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

Comparison of levels of theory for S-H


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 1.3292
32
PM3 1.3055
32
PM6 1.2875
54
composite G2 1.3722
46
G3 1.3705
52
G3B3 1.3959
55
G3MP2 1.3302
10
G4 1.4300
53
CBS-Q 1.3823
41
molecular mechanics DREIDING 1.3599
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) TZVP Def2TZVPP 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 cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 1.3473
52
1.3844
53
1.3598
53
1.3946
53
1.3668
56
1.3618
53
1.4487
32
1.3856
53
1.3693
52
1.3612
52
1.3293
38
1.3124
56
1.3625
57
1.3569
53
1.3494
53
1.3729
25
1.3668
53
1.3560
52
1.3819
24
1.3393
15
1.3322
24
1.3344
4
1.3324
19
1.3446
13
1.3339
18
1.3294
1
1.3284
2
1.3397
2
1.3296
2
1.3431
2
ROHF 1.3648
2
1.4857
15
1.4610
15
1.5305
14
1.4844
15
1.4683
15
1.6125
15
1.5429
15
1.4939
14
1.3419
2
1.3397
7
1.4283
14
1.3395
5
1.4203
15
1.4181
15
1.4308
14
1.4637
14
1.4482
14
1.4430
14
1.3440
6
1.3367
8
1.3421
2
1.3370
8
1.3497
3
1.3366
10
1.3293
1
       
density functional LSDA 1.3896
38
1.3766
29
1.3795
39
1.4113
39
1.3783
42
1.3765
43
1.3593
43
1.3780
42
1.3741
43
1.3756
43
1.3715
7
1.3990
25
1.3698
5
1.3847
42
1.3708
43
1.3813
3
1.3669
41
1.3559
30
1.3813
3
1.3719
15
1.3623
22
1.3637
4
1.3631
19
1.3798
9
1.3661
18
1.3557
1
1.3598
2
1.3648
2
1.3542
2
 
BLYP 1.3966
52
1.4082
52
1.3845
44
1.4128
52
1.3930
57
1.3791
53
1.3748
53
1.3833
44
1.3763
52
1.3765
52
1.3656
11
1.3994
31
1.3643
9
1.3907
53
1.3725
53
  1.3736
43
1.3652
26
  1.3731
15
1.3619
20
1.3622
4
1.3615
19
1.3804
9
1.3643
18
1.3567
1
1.3590
2
1.3672
2
1.3548
2
 
B1B95 1.3748
52
1.3551
8
1.3604
52
1.3891
52
1.3615
52
1.3611
52
1.3567
50
1.3609
52
1.3587
52
1.3576
52
1.3484
10
1.3800
31
1.3485
9
1.3680
52
1.3553
52
1.3575
4
1.3498
51
1.3395
34
1.3573
4
1.3546
15
1.3455
22
1.3470
4
1.3460
19
1.3609
11
1.3484
18
1.3409
1
1.3427
2
1.3504
2
1.3400
2
 
B3LYP 1.3812
52
1.3924
53
1.3660
53
1.3964
53
1.3837
55
1.3651
53
1.3623
53
1.3667
53
1.3730
33
1.3692
55
1.3462
37
1.3216
56
1.3757
57
1.3744
53
1.3607
52
1.3765
24
1.3568
40
1.3346
52
1.3392
24
1.3611
15
1.3499
23
1.3518
4
1.3506
19
1.3675
11
1.3532
18
1.3458
1
1.3476
2
1.3566
2
1.3449
2
1.3584
2
B3LYPultrafine   1.3826
26
    1.3667
52
1.3563
26
1.3555
29
1.3589
26
  1.3569
9
1.3546
11
1.3595
26
1.3534
9
1.3980
29
1.3787
33
  1.3674
29
1.3445
53
  1.3641
9
1.3518
16
1.3517
4
1.3515
15
1.3686
9
1.3531
18
1.3456
1
1.3474
2
1.3566
2
1.3448
2
 
B3PW91 1.3876
35
1.3895
53
1.3637
53
1.3922
53
1.3628
53
1.3617
53
1.3614
44
1.3647
52
1.3697
33
1.3607
51
1.3545
11
1.3832
31
1.3532
9
1.3709
53
1.3587
53
  1.3610
43
1.3543
25
  1.3588
15
1.3509
20
1.3517
4
1.3506
19
1.3662
9
1.3531
18
1.3452
1
1.3476
2
1.3553
2
1.3445
2
 
mPW1PW91 1.3837
35
1.3864
52
1.3680
35
1.3888
52
1.3596
53
1.3588
52
1.3559
53
1.3616
53
1.3603
52
1.3615
52
1.3522
11
1.3804
31
1.3509
9
1.3680
53
1.3607
40
  1.3527
52
1.3417
32
  1.3562
15
1.3487
20
1.3495
4
1.3485
19
1.3636
9
1.3509
18
1.3431
1
1.3453
2
1.3529
2
1.3425
2
 
M06-2X 1.3883
31
1.4040
31
1.3642
57
1.4086
31
1.3083
54
1.3791
31
1.3756
31
1.3785
31
1.3770
31
1.3755
33
1.3489
11
1.3781
31
1.3473
9
1.3872
31
1.3718
33
  1.3599
31
1.3477
33
  1.3577
9
1.3449
20
1.3455
4
1.3447
19
1.3620
9
1.3472
18
1.3395
1
1.3410
2
1.3494
2
1.3381
2
 
PBEPBE 1.4013
35
1.4043
52
1.3933
34
1.4160
34
1.3783
51
1.3746
52
1.3585
52
1.3772
52
1.3735
52
1.3730
51
1.3571
37
1.3952
31
1.3853
57
1.3835
51
1.3702
52
1.3731
4
1.3669
34
1.3558
39
1.3729
4
1.3709
15
1.3616
22
1.3628
4
1.3623
19
1.3773
11
1.3651
18
1.3560
1
1.3598
2
1.3651
2
1.3548
2
1.3678
2
PBEPBEultrafine   1.3953
26
    1.3835
49
1.3667
26
1.3668
26
1.3710
26
  1.3673
9
1.3661
11
1.3702
26
1.3648
9
1.4064
29
1.3923
29
  1.3776
29
1.3663
29
  1.3739
9
1.3633
16
1.3627
4
1.3630
15
1.3782
9
1.3650
18
1.3555
1
1.3596
2
1.3651
2
1.3547
2
 
PBE1PBE 1.3980
29
1.3553
7
1.3843
29
1.4135
29
1.3737
54
1.3832
29
1.3772
29
1.3845
29
1.3843
29
1.3819
29
1.3538
11
1.3836
29
1.3526
9
1.3912
29
1.3792
29
  1.3645
29
1.3538
29
  1.3607
9
1.3503
20
1.3510
4
1.3501
19
1.3650
9
1.3526
18
1.3445
1
1.3469
2
1.3540
2
1.3440
2
 
HSEh1PBE 1.3962
31
1.3296
53
1.3827
31
1.4121
31
1.3096
53
1.3813
31
1.3059
53
1.3829
31
1.3823
31
1.3803
31
1.3537
11
1.3821
31
1.3525
9
1.3899
31
1.3068
53
  1.3645
31
1.3535
31
  1.3599
11
1.3503
20
1.3509
4
1.3500
19
1.3653
9
1.3525
18
1.3446
1
1.3469
2
1.3543
2
1.3440
2
 
TPSSh 1.3799
20
1.4144
28
1.3877
28
1.4159
28
1.3550
56
1.3855
28
1.3505
56
1.3883
28
1.3576
20
1.3783
54
1.3541
11
1.3580
26
1.3527
9
1.3957
28
1.3530
56
1.3547
15
1.3654
28
1.3538
28
1.3546
15
1.3612
9
1.3511
16
1.3512
4
1.3510
15
1.3655
9
1.3522
17
1.3455
1
1.3475
2
1.3556
2
1.3443
2
 
wB97X-D 1.3723
22
1.3742
22
1.3767
57
1.3770
22
1.3763
57
1.3501
22
1.3753
57
1.3536
22
1.3773
57
1.3498
22
1.3500
11
1.3792
57
1.3490
9
1.3777
57
1.3746
57
1.3495
17
1.3624
22
1.3719
57
1.3494
17
1.3578
9
1.3493
13
1.3475
4
1.3494
12
1.3623
9
1.3490
16
1.3419
1
1.3427
2
1.3524
2
1.3410
2
 
B97D3 1.3898
18
1.4041
55
1.3625
18
1.3909
18
1.3847
55
1.3606
18
1.3803
55
1.3645
18
1.3839
55
1.3593
18
1.3741
57
1.3643
18
1.3569
9
1.3722
18
1.3807
55
1.3586
13
1.3713
18
1.3480
53
1.3585
13
1.3675
8
1.3582
8
1.3653
2
1.3583
8
1.3719
8
1.3591
8
  1.3521
2
     
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 Def2TZVPP 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 cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 1.3750
35
1.3945
53
1.3605
53
1.3998
53
1.3749
58
1.3493
53
1.3985
53
1.3780
56
1.3493
52
1.3596
47
1.3449
11
1.3094
56
1.3679
57
1.3623
53
1.3509
49
1.3766
22
1.3493
40
1.3356
36
1.3443
21
1.3494
15
1.3409
25
1.3417
4
1.3419
19
1.3544
13
1.3426
18
1.3352
1
1.3377
2
1.3497
2
1.3363
2
1.3579
2
MP2=FULL 1.3779
33
1.4013
40
1.3744
32
1.4143
31
1.3620
53
1.3530
44
1.4135
44
1.3681
53
1.3566
33
1.3679
34
1.3437
11
1.3705
31
1.3399
9
1.3652
40
1.3535
34
1.3602
22
1.3472
34
1.3401
34
1.3277
22
1.3474
15
1.3376
25
1.3392
4
1.3372
19
1.3537
13
1.3407
18
1.3329
1
1.3356
2
1.3481
2
1.3319
2
1.3587
2
ROMP2 1.3725
9
1.9900
2
1.4647
11
1.5234
11
1.4639
11
1.4335
11
1.6691
11
1.4593
11
1.4137
11
1.4410
11
1.3496
4
1.4146
11
1.3462
2
1.4292
11
1.4116
11
1.3525
2
1.3638
11
1.3551
2
1.3529
2
1.3544
3
1.3463
5
1.3510
2
1.3473
5
1.3593
3
1.3464
7
1.3348
1
       
MP3         1.3663
52
  1.3645
56
      1.3466
11
1.3469
26
1.3435
9
1.3575
26
1.3455
26
        1.3514
13
1.3431
16
1.3438
4
1.3440
15
1.3589
9
1.3437
18
1.3379
1
1.3381
2
1.3517
2
1.3384
2
 
MP3=FULL   1.3806
22
1.3479
22
1.3850
22
1.3555
56
1.3378
22
1.3409
55
1.3531
22
1.3430
22
1.3443
22
1.3453
11
1.3470
26
1.3415
9
1.3559
26
1.3424
26
  1.3593
22
1.3430
22
  1.3521
9
1.3399
16
1.3418
4
1.3393
15
1.3581
9
1.3419
17
1.3357
1
1.3361
2
1.3501
2
1.3337
2
 
MP4   1.4127
32
    1.3782
32
    1.3518
9
1.3608
29
  1.3531
5
1.3810
23
1.3486
3
1.3932
23
1.3607
32
  1.3636
23
1.3504
22
  1.3523
12
1.3452
13
1.3467
4
1.3461
12
1.3605
6
1.3461
15
1.3407
1
1.3422
2
1.3541
2
1.3410
2
 
MP4=FULL   1.4393
23
    1.4022
23
      1.3777
23
  1.3520
5
  1.3463
3
1.3916
23
1.3780
22
  1.3618
23
1.3457
22
  1.3535
6
1.3420
13
1.3446
4
1.3415
12
1.3596
6
1.3446
15
1.3388
1
1.3405
2
1.3523
2
1.3366
2
 
B2PLYP 1.3698
26
1.3777
26
1.3495
26
1.3814
26
1.2862
49
1.3476
26
1.3476
27
1.3531
26
1.3499
26
1.3488
28
1.3494
11
1.3531
26
1.3477
9
1.3614
26
1.3284
49
  1.3619
26
1.3491
28
  1.3567
11
1.3462
18
1.3466
4
1.3463
17
1.3625
9
1.3476
17
1.3406
1
1.3424
2
1.3525
2
1.3406
2
 
B2PLYP=FULL 1.3697
26
1.3765
27
1.3495
26
1.3815
26
1.3502
27
1.3473
26
1.3473
27
1.3532
26
1.3498
26
1.3486
26
1.3490
11
1.3531
26
1.3469
9
1.3610
26
1.3484
26
  1.3614
26
1.3483
26
  1.3572
9
1.3457
16
1.3460
4
1.3455
15
1.3622
9
1.3471
17
1.3399
1
1.3419
2
1.3519
2
1.3393
2
 
B2PLYP=FULLultrafine 1.3716
22
1.3782
22
1.3501
22
1.3816
22
1.3427
42
1.3478
22
1.3481
22
1.3537
22
1.3505
22
1.3494
22
1.3489
11
1.3539
22
1.3469
9
1.3617
22
1.3493
22
  1.3622
22
1.3491
22
  1.3572
9
1.3477
13
1.3459
4
1.3476
12
1.3622
9
1.3475
16
1.3399
1
1.3418
2
1.3519
2
1.3393
2
 
Configuration interaction CID   1.4079
32
1.3730
32
1.4122
32
1.3671
44
    1.3689
35
    1.3429
11
  1.3397
9
1.3567
9
1.3407
15
        1.3519
9
1.3394
16
1.3414
4
1.3400
15
1.3567
9
1.3397
18
1.3360
1
1.3324
2
1.3496
2
1.3358
2
 
CISD   1.4052
36
1.3732
32
1.4126
32
1.3679
44
1.3312
3
  1.3716
32
    1.3434
11
  1.3401
9
1.3572
9
1.3412
15
        1.3524
9
1.3398
16
1.3421
4
1.3404
15
1.3573
9
1.3400
16
1.3366
1
1.3328
2
1.3503
2
1.3363
2
 
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 Def2TZVPP 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 cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD   1.4036
48
1.3826
35
1.4194
32
1.3727
40
1.3604
35
1.3566
36
1.3722
40
1.3593
33
1.3663
34
1.3484
11
1.3735
31
1.3453
9
1.3719
36
1.3581
36
  1.3523
32
1.3367
31
  1.3531
15
1.3431
22
1.3454
4
1.3445
19
1.3612
9
1.3455
18
1.3395
1
1.3400
2
1.3538
2
1.3399
2
 
QCISD(T)         1.3800
32
1.3370
6
1.3376
6
1.3587
20
    1.3543
5
1.3810
25
1.3495
3
1.3756
32
1.3631
31
  1.3648
25
1.3509
24
  1.3560
8
1.3445
19
1.3475
4
1.3462
16
1.3623
6
1.3472
15
1.3412
1
1.3429
2
1.3554
2
1.3416
2
 
QCISD(T)=FULL         1.3547
20
  1.3422
20
      1.3531
5
  1.3473
3
1.3602
20
1.3468
19
1.3475
14
1.3627
20
1.3464
19
1.3468
12
1.3552
6
1.3433
12
1.3454
4
1.3428
11
1.3614
6
1.3457
13
1.3397
1
1.3412
2
1.3536
2
1.3375
2
 
QCISD(TQ)         1.3561
13
  1.3446
13
      1.3574
4
  1.3544
2
1.3634
13
1.3509
13
1.3511
9
1.3660
13
1.3533
7
1.3511
7
  1.3425
1
  1.3436
1
  1.3428
1
         
QCISD(TQ)=FULL         1.3561
13
  1.3433
13
      1.3564
4
  1.3520
2
1.3617
13
1.3482
11
1.3488
7
1.3642
13
1.3486
7
1.3506
3
  1.3392
1
  1.3383
1
  1.3411
1
         
Coupled Cluster CCD   1.4106
35
1.3769
32
1.4175
32
1.3731
46
1.3589
35
1.3568
35
1.3735
35
1.3579
32
1.3671
32
1.3475
11
1.3717
31
1.3445
9
1.3703
36
1.3574
35
  1.3509
32
1.3352
29
  1.3522
15
1.3424
22
1.3447
4
1.3437
19
1.3584
11
1.3446
18
1.3387
1
1.3389
2
1.3528
2
1.3392
2
 
CCSD         1.3753
36
1.3399
14
1.3400
14
1.3543
17
1.3473
8
1.3469
28
1.3483
11
1.3755
29
1.3451
9
1.3723
35
1.3581
36
1.3852
19
1.3633
27
1.3478
31
1.3473
19
1.3551
11
1.3438
20
1.3453
4
1.3444
19
1.3612
9
1.3454
18
1.3394
1
1.3398
2
1.3537
2
1.3398
2
 
CCSD=FULL         1.3895
31
        1.3447
28
1.3468
11
1.3754
29
1.3428
9
1.3866
28
1.3685
30
1.3783
21
1.3609
29
1.3433
31
1.3450
19
1.3540
9
1.3414
16
1.3429
4
1.3407
15
1.3600
9
1.3434
18
1.3369
1
1.3376
2
1.3518
2
1.3354
2
 
CCSD(T)   1.3815
2
    1.3808
31
1.3425
20
1.3425
18
1.3587
20
1.3475
14
1.3511
12
1.3525
6
1.3810
25
1.3494
3
1.3756
32
1.3631
31
1.3707
18
1.3540
29
1.3394
26
1.3318
18
1.3538
12
1.3446
20
1.3475
4
1.3461
16
1.3590
10
1.3471
15
1.3411
1
1.3428
2
1.3554
2
1.3415
2
 
CCSD(T)=FULL         1.3889
29
          1.3531
5
1.3809
25
1.3473
3
1.3762
29
1.3617
28
1.3888
17
1.3522
29
1.3334
25
1.3473
16
1.3517
12
1.3421
17
1.3454
4
1.3415
16
1.3581
10
1.3455
15
1.3396
1
1.3411
2
1.3536
2
1.3375
2
 
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 Def2TZVPP 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 cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ

average calculated bond lengths (Å)
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.3397
2
1.3296
2
  1.3431
2
1.4128
53
1.3886
53
1.4004
53
1.3554
53
1.3888
53
1.3837
53
density functional LSDA 1.3648
2
1.3542
2
               
BLYP 1.3672
2
1.3548
2
               
B1B95 1.3504
2
1.3400
2
    1.3891
26
1.3610
26
1.3905
2
1.3576
2
1.3774
2
1.3677
2
B3LYP 1.3566
2
1.3449
2
  1.3584
2
1.4088
53
1.3793
53
1.4076
53
1.3739
52
1.3967
53
1.3915
53
B3LYPultrafine 1.3566
2
1.3448
2
               
B3PW91 1.3553
2
1.3445
2
               
mPW1PW91 1.3529
2
1.3425
2
               
M06-2X 1.3494
2
1.3381
2
               
PBEPBE 1.3651
2
1.3548
2
  1.3678
2
           
PBEPBEultrafine 1.3651
2
1.3547
2
               
PBE1PBE 1.3540
2
1.3440
2
               
HSEh1PBE 1.3543
2
1.3440
2
               
TPSSh 1.3556
2
1.3443
2
               
wB97X-D 1.3524
2
1.3410
2
    1.3895
22
1.3628
22
1.3947
22
1.3628
22
1.3798
22
1.3741
22
Moller Plesset perturbation MP2 1.3497
2
1.3363
2
  1.3579
2
1.4299
53
1.3960
53
1.4069
53
1.3675
53
1.3960
53
1.3923
53
MP2=FULL 1.3481
2
1.3319
2
  1.3587
2
           
MP3 1.3517
2
1.3384
2
               
MP3=FULL 1.3501
2
1.3337
2
               
MP4 1.3541
2
1.3410
2
               
MP4=FULL 1.3523
2
1.3366
2
               
B2PLYP 1.3525
2
1.3406
2
               
B2PLYP=FULL 1.3519
2
1.3393
2
               
B2PLYP=FULLultrafine 1.3519
2
1.3393
2
               
Configuration interaction CID 1.3496
2
1.3358
2
               
CISD 1.3503
2
1.3363
2
               
Quadratic configuration interaction QCISD 1.3538
2
1.3399
2
               
QCISD(T) 1.3554
2
1.3416
2
               
QCISD(T)=FULL 1.3536
2
1.3375
2
               
Coupled Cluster CCD 1.3528
2
1.3392
2
               
CCSD 1.3537
2
1.3398
2
               
CCSD=FULL 1.3518
2
1.3354
2
               
CCSD(T) 1.3554
2
1.3415
2
               
CCSD(T)=FULL 1.3536
2
1.3375
2
               
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.