1.2950
1
1.3035
5
1.2820
1
1.2921
1
1.2808
1
  1.2956
1
1.2814
1
1.2832
1
 
B3PW91 1.3773
3
1.3269
4
1.2983
4
1.3287
4
1.2974
4
1.2961
4
1.2969
4
1.3016
4
1.3036
3
1.2957
4
1.2780
1
1.2784
1
1.2866
1
1.3077
4
1.2973
4
1.2800
1
1.2922
2
1.2820
1
1.2800
1
1.2885
1
1.2788
1
  1.2920
1
1.2795
1
1.2816
1
 
mPW1PW91 1.3742
3
1.3236
4
1.2954
4
1.3254
4
1.2945
4
1.2934
4
1.2942
4
1.2989
4
1.2964
4
1.2933
4
1.2757
1
1.2761
1
1.2843
1
1.3052
4
1.2951
4
1.2779
1
1.2899
2
1.2800
1
1.2780
1
1.2859
1
1.2767
1
  1.2895
1
1.2773
1
1.2795
1
 
M06-2X 1.3304
1
1.3083
1
1.7366
6
1.3131
1
1.4679
6
1.2800
1
1.2800
1
1.2863
1
1.2817
1
1.2791
1
1.2762
1
1.2764
1
1.2838
1
1.2906
1
1.2794
1
1.2773
1
1.2894
1
1.2796
1
1.2773
1
1.2862
1
1.2764
1
1.2766
1
1.2899
1
1.2768
1
1.2790
1
 
PBEPBE 1.3780
4
1.3395
4
1.3139
3
1.3465
3
1.3094
4
1.3074
4
1.3081
4
1.3130
4
1.3090
4
1.3065
4
1.2874
2
1.2878
1
1.2958
1
1.3183
4
1.3072
4
1.3114
3
1.3016
1
1.2912
2
1.3115
3
1.2981
1
1.2882
1
  1.3020
1
1.2890
1
1.2912
1
1.3055
1
PBEPBEultrafine 1.3491
1
1.3245
1
1.2962
1
1.3279
1
1.2967
2
1.2928
1
1.2936
1
1.2995
1
1.2939
1
1.2905
1
1.2875
1
1.2880
1
1.2959
1
1.3025
1
1.2911
1
1.2896
1
1.3020
1
1.2913
1
1.2898
1
1.2982
1
1.2884
1
  1.3015
1
1.2891
1
1.2909
1
 
PBE1PBE 1.3360
1
1.3112
1
1.2840
1
1.3135
1
1.7034
6
1.2806
1
1.2813
1
1.2878
1
1.2829
1
1.2790
1
1.2769
1
1.2773
1
1.2853
1
1.2910
1
1.2800
1
1.2789
1
1.2906
1
1.2807
1
1.2791
1
1.2867
1
1.2778
1
  1.2902
1
1.2784
1
1.2803
1
 
HSEh1PBE 1.3363
1
1.3311
5
1.2843
1
1.3145
1
1.4596
6
1.2809
1
1.3005
5
1.2881
1
1.2831
1
1.2793
1
1.2769
1
1.2774
1
1.2854
1
1.2913
1
1.3018
5
1.2790
1
1.2908
1
1.2808
1
1.2792
1
1.2870
1
1.2778
1
  1.2905
1
1.2784
1
1.2805
1
 
TPSSh         1.7236
6
  1.7267
6
    1.7216
6
        1.5878
6
                  1.2829
1
 
wB97X-D     1.7444
6
  1.7437
6
  1.7443
6
  1.7405
6
      1.7396
6
1.7443
6
1.7342
6
    1.7370
6
            1.2804
1
 
B97D3   1.7387
6
    1.7290
6
      1.7321
6
                1.7251
6
            1.2834
1
 
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 1.3638
3
1.3260
4
1.2908
4
1.3280
4
1.7350
6
1.2818
4
1.2826
4
1.7383
6
1.2868
4
1.2895
4
1.2719
1
1.2714
1
1.4673
6
1.2994
4
1.2888
4
1.2878
4
1.3027
4
1.2900
4
1.2936
3
1.2800
1
1.4852
5
1.2725
1
1.3034
3
1.2912
3
1.2747
1
1.2976
1
MP2=FULL 1.3637
3
1.3262
4
1.2947
3
1.3316
3
1.2914
4
1.2806
4
1.2813
4
1.2957
4
1.2915
3
1.2924
3
1.2713
1
1.2693
1
1.2763
1
1.2980
4
1.2917
3
1.2864
4
1.2867
2
1.2712
1
1.2919
3
1.2784
1
1.4803
5
1.2681
1
1.3026
3
1.2897
3
1.2717
1
1.2980
1
MP3 1.3357
1
1.3177
1
1.2815
1
1.3214
1
1.2935
4
1.2702
1
1.7290
6
1.2865
1
1.2739
1
1.2753
1
1.2729
1
1.2717
1
1.2770
1
1.2868
1
1.2738
1
1.2735
1
1.2891
1
1.2752
1
1.2741
1
1.2819
1
1.2713
1
  1.2859
1
1.2713
1
1.2754
1
 
MP3=FULL         1.7363
6
  1.7341
6
                                  1.2724
1
 
MP4 1.3397
1
1.3320
4
1.2841
1
1.3245
1
1.2956
4
1.2722
1
1.2730
1
1.2903
2
1.2937
3
1.2774
1
1.2762
1
1.2748
1
1.2794
1
1.2887
1
1.5035
4
1.2763
1
1.2914
1
1.2783
1
1.2773
1
1.2836
1
1.2742
1
  1.2878
1
1.2742
1
1.2782
1
 
MP4=FULL 1.3397
1
1.3211
1
1.2841
1
1.3245
1
1.2854
1
1.2711
1
1.2719
1
1.2903
1
1.2766
1
1.2754
1
1.2753
1
1.2729
1
1.2800
1
1.2874
1
1.2746
1
1.2750
1
1.2900
1
1.2745
1
1.2757
1
1.2818
1
1.2719
1
  1.2869
1
1.2730
1
1.2752
1
 
B2PLYP 1.3348
1
1.3134
1
1.2831
1
1.3171
1
1.4745
6
1.2783
1
1.2792
1
1.2874
1
1.2807
1
1.2791
1
1.2759
1
1.2758
1
1.2833
1
1.2908
1
1.7202
6
1.2773
1
1.2911
1
1.2797
1
1.2776
1
1.2862
1
1.2758
1
  1.2900
1
1.2762
1
1.2793
1
 
B2PLYP=FULL   1.3100
1
    1.2844
1
  1.2791
1
                                  1.2784
1
 
B2PLYP=FULLultrafine                                                 1.2784
1
 
Configuration interaction CID 1.3414
1
1.3331
3
1.2955
3
1.3346
3
1.2922
4
1.2699
1
1.2705
1
1.2965
4
1.2736
1
1.2737
1
1.2710
1
1.2699
1
1.2764
1
1.2859
1
1.2722
2
1.2712
1
1.2871
1
1.2726
1
1.2716
1
1.2809
1
1.2696
1
  1.2850
1
1.2697
1
1.2730
1
 
CISD 1.3425
1
1.3315
4
1.2960
3
1.3364
3
1.2926
4
  1.2712
1
1.3006
3
1.2738
1
1.2738
1
1.2711
1
1.2704
1
1.2771
1
1.2865
1
1.2727
2
1.2716
1
1.2878
1
1.2731
1
1.2721
1
1.2815
1
1.2701
1
  1.2856
1
1.2702
1
1.2735
1
 
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 1.3425
1
1.3340
4
1.3057
4
1.3389
3
1.2956
4
1.2842
4
1.2850
4
1.3001
4
1.2935
3
1.2961
3
1.2745
1
1.2732
1
1.2793
1
1.3021
4
1.2903
4
1.2749
1
1.2907
1
1.2772
1
1.2755
1
1.2839
1
1.2923
3
1.2744
1
1.3058
3
1.2923
3
1.2767
1
 
QCISD(T) 1.3426
1
1.3234
1
1.2857
1
1.3265
1
1.2972
4
1.2734
2
1.2743
2
1.2919
2
1.2776
1
1.2783
1
1.2769
1
1.2755
1
1.2807
1
1.3036
4
1.2921
4
1.2768
1
1.3112
3
1.2984
3
1.2777
1
  1.2749
1
  1.2891
1
1.2749
1
1.2788
1
 
QCISD(T)=FULL                                                 1.2758
1
 
QCISD(TQ)   1.3236
1
1.2859
1
1.3267
1
1.2872
1
1.2736
1
1.2745
1
1.2917
1
1.2777
1
1.2785
1
1.2770
1
1.2756
1
1.2809
1
1.2902
1
1.2774
1
1.2769
1
1.2926
1
1.2791
1
1.2779
1
1.2851
1
1.2750
1
  1.2893
1
1.2751
1
   
Coupled Cluster CCD 1.3414
1
1.3317
4
1.2981
3
1.3367
3
1.2951
4
1.2834
4
1.2842
4
1.2994
4
1.2924
3
1.2953
3
1.2737
1
1.2724
1
1.2784
1
1.3013
4
1.2895
4
1.2742
1
1.3086
3
1.2954
3
1.2748
1
1.2832
1
1.2917
3
1.2737
1
1.3050
3
1.2917
3
1.2760
1
 
CCSD 1.3425
1
1.3228
1
1.2843
1
1.3261
1
1.2859
2
1.2724
2
1.2731
2
1.2898
2
1.2759
1
1.2776
1
1.2744
1
1.2731
1
1.2793
1
1.2889
2
1.2757
2
1.2747
1
1.2906
1
1.2771
1
1.2751
1
1.2839
1
1.2727
1
1.2739
1
1.2879
1
1.2728
1
1.2766
1
 
CCSD=FULL 1.3424
1
1.3229
1
1.2842
1
1.3260
1
1.2862
1
1.2713
1
1.2719
1
1.2897
1
1.2761
1
1.2756
1
1.2733
1
1.2710
1
1.2794
1
1.2874
1
1.2736
1
1.2730
1
1.2892
1
1.2731
1
1.2735
1
1.2819
1
1.2702
1
1.2695
1
1.2867
1
1.2710
1
1.2735
1
 
CCSD(T) 1.3426
1
1.3235
1
1.2857
1
1.3265
1
1.2972
4
1.2734
2
1.2743
2
1.2919
2
1.2776
1
1.2783
1
1.2768
2
1.2754
1
1.2806
1
1.3035
4
1.2921
4
1.2767
1
1.3113
3
1.2983
3
1.2777
1
  1.2943
3
1.2764
1
1.3068
3
1.2942
3
1.2788
1
 
CCSD(T)=FULL 1.3426
1
1.3235
1
1.2857
1
1.3265
1
1.3005
3
1.2723
1
1.2731
1
1.2919
1
1.2778
1
1.2763
1
1.2759
1
1.2735
1
1.2808
1
1.3063
3
1.2950
3
1.2750
1
1.3098
3
1.2948
3
1.2760
1
1.2830
1
1.2921
3
1.2722
1
1.3058
3
1.2929
3
1.2758
1
 
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ

average calculated bond lengths (Å)
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.3109
4
1.2863
4
1.3200
4
1.2879
4
1.2999
4
1.3065
4
density functional LSDA 1.3431
1
1.3121
1
1.3484
1
1.3130
1
1.3310
1
1.3283
1
SVWN 1.3431
1
1.3121
1
1.3484
1
1.3130
1
1.3310
1
1.3283
1
BLYP 1.3407
1
1.3103
1
1.3450
1
1.3090
1
1.3270
1
1.3308
1
B1B95 1.3246
2
1.2969
2
1.3294
2
1.2959
2
1.3115
2
1.3110
2
B3LYP 1.3413
4
1.3119
4
1.3478
4
1.3114
4
1.3280
4
1.3319
4
B3LYPultrafine 1.3279
1
1.2990
1
1.3328
1
1.2989
1
1.3149
1
1.3182
1
B3PW91 1.3238
1
1.2961
1
1.3304
1
1.2965
1
1.3124
1
1.3151
1
mPW1PW91 1.3210
1
1.2933
1
1.3270
1
1.2937
1
1.3092
1
1.3120
1
M06-2X 1.3210
1
1.2939
1
1.3256
1
1.2936
1
1.3083
1
1.3115
1
PBEPBE 1.3367
1
1.3069
1
1.3419
1
1.3068
1
1.3236
1
1.3263
1
PBEPBEultrafine 1.3367
1
1.3069
1
1.3419
1
1.3068
1
1.3236
1
1.3261
1
PBE1PBE 1.3221
1
1.2943
1
1.3280
1
1.2946
1
1.3100
1
1.3127
1
HSEh1PBE 1.3225
1
1.2946
1
1.3282
1
1.2949
1
1.3104
1
1.3132
1
Moller Plesset perturbation MP2 1.3315
4
1.3016
4
1.3407
4
1.3021
4
1.3170
4
1.3254
4
MP2=FULL 1.3209
1
1.2895
1
1.3279
1
1.2894
1
1.3067
1
1.3153
1
MP3 1.3265
1
1.2935
1
1.3328
1
1.2929
1
1.3116
1
1.3184
1
MP4 1.3295
1
1.2959
1
1.3364
1
1.2956
1
1.3146
1
1.3218
1
MP4=FULL 1.3295
1
1.2959
1
1.3364
1
1.2956
1
1.3146
1
1.3228
1
B2PLYP 1.3229
1
1.2933
1
1.3287
1
1.2930
1
1.3095
1
1.3147
1
Configuration interaction CID 1.3288
1
1.2927
1
1.3350
1
1.2920
1
1.3141
1
1.3201
1
CISD 1.3300
1
1.2930
1
1.3363
1
1.2923
1
1.3154
1
1.3216
1
Quadratic configuration interaction QCISD 1.3314
1
1.2958
1
1.3382
1
1.2959
1
1.3165
1
1.3236
1
QCISD(T) 1.3316
1
1.2974
1
1.3388
1
1.2972
1
1.3169
1
1.3243
1
QCISD(TQ) 1.3317
1
1.2977
1
1.3389
1
1.2976
1
1.3170
1
1.3245
1
Coupled Cluster CCD 1.3300
1
1.2954
1
1.3367
1
1.2950
1
1.3151
1
1.3219
1
CCSD 1.3313
1
1.2958
1
1.3381
1
1.2960
1
1.3164
1
1.3236
1
CCSD=FULL 1.3313
1
1.2958
1
1.3381
1
1.2960
1
1.3164
1
1.3243
1
CCSD(T) 1.3316
1
1.2974
1
1.3387
1
1.2972
1
1.3169
1
1.3243
1
CCSD(T)=FULL 1.3316
1
1.2974
1
1.3387
1
1.2972
1
1.3169
1
1.3252
1
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.