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Calculated Frequencies for PS (phosphorus sulfide) 2Σ C∞v

19 07 18 15 43
InChI=1S/PS/c1-2 INChIKey=VKCLPVFDVVKEKU-UHFFFAOYSA-N


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An R subscript indicates raman activity data is available.
For a comparison of experimental versus calculated see section IV.C.1 Compare vibrational frequencies
Vibrational frequency in cm-1 (unscaled)
Methods with predefined basis sets
semi-empirical AM1 912
PM6 716
composite G2 547
G3 547
G3B3 733
G3MP2 547
G4 743
CBS-Q 547
molecular mechanics DREIDING 1024

Vibrational frequency in cm-1 (unscaled)
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 943 235 561 360 547 547 543 525 525 542 549 525 529 540 544 531 539 545 545 545 545 531R 540R
ROHF   654 839 699 821 821 818 815 815   827 816 820 823 824 810 820 823 827 824 826 810 820
density functional LSDA 836 609 752 645 732 732 730 729 729 743   732 733 742   730 741   748 747 746    
BLYP 799 566 710 603 688 689 686 680 680 699 704R 686 691 697   687 696   702 701 701 686R 696R
B1B95 865 622 787 661 771 765 763 760 760 773 dnf 769 766 776   766 775   780 779 779 764R 773R
B3LYP 839 603 753 640 733 733 730 727 726 743 747 731 735 741 744 730 740 743 746 745 745 730R 741R
B3LYPultrafine   602     733 733 731 727   744R 748R 732 734 742   731 741   747 747 746 730R 741R
B3PW91 850 614 768 653 750 750 748 746 746 760 764R 749 751 758   746 758R   763 762 762 746R 758R
mPW1PW91 858 620 779 659 761 761 759 757 757 771 774R 759 762 769   757 767   774 772 772 756R 768R
M06-2X 866 644 783 679 766 765 764 763 763 774 787R 765 769 774   763 773   780 779 779 770R 780R
PBEPBE 820 588 734 625 714 714 712 708 708 726 729 713 717 723   713 722   728 727 727 712R 722R
PBEPBEultrafine   dnf     714 714 712 707   726R 729R 713 716 723   712 722   729 728 727 712R 722R
PBE1PBE 862 781 781 660 762 762 760 758 758 773 775R 761 764 770   759 769   775 774 774 758R 769R
HSEh1PBE 859 617 777 656 759 759 757 754 754 769 772R 758 760 767   755 765   771 770 770 755R 766R
TPSSh 841R 603 760 643 741 741 739 737 737R 751R 755R 740 741 750 751R 737 749 751R 756 755 754 737R 748R
wB97X-D 871R 644R 792R 681R 772R 772R 770R 770R 770R 782R 785R 771R 771R 779R 783R 766R 778R 782R       766R 778R
B97D3 805R 574R 727R 611R 706R 706R 703R 699R 699R 717R 720R 704R 708R 716R 718R 704R 715R 718R       704R 715R
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 857 367 1371 433 1040 1252 1259 1083 1352 1049 1647R 1356 1348 1624 1124 916 1647 1118 1122 1099 1115 1394R 1012R
MP2=FULL 858 367 1260 630 1276 1276 1282 1360 1360 1128 1651R 1011 1368 1077 1161 927 1090 1166 1198 1217 1171 1415R 1085R
ROMP2 836 769 769 609 751 751 749 744 744 758 764 747 745 756   734     761 758 761 733 754
MP3         1005   1205       dnf 1169 1084 1195         1328 1296 1318 dnf 1168
MP3=FULL   361 1174 425 1227 1025 1028 1103 1103 1409 1448 1160 1101 1250   1115 1272   1412 1442 1385 1113 1264
MP4   dnf     993     1096 896   1427 846 814 dnf   785 866   953 936 948 1055 864
MP4=FULL   dnf     890       893   1443   822 dnf   792 928   1014 1042 980 1076 dnf
B2PLYP 1141 926 770 931 771 771 767 751 751 749 747R 755 761 745   747 742   746 744 746 747R 743R
B2PLYP=FULL 1144 927 770 932 771 771 767 751 751 750 748R 756 761 746   747 745   748 747 746 747R 746R
B2PLYP=FULLultrafine dnf 925R 770R 931R 771R 771R 767R 751R 751R 751R 748R 756R 761R 748R   747R 746         747R 746R
Configuration interaction CID   360 1704 660 781     874     1261   829 1414         1236 1257 1227 859 1395
CISD     1693 623 705     1376     1033   713 1371         1001 1018 993 718 1351
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   518 775 517 748 821 747 744 1037 937 790 799 745 776   737 896   1460 1306 1310 737 889
QCISD(T)         749     742     778 697 699 718   689 714   777 775 777 737 dnf
QCISD(T)=FULL         689   683       784   701 726 788 690 1488 787       738 dnf
QCISD(TQ)         dnf   dnf           688   dnf     dnf dnf dnf dnf    
QCISD(TQ)=FULL         dnf   dnf           681 767 dnf dnf dnf dnf dnf dnf      
Coupled Cluster CCD   365 1484 640 892 1174 1174 998 1260 1228 1376 1143 1071 1216   1021 1195   1365 1335 1354 982 1192
CCSD         743 743 740 736 736 1141 774 955 823 1126 779 790 1056 779 771 1854 770 730 1048
CCSD=FULL         1107         772 781 949 842 1379 785 801 1608 786 dnf dnf dnf 732 1524
CCSD(T)         728 728 725 720 719 dnf 756 764 737 748 760 716 781 758 753 751 752 715 781
CCSD(T)=FULL         824           dnf 763 743 864   727 1001   dnf     dnf 918
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ

Vibrational frequency in cm-1 (unscaled)
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 377 535 377 528 250 273     546R
ROHF                 827
density functional BLYP                 704R
B1B95   746             779R
B3LYP 633 730 633 725 608 611     748R
B3LYPultrafine                 748R
B3PW91                 764R
mPW1PW91                 774R
M06-2X                 787R
PBEPBE                 729R
PBEPBEultrafine                 729R
PBE1PBE                 775R
HSEh1PBE                 772R
TPSSh                 755R
wB97X-D 676R 770R 678R 765R 650R 652R     785R
B97D3                 722R
Moller Plesset perturbation MP2 455 1024 446 1199 414 389     1153R
MP2=FULL                 1197R
ROMP2                 764
MP3                 dnf
MP3=FULL                 1453
MP4                 979
MP4=FULL                 1004
B2PLYP                 748R
B2PLYP=FULL                 748R
B2PLYP=FULLultrafine                 748R
Configuration interaction CID                 1254
CISD                 1021
Quadratic configuration interaction QCISD                 789
QCISD(T)                 1473
QCISD(T)=FULL                 1462
Coupled Cluster CCD                 1375
CCSD                 2599
CCSD=FULL                 3659
CCSD(T)                 2141
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.
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