CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-594.874485
Energy at 298.15K	-594.887416
HF Energy	-593.872145
Nuclear repulsion energy	318.941973

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3019	25.98
2	A'	3186	3010	38.93
3	A'	3182	3005	1.28
4	A'	3106	2934	16.62
5	A'	3094	2922	6.44
6	A'	3087	2916	14.47
7	A'	2787	2632	1.04
8	A'	1543	1457	12.06
9	A'	1534	1449	8.14
10	A'	1510	1426	0.01
11	A'	1495	1412	4.50
12	A'	1446	1365	7.61
13	A'	1414	1336	7.74
14	A'	1324	1250	8.96
15	A'	1303	1230	10.32
16	A'	1240	1172	16.38
17	A'	1066	1007	0.08
18	A'	982	927	1.18
19	A'	963	909	0.95
20	A'	898	848	6.33
21	A'	802	758	2.26
22	A'	716	676	0.09
23	A'	454	429	1.04
24	A'	391	369	0.21
25	A'	321	304	0.29
26	A'	276	261	0.03
27	A'	208	197	1.31
28	A"	3193	3016	4.74
29	A"	3184	3007	28.02
30	A"	3181	3004	0.01
31	A"	3173	2997	1.31
32	A"	3091	2920	18.12
33	A"	1533	1448	5.02
34	A"	1508	1425	0.02
35	A"	1505	1421	0.25
36	A"	1419	1340	11.62
37	A"	1326	1252	0.53
38	A"	1162	1097	2.30
39	A"	1061	1002	0.60
40	A"	969	916	0.04
41	A"	964	911	0.59
42	A"	897	847	1.54
43	A"	409	386	0.00
44	A"	336	318	0.13
45	A"	287	271	0.00
46	A"	234	221	0.34
47	A"	160	151	9.63
48	A"	50	47	12.21

Unscaled Zero Point Vibrational Energy (zpe) 35583.4 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 33608.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31G(2df,p)

A	B	C
0.14576	0.05776	0.05738

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.785	0.000
C2	-0.935	1.998	0.000
H3	-0.356	2.925	0.000
S4	0.087	-2.006	0.000
H5	-0.960	-2.836	0.000
C6	-0.892	-0.462	0.000
C7	0.876	0.826	1.253
C8	0.876	0.826	-1.253
H9	-1.529	-0.453	0.888
H10	-1.529	-0.453	-0.888
H11	1.450	1.755	1.280
H12	1.450	1.755	-1.280
H13	1.580	-0.007	1.282
H14	1.580	-0.007	-1.282
H15	0.264	0.781	2.158
H16	0.264	0.781	-2.158
H17	-1.576	2.002	-0.885
H18	-1.576	2.002	0.885

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5316	2.1690	2.7923	3.7462	1.5337	1.5292	1.5292	2.1582	2.1582	2.1637	2.1637	2.1832	2.1832	2.1743	2.1743	2.1789	2.1789
C2	1.5316		1.0925	4.1324	4.8341	2.4609	2.4943	2.4943	2.6736	2.6736	2.7177	2.7177	3.4623	3.4623	2.7529	2.7529	1.0929	1.0929
H3	2.1690	1.0925		4.9504	5.7922	3.4293	2.7369	2.7369	3.6839	3.6839	2.5036	2.5036	3.7396	3.7396	3.1048	3.1048	1.7674	1.7674
S4	2.7923	4.1324	4.9504		1.3364	1.8278	3.1957	3.1957	2.4104	2.4104	4.2001	4.2001	2.8050	2.8050	3.5289	3.5289	4.4283	4.4283
H5	3.7462	4.8341	5.7922	1.3364		2.3744	4.2839	4.2839	2.6057	2.6057	5.3410	5.3410	4.0125	4.0125	4.3859	4.3859	4.9563	4.9563
C6	1.5337	2.4609	3.4293	1.8278	2.3744		2.5210	2.5210	1.0924	1.0924	3.4701	3.4701	2.8217	2.8217	2.7459	2.7459	2.7061	2.7061
C7	1.5292	2.4943	2.7369	3.1957	4.2839	2.5210		2.5063	2.7477	3.4640	1.0927	2.7582	1.0913	2.7597	1.0930	3.4660	3.4589	2.7436
C8	1.5292	2.4943	2.7369	3.1957	4.2839	2.5210	2.5063		3.4640	2.7477	2.7582	1.0927	2.7597	1.0913	3.4660	1.0930	2.7436	3.4589
H9	2.1582	2.6736	3.6839	2.4104	2.6057	1.0924	2.7477	3.4640		1.7753	3.7287	4.2950	3.1652	3.8170	2.5201	3.7435	3.0283	2.4551
H10	2.1582	2.6736	3.6839	2.4104	2.6057	1.0924	3.4640	2.7477	1.7753		4.2950	3.7287	3.8170	3.1652	3.7435	2.5201	2.4551	3.0283
H11	2.1637	2.7177	2.5036	4.2001	5.3410	3.4701	1.0927	2.7582	3.7287	4.2950		2.5591	1.7667	3.1115	1.7687	3.7649	3.7290	3.0618
H12	2.1637	2.7177	2.5036	4.2001	5.3410	3.4701	2.7582	1.0927	4.2950	3.7287	2.5591		3.1115	1.7667	3.7649	1.7687	3.0618	3.7290
H13	2.1832	3.4623	3.7396	2.8050	4.0125	2.8217	1.0913	2.7597	3.1652	3.8170	1.7667	3.1115		2.5636	1.7660	3.7662	4.3232	3.7619
H14	2.1832	3.4623	3.7396	2.8050	4.0125	2.8217	2.7597	1.0913	3.8170	3.1652	3.1115	1.7667	2.5636		3.7662	1.7660	3.7619	4.3232
H15	2.1743	2.7529	3.1048	3.5289	4.3859	2.7459	1.0930	3.4660	2.5201	3.7435	1.7687	3.7649	1.7660	3.7662		4.3164	3.7603	2.5492
H16	2.1743	2.7529	3.1048	3.5289	4.3859	2.7459	3.4660	1.0930	3.7435	2.5201	3.7649	1.7687	3.7662	1.7660	4.3164		2.5492	3.7603
H17	2.1789	1.0929	1.7674	4.4283	4.9563	2.7061	3.4589	2.7436	3.0283	2.4551	3.7290	3.0618	4.3232	3.7619	3.7603	2.5492		1.7703
H18	2.1789	1.0929	1.7674	4.4283	4.9563	2.7061	2.7436	3.4589	2.4551	3.0283	3.0618	3.7290	3.7619	4.3232	2.5492	3.7603	1.7703

picture of 1-Propanethiol, 2,2-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	110.378	C1	C2	H17	111.141
C1	C2	H18	111.141	C1	C6	S4	112.040
C1	C6	H9	109.384	C1	C6	H10	109.384
C1	C7	H11	110.108	C1	C7	H13	111.750
C1	C7	H15	110.932	C1	C8	H12	110.108
C1	C8	H14	111.750	C1	C8	H16	110.932
C2	C1	C6	106.806	C2	C1	C7	109.161
C2	C1	C8	109.161	H3	C2	H17	107.940
H3	C2	H18	107.940	S4	C6	H9	108.635
S4	C6	H10	108.635	H5	S4	C6	96.006
C6	C1	C7	110.786	C6	C1	C8	110.786
C7	C1	C8	110.061	H9	C6	H10	108.700
H11	C7	H13	107.983	H11	C7	H15	108.036
H12	C8	H14	107.983	H12	C8	H16	108.036
H13	C7	H15	107.900	H14	C8	H16	107.900
H17	C2	H18	108.176

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (1-Propanethiol, 2,2-dimethyl-)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C5H12S (1-Propanethiol, 2,2-dimethyl-)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₂S (1-Propanethiol, 2,2-dimethyl-)