CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-595.717392
Energy at 298.15K	-595.730155
HF Energy	-595.367306
Nuclear repulsion energy	317.801159

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3000	44.27
2	A'	3116	2989	67.79
3	A'	3109	2983	1.23
4	A'	3066	2941	24.75
5	A'	3048	2924	11.63
6	A'	3039	2915	23.07
7	A'	2718	2608	3.54
8	A'	1529	1467	12.41
9	A'	1520	1458	9.53
10	A'	1499	1438	0.02
11	A'	1487	1427	4.09
12	A'	1439	1381	7.79
13	A'	1407	1350	8.11
14	A'	1315	1262	10.45
15	A'	1285	1233	9.64
16	A'	1230	1180	13.63
17	A'	1059	1016	0.11
18	A'	967	927	0.53
19	A'	942	904	0.72
20	A'	880	844	5.15
21	A'	774	742	3.50
22	A'	699	670	0.13
23	A'	452	433	1.34
24	A'	390	374	0.21
25	A'	315	302	0.25
26	A'	255	245	0.02
27	A'	201	193	1.32
28	A"	3123	2996	14.82
29	A"	3119	2992	22.91
30	A"	3110	2984	18.90
31	A"	3108	2982	1.48
32	A"	3043	2919	31.44
33	A"	1519	1457	5.45
34	A"	1498	1437	0.01
35	A"	1493	1433	0.18
36	A"	1413	1356	10.42
37	A"	1312	1259	0.72
38	A"	1155	1108	2.08
39	A"	1054	1011	1.04
40	A"	968	929	0.01
41	A"	950	911	0.05
42	A"	887	851	1.39
43	A"	409	393	0.01
44	A"	330	317	0.15
45	A"	270	259	0.00
46	A"	215	207	0.21
47	A"	143	137	5.85
48	A"	36	35	10.64

Unscaled Zero Point Vibrational Energy (zpe) 35010.2 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 33588.8 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 B2PLYP/cc-pVTZ

A	B	C
0.14532	0.05702	0.05663

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.665	0.430	0.000
C2	1.175	1.876	0.000
H3	2.266	1.893	0.000
S4	-1.650	-1.169	0.000
H5	-2.912	-0.722	0.000
C6	-0.868	0.499	0.000
C7	1.175	-0.284	1.254
C8	1.175	-0.284	-1.254
H9	-1.208	1.034	0.885
H10	-1.208	1.034	-0.885
H11	2.265	-0.275	1.276
H12	2.265	-0.275	-1.276
H13	0.847	-1.322	1.286
H14	0.847	-1.322	-1.286
H15	0.815	0.208	2.158
H16	0.815	0.208	-2.158
H17	0.831	2.415	-0.883
H18	0.831	2.415	0.883

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5335	2.1687	2.8135	3.7583	1.5345	1.5306	1.5306	2.1582	2.1582	2.1645	2.1645	2.1810	2.1810	2.1741	2.1741	2.1794	2.1794
C2	1.5335		1.0903	4.1539	4.8434	2.4637	2.4978	2.4978	2.6787	2.6787	2.7278	2.7278	3.4626	3.4626	2.7505	2.7505	1.0906	1.0906
H3	2.1687	1.0903		4.9709	5.8008	3.4295	2.7392	2.7392	3.6866	3.6866	2.5155	2.5155	3.7424	3.7424	3.0980	3.0980	1.7636	1.7636
S4	2.8135	4.1539	4.9709		1.3396	1.8427	3.2152	3.2152	2.4148	2.4148	4.2139	4.2139	2.8129	2.8129	3.5538	3.5538	4.4480	4.4480
H5	3.7583	4.8434	5.8008	1.3396		2.3814	4.2982	4.2982	2.6016	2.6016	5.3514	5.3514	4.0186	4.0186	4.4063	4.4063	4.9633	4.9633
C6	1.5345	2.4637	3.4295	1.8427	2.3814		2.5222	2.5222	1.0886	1.0886	3.4705	3.4705	2.8130	2.8130	2.7518	2.7518	2.7088	2.7088
C7	1.5306	2.4978	2.7392	3.2152	4.2982	2.5222		2.5076	2.7487	3.4634	1.0903	2.7544	1.0890	2.7633	1.0907	3.4656	3.4603	2.7469
C8	1.5306	2.4978	2.7392	3.2152	4.2982	2.5222	2.5076		3.4634	2.7487	2.7544	1.0903	2.7633	1.0890	3.4656	1.0907	2.7469	3.4603
H9	2.1582	2.6787	3.6866	2.4148	2.6016	1.0886	2.7487	3.4634		1.7705	3.7325	4.2952	3.1521	3.8065	2.5287	3.7463	3.0324	2.4634
H10	2.1582	2.6787	3.6866	2.4148	2.6016	1.0886	3.4634	2.7487	1.7705		4.2952	3.7325	3.8065	3.1521	3.7463	2.5287	2.4634	3.0324
H11	2.1645	2.7278	2.5155	4.2139	5.3514	3.4705	1.0903	2.7544	3.7325	4.2952		2.5514	1.7632	3.1099	1.7648	3.7582	3.7356	3.0739
H12	2.1645	2.7278	2.5155	4.2139	5.3514	3.4705	2.7544	1.0903	4.2952	3.7325	2.5514		3.1099	1.7632	3.7582	1.7648	3.0739	3.7356
H13	2.1810	3.4626	3.7424	2.8129	4.0186	2.8130	1.0890	2.7633	3.1521	3.8065	1.7632	3.1099		2.5721	1.7617	3.7686	4.3215	3.7594
H14	2.1810	3.4626	3.7424	2.8129	4.0186	2.8130	2.7633	1.0890	3.8065	3.1521	3.1099	1.7632	2.5721		3.7686	1.7617	3.7594	4.3215
H15	2.1741	2.7505	3.0980	3.5538	4.4063	2.7518	1.0907	3.4656	2.5287	3.7463	1.7648	3.7582	1.7617	3.7686		4.3152	3.7572	2.5486
H16	2.1741	2.7505	3.0980	3.5538	4.4063	2.7518	3.4656	1.0907	3.7463	2.5287	3.7582	1.7648	3.7686	1.7617	4.3152		2.5486	3.7572
H17	2.1794	1.0906	1.7636	4.4480	4.9633	2.7088	3.4603	2.7469	3.0324	2.4634	3.7356	3.0739	4.3215	3.7594	3.7572	2.5486		1.7660
H18	2.1794	1.0906	1.7636	4.4480	4.9633	2.7088	2.7469	3.4603	2.4634	3.0324	3.0739	3.7356	3.7594	4.3215	2.5486	3.7572	1.7660

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	110.355	C1	C2	H17	111.186
C1	C2	H18	111.186	C1	C6	S4	112.517
C1	C6	H9	109.554	C1	C6	H10	109.554
C1	C7	H11	110.222	C1	C7	H13	111.619
C1	C7	H15	110.963	C1	C8	H12	110.222
C1	C8	H14	111.619	C1	C8	H16	110.963
C2	C1	C6	106.845	C2	C1	C7	109.213
C2	C1	C8	109.213	H3	C2	H17	107.930
H3	C2	H18	107.930	S4	C6	H9	108.159
S4	C6	H10	108.159	H5	S4	C6	95.590
C6	C1	C7	110.746	C6	C1	C8	110.746
C7	C1	C8	110.004	H9	C6	H10	108.818
H11	C7	H13	108.018	H11	C7	H15	108.034
H12	C8	H14	108.018	H12	C8	H16	108.034
H13	C7	H15	107.853	H14	C8	H16	107.853
H17	C2	H18	108.124

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.038
2	C	-0.311
3	H	0.100
4	S	-0.189
5	H	0.086
6	C	-0.160
7	C	-0.303
8	C	-0.303
9	H	0.116
10	H	0.116
11	H	0.097
12	H	0.097
13	H	0.114
14	H	0.114
15	H	0.096
16	H	0.096
17	H	0.098
18	H	0.098

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.736	1.204	0.000
y	1.204	11.946	0.000
z	0.000	0.000	10.488

<r²> (average value of r²) Å²

<r²>	243.466
(<r²>)^1/2	15.603

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

using model chemistry: B2PLYP/cc-pVTZ

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: B2PLYP/cc-pVTZ

States and conformations

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