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Calculated Frequencies for BeH (beryllium monohydride) 2Σ C∞v

19 07 18 15 43
InChI=1S/Be.H INChIKey=AYBCUKQQDUJLQN-UHFFFAOYSA-N


Click on an entry for details.
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 1981
PM3 2680
PM6 2680
composite G2 2154
G3 2154
G3B3 2070
G4 2062
CBS-Q 2130
molecular mechanics DREIDING 3018

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 cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
hartree fock HF 2556 2123 2123 2110 2151 2144 2143 2112 2117 2134 2121 2157 2114 2113 2122 2117 2116 2124 2117 2105 2117 2117
ROHF 2569 2140 2140 2126 2168 2158 2156 2126 2135 2151 2139 2157 2129 2129 2122 2136 2134 2122 2129 2105 2117  
density functional LSDA 2345 1987 1987 1972 2004 1999 1996 1989 1993 2000   2017 1964 1994   1981 1996   1994 1964 1997  
BLYP 2318 2012 2012 1994 2025 2024 2018 2011 2019 2024   2032 1986 2015   2001       1980 2018  
B1B95 2382 2054 2054 2040 2068 2055 2053 2046 2046 2055   2082 2021 2049   2045 2053   2049 2026 2056  
B3LYP 2380 2052 2052 2036 2069 2067 2063 2050 2053 2063 2059 2074 2026 2054 2066 2045 2058 2063 2054 2024 2058  
B3LYPultrafine   2048     2069 2062 2060 2045       2073 2025 2054   2044 2053     2024 2058  
B3PW91 2380 2037 2037 2023 dnf 2053 2052 2036 2041 2051   2068 2020 2038   2033       2018 2042  
mPW1PW91 2394 2043 2044 2027 2064 2057 2057 2038 2046 2059   2072 2027 2044   2040 2047   2044 2025 2046  
M06-2X 2349 2140 2140 2012 2071 2066 2064 2058 2069 2066 2074R 2087 2047 2072   2063 2074     2042 2075  
PBEPBE 2318 1988 1988 1971 2005 2000 1998 1984 1992 2001 1999 2012 1966 1991   1983 1995   1991 1964 1997  
PBEPBEultrafine   1986     2005 1999 1997 1983       2011 1965 1990   1982 1994     1964 1997  
PBE1PBE 2392 2035 2035 2020 2057 2057 2049 2030 2040 2051   2067 2018 2038   2032 2041     2016 2042  
HSEh1PBE 2392 2036 2036 2021 2058 2051   2032 2041 2053   2069 2020 2039   2034 2042     2017 2043  
TPSSh   2011 2011 1997 2041 2033 2037 2015   2034   2051 2006 2026   2017 2028     2004 2029  
wB97X-D     1991   2023   2012   2022     2050 2012 2016     2016          
B97D3   1929     1955   1949   1936   1936 1969   1938     1940         1931R
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 cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2455 2075 2075 2059 2135 2154 2152 2080 2108 2137   2142 2094 2099 2115 2087 2099 2111 2099 2090 2108  
MP2=FULL 2455 2076 2073 2057 2138 2153 2156 2083 2111 2140   2143 2095 2120 2113 2089 2185 2111 2120 2090 2114  
ROMP2 2463 2085 2085 2069 2143 2159 2157 2090 2119 2147   2152 2101 2109   2093       2097 2116  
MP3         2112   2138         2121 2080 2081           2076 2087  
MP3=FULL         2114   2141         2125 2081 2102           2077 2096  
MP4   2011     2091     2028 2083     2106 2064 2065   2048 2063   2065 2061 2072  
MP4=FULL   2011     2093       2083       2065 2085   2049 2164     2061 2078  
B2PLYP 2418 2063 2063 2047 2097 2097 2094 2062 2079 2094   2103 2057 2072   2065 2077     2053 2080  
B2PLYP=FULL 2418 2063 2063 2047 2097 2098 2095 2062 2080 2098   2103 2058 2081   2067 2101     2053 2082  
B2PLYP=FULLultrafine         2096R               2057R 2081R     2102          
Configuration interaction CID   1992 1992 1975 2079     2017                       2053 2064  
CISD     1972 1954 2060     1995                       2037 2049  
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 cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1972 1955 1954 2060 2098 2097 1998 2057 2095   2079 2040 2044   2026 2043   2047 2037 2049  
QCISD(T)         2052 2093 2092 1990       2076 2035 2039   2021 2037     2033 2048  
QCISD(T)=FULL         2055   2096           2037 2061 2053 2023 2142 2052   2033    
QCISD(TQ)                                       dnf    
QCISD(TQ)=FULL         2053   2094           2035   2051 2021 2140 2050   dnf    
Coupled Cluster CCD   1993 1992 1975 2079 2115 2114 2017 2073 2110   2092 2055 2056   2039 2054     2053 2064  
CCSD         2058 2099 2098 1996       2079 2040 2045 2058 2027 2043 2056   2038 2050  
CCSD=FULL         2060             2081 2042 2066 2058 2029 2149 2058   2039 2057  
CCSD(T)         2052 2094 2092 1990     2031 2076 2035 2039 2054 2021 2037 2051 2039 2033 2048  
CCSD(T)=FULL         2055             2078 2038 2062 2053 2024 2142 2053   2033 2054  
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 cc-pCVDZ cc-pCVTZ 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 2032 2090 2059 2089 2076 2224     2107
density functional B1B95 1968 2023              
B3LYP 1959 2011 1979 2010 2010 2155     2034
PBEPBE                 1975
Moller Plesset perturbation MP2 1967 2052 1994 2060 2020 2187     2091
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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