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Calculated Frequencies for HF (Hydrogen fluoride) 1Σ C∞v

19 07 18 15 43
InChI=1S/FH/h1H INChIKey=KRHYYFGTRYWZRS-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 4459
PM6 3970
composite G2 4358
G3 4358
G3B3 3973
G3MP2 4359
G4 4115
CBS-Q 4321
molecular mechanics DREIDING 2937

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) 6-311+G(3df,2pd) 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 cc-pCVQZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 4475 4059 4059 4135 4359 4493 4473 4424 4512 4511 4491 4491 4467 4441 4482 4477 4467 4465 4472 4482 4441 4481 4478 4464R 4465R
density functional LSDA 3844 3568 3568 3683 3924 4023 3989 3887 4037 4050 4003 4005 3992 3958 4009 3998 3968 3985 3987 4009          
BLYP 3664 3454 3454 3573 3810 3915 3905 3806 3953 3951 3934 3936 3913 3844 3928 3928 3898 3911 3918 3928       3899R 3912R
B1B95 3933 3695 3695 3800 4055 4146 4123 4169 4169 4172 4162 4167 4144 4079 4160 4152 4132 4141 4144 4160       4133R 4142R
B3LYP 3880 3628 3628 3739 3978 4082 4065 3983 4116 4115 4093 4092 4073 4016 4085 4086 4056 4072R 4077 4085 4018 4086 4088 4060R 4070R
B3LYPultrafine 3881 3627 3627 3739 3976 4084 4067 3985 4114 4113 4092 4093 4072 4018 4087 4084 4058 4069 4075         4060R 4070R
B3PW91 3926 3694 3694 3792 4024 4133 4110 4025 4156 4160 4130 4131 4114 4063 4126 4121 4095 4111 4114 4126       4094R 4114R
mPW1PW91 3980 3730 3732 3824 4056 4167 4144 4064 4195 4197 4165 4170 4151 4097 4162 4157 4129 4144 4149 4162       4131R 4148R
M06-2X 4077 3748 3747 3841 4080 4198 4177 4100 4225 4224 4182R 4207 4188 4142 4195 4193 4170 4173 4185         4156R 4160R
PBEPBE 3738 3520 3520 3630 3871 3978 3959 3861 4005 4007 3984 3984 3965 3904 3981 3974 3936 3960 3964 3981       3939R 3962R
PBEPBEultrafine 3740 3517 3517 3628 3872 3978 3958 3859 4004 4007 3983 3985 3966 3903 3981 3976 3938 3962 3966         3939R 3962R
PBE1PBE 3987 3719 3719 3817 4055 4164 4140 4061 4185 4187 4162 4163 4145 4095 4159 4152 4125 4140 4143         4127R 4144R
HSEh1PBE 3976 3709 3708 3808 4044 4155 4130 4050 4176 4179 4152 4153 4136 4086 4152 4143 4117 4130 4135         4120R 4134R
TPSSh 3837R 3633 3633 3731 3958 4059 4043 3952 4090R 4090R 4065R   4054 3990 4064 4062R 4021 4046 4054R         4023R 4048R
wB97X-D 3976R 3763R 3763R 3847R 4082R 4198R 4167R 4079R 4202R 4221R 4179R   4166R 4129R 4169R 4176R 4152R 4155R 4169R         4149R 4153R
B97D3 3742R 3581R 3581R 3676R 3916R 4028R 4009R 3912R 4055R 4055R 4031R   4021R 3956R 4030R 4028R 3992R 4013R 4019R         3990R 4012R
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(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 4145R 3755R 3755R 3789R 4040R 4192R 4119R 4092R 4250R 4217R 4164R 4176 4158R 4171R 4176R 4159R 4082R 4125R 4138R 4176 4165 4173 4159 4078R 4125R
MP2=FULL 4145R 3756R 3756R 3789R 4041R 4193R 4118R 4094R 4253R 4217R 4170R 4186 4160R 4172R 4194R 4162R 4083R 4138R 4148R 4198 4167 4177 4163 4078R 4142R
MP3 3954 3753 3753 3822 4069 4235 4199 4146 4311 4267 4253 4269 4232 4215 4254 4248 4169 4215 4235            
MP3=FULL         4070   4205           4234 4216 4269                    
MP4 3858 3691 3691 3755 4013 4186 4108 4067 4238 4210 4144 4156 4140 4161 4167 4143 4060 4098 4115 4164          
MP4=FULL 3858 3692 3692 3755 4014 4188 4108 4069 4241 4211 4150 4167 4142 4162 4183 4147 4060 4113 4127            
B2PLYP 4009R 3690R 3690R 3773R 4018R 4145R 4100R 4045R 4179R 4169R 4129R 4128 4118R 4092R 4135R 4118 4082R 4102R 4103         4079R 4101R
B2PLYP=FULL 4009R 3690R 3690R 3773R 4018R 4146R 4100R 4045R 4179R 4169R 4131R   4119R 4096R 4139R   4082R 4106R           4079R 4106R
B2PLYP=FULLultrafine 4009 3689 3689 3771 4016 4140 4096 4042 4177 4168 4131R   4113 4093R 4139R   4082 4103           4079R 4106R
Configuration interaction CID 3805 3746 3746 3822 4080 4246 4210 4159 4320 4289 4280 4291 4246 4225 4279 4275 4188 4238 4262 4279       4184 4241
CISD 3792   3718 3793 4061   4187 4138 4301 4275 4260 4272 4222 4206 4258 4259 4166 4220 4245 4258       4163 4222
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(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 3792 3681 3681 3751 4018 4189 4138 4081 4251 4222 4195 4205 4172 4165 4204 4193 4107 4159 4176 4202       4102 4159
QCISD(T) 3794 3660 3660 3740 4003 4180 4122 4060 4236 4207 4165 4177 4148 4152 4178 4162 4079 4122 4140 4178       4071 4119
QCISD(T)=FULL         4005   4122       4169     4154 4194 4166 4079 4137 4152         4071 4139
QCISD(TQ) dnf 3658 3658 3738 4001 4177 4127 4058 4236 4205 4172 4185 4151 4149 4181 4168 4085 4131 4149            
QCISD(TQ)=FULL         4002   4127             4151 4197 4172 4085 4146 4159            
Coupled Cluster CCD 3805 3715 3715 3789 4044 4214 4174 4109 4279 4243 4227 4241 4205 4189 4230 4224 4142 4190 4209 4228       4138 4190
CCSD 3792 3682 3682 3756 4023 4194 4150 4085 4256 4226 4206 4219 4180 4169 4211 4202 4119 4170 4187 4216     4205 4115 4172
CCSD=FULL 3792 3683 3683 3756 4024 4192 4144 4089 4259 4226 4213 4231 4183 4171 4227 4206 4120 4184 4199       4211 4116 4189
CCSD(T) 3794 3661 3661 3742 4004 4181 4127 4061 4234 4208 4167 4182 4152 4154 4181 4163 4084 4128 4142 4181 4153 4178 4162 4075 4126
CCSD(T)=FULL 3794 3661 3661 3742 4006 4183 4127 4064 4241 4206 4176 4193 4155 4156 4197 4167 4085 4143 4154 4197 4156 4182 4166 4077 4145
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(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ 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 4285 4444 4248 4437 4228 4228     4472R
density functional LSDA 3784 3971 3748 3961 3756 3756      
BLYP 3721 3903 3699 3900 3667 3667     3929R
B1B95 3977 4132 3939 4146 3902 3901     4154R
B3LYP 3879 4058 3854 4055 3829 3829     4089R
B3LYPultrafine 3879 4058 3854 4055 3829 3829     4089R
B3PW91 3929 4109 3897 4104 3873 3873     4127R
mPW1PW91 3968 4147 3936 4142 3908 3907     4161R
M06-2X 4021 4198 3986 4185 3922 3922     4173R
PBEPBE 3782 3969 3756 3967 3718 3717     3978R
PBEPBEultrafine 3782 3969 3756 3966 3716 3716     3978R
PBE1PBE 3964 4146 3934 4142 3902 3902     4156R
HSEh1PBE 3953 4135 3923 4132 3892 3891     4146R
TPSSh                 4062R
wB97X-D 3965R 4149R 3926R 4138R 3917R 3916R     4170R
B97D3                 4026R
Moller Plesset perturbation MP2 3886R 4076R 3845R 4072R 3832R 3830R     4152R
MP2=FULL 3885 4074 3843 4070 3831 3830     4150R
MP3 3920 4115 3887 4117 3881 3881      
MP4 3854 4059 3806 4051 3809 3808      
MP4=FULL 3854 4059 3806 4051 3809 3808      
B2PLYP 3901 4085 3868 4080 3847 3846     4121R
B2PLYP=FULL                 4120R
B2PLYP=FULLultrafine                 4120R
Configuration interaction CID 3921 4132 3886 4133 3881 3881     4258
CISD 3893 4115 3858 4115 3853 3854     4240
Quadratic configuration interaction QCISD 3852 4065 3809 4062 3807 3807     4182
QCISD(T) 3853 4059 3807 4053 3805 3804     4150
QCISD(T)=FULL                 4147
QCISD(TQ) 3853 4058 3808 4053 3803 3803      
Coupled Cluster CCD 3889 4091 3847 4089 3844 3844     4210
CCSD 3861 4072 3819 4069 3815 3815     4190
CCSD=FULL 3861 4072 3819 4069 3816 3816     4187
CCSD(T) 3855 4061 3810 4055 3807 3806     4154
CCSD(T)=FULL 3855 4061 3810 4055 3807 3807     4151
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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