CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-595.958834
Energy at 298.15K
HF Energy	-595.958834
Nuclear repulsion energy	317.393409

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	2992	52.63
2	A'	3123	2987	69.08
3	A'	3117	2982	0.41
4	A'	3068	2935	26.38
5	A'	3047	2915	12.26
6	A'	3038	2906	27.38
7	A'	2764	2644	5.21
8	A'	1521	1455	13.92
9	A'	1510	1444	11.55
10	A'	1486	1422	0.10
11	A'	1479	1415	5.12
12	A'	1434	1372	11.79
13	A'	1402	1341	12.17
14	A'	1330	1272	16.82
15	A'	1288	1232	11.40
16	A'	1232	1178	15.23
17	A'	1056	1010	0.17
18	A'	970	928	0.74
19	A'	943	902	0.90
20	A'	888	850	7.10
21	A'	785	751	3.84
22	A'	705	675	0.23
23	A'	457	437	1.85
24	A'	401	384	0.30
25	A'	322	308	0.32
26	A'	239	229	0.07
27	A'	196	187	1.42
28	A"	3127	2991	40.26
29	A"	3124	2988	0.44
30	A"	3117	2982	13.90
31	A"	3113	2978	11.41
32	A"	3042	2910	33.43
33	A"	1507	1441	8.23
34	A"	1485	1420	0.14
35	A"	1477	1413	0.00
36	A"	1409	1348	14.98
37	A"	1318	1260	0.37
38	A"	1163	1113	4.87
39	A"	1050	1004	1.58
40	A"	966	924	0.00
41	A"	951	910	0.30
42	A"	890	851	3.23
43	A"	422	404	0.00
44	A"	336	321	0.16
45	A"	264	253	0.00
46	A"	191	183	0.73
47	A"	126	121	10.02
48	A"	32i	31i	17.22

Unscaled Zero Point Vibrational Energy (zpe) 34987.3 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 33465.4 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 wB97X-D/6-311G**

A	B	C
0.14492	0.05688	0.05651

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.676	0.417	0.000
C2	1.193	1.864	0.000
H3	2.287	1.881	0.000
S4	-1.686	-1.149	0.000
H5	-2.946	-0.684	0.000
C6	-0.864	0.496	0.000
C7	1.193	-0.295	1.258
C8	1.193	-0.295	-1.258
H9	-1.197	1.041	0.886
H10	-1.197	1.041	-0.886
H11	2.287	-0.270	1.286
H12	2.287	-0.270	-1.286
H13	0.881	-1.341	1.291
H14	0.881	-1.341	-1.291
H15	0.822	0.193	2.165
H16	0.822	0.193	-2.165
H17	0.850	2.408	-0.886
H18	0.850	2.408	0.886

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5367	2.1762	2.8350	3.7862	1.5424	1.5352	1.5352	2.1641	2.1641	2.1720	2.1720	2.1912	2.1912	2.1814	2.1814	2.1855	2.1855
C2	1.5367		1.0939	4.1683	4.8609	2.4711	2.4989	2.4989	2.6790	2.6790	2.7209	2.7209	3.4699	3.4699	2.7604	2.7604	1.0943	1.0943
H3	2.1762	1.0939		4.9969	5.8278	3.4421	2.7407	2.7407	3.6917	3.6917	2.5055	2.5055	3.7448	3.7448	3.1118	3.1118	1.7683	1.7683
S4	2.8350	4.1683	4.9969		1.3429	1.8389	3.2567	3.2567	2.4126	2.4126	4.2675	4.2675	2.8807	2.8807	3.5748	3.5748	4.4576	4.4576
H5	3.7862	4.8609	5.8278	1.3429		2.3930	4.3439	4.3439	2.6114	2.6114	5.4043	5.4043	4.0927	4.0927	4.4332	4.4332	4.9753	4.9753
C6	1.5424	2.4711	3.4421	1.8389	2.3930		2.5377	2.5377	1.0925	1.0925	3.4878	3.4878	2.8438	2.8438	2.7606	2.7606	2.7165	2.7165
C7	1.5352	2.4989	2.7407	3.2567	4.3439	2.5377		2.5161	2.7630	3.4778	1.0939	2.7688	1.0924	2.7733	1.0944	3.4773	3.4665	2.7493
C8	1.5352	2.4989	2.7407	3.2567	4.3439	2.5377	2.5161		3.4778	2.7630	2.7688	1.0939	2.7733	1.0924	3.4773	1.0944	2.7493	3.4665
H9	2.1641	2.6790	3.6917	2.4126	2.6114	1.0925	2.7630	3.4778		1.7729	3.7431	4.3092	3.1868	3.8385	2.5356	3.7557	3.0332	2.4615
H10	2.1641	2.6790	3.6917	2.4126	2.6114	1.0925	3.4778	2.7630	1.7729		4.3092	3.7431	3.8385	3.1868	3.7557	2.5356	2.4615	3.0332
H11	2.1720	2.7209	2.5055	4.2675	5.4043	3.4878	1.0939	2.7688	3.7431	4.3092		2.5712	1.7670	3.1245	1.7698	3.7769	3.7346	3.0645
H12	2.1720	2.7209	2.5055	4.2675	5.4043	3.4878	2.7688	1.0939	4.3092	3.7431	2.5712		3.1245	1.7670	3.7769	1.7698	3.0645	3.7346
H13	2.1912	3.4699	3.7448	2.8807	4.0927	2.8438	1.0924	2.7733	3.1868	3.8385	1.7670	3.1245		2.5824	1.7660	3.7816	4.3352	3.7706
H14	2.1912	3.4699	3.7448	2.8807	4.0927	2.8438	2.7733	1.0924	3.8385	3.1868	3.1245	1.7670	2.5824		3.7816	1.7660	3.7706	4.3352
H15	2.1814	2.7604	3.1118	3.5748	4.4332	2.7606	1.0944	3.4773	2.5356	3.7557	1.7698	3.7769	1.7660	3.7816		4.3298	3.7702	2.5579
H16	2.1814	2.7604	3.1118	3.5748	4.4332	2.7606	3.4773	1.0944	3.7557	2.5356	3.7769	1.7698	3.7816	1.7660	4.3298		2.5579	3.7702
H17	2.1855	1.0943	1.7683	4.4576	4.9753	2.7165	3.4665	2.7493	3.0332	2.4615	3.7346	3.0645	4.3352	3.7706	3.7702	2.5579		1.7719
H18	2.1855	1.0943	1.7683	4.4576	4.9753	2.7165	2.7493	3.4665	2.4615	3.0332	3.0645	3.7346	3.7706	4.3352	2.5579	3.7702	1.7719

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	110.508	C1	C2	H17	111.218
C1	C2	H18	111.218	C1	C6	S4	113.659
C1	C6	H9	109.243	C1	C6	H10	109.243
C1	C7	H11	110.280	C1	C7	H13	111.900
C1	C7	H15	110.996	C1	C8	H12	110.280
C1	C8	H14	111.900	C1	C8	H16	110.996
C2	C1	C6	106.745	C2	C1	C7	108.874
C2	C1	C8	108.874	H3	C2	H17	107.823
H3	C2	H18	107.823	S4	C6	H9	108.055
S4	C6	H10	108.055	H5	S4	C6	96.292
C6	C1	C7	111.090	C6	C1	C8	111.090
C7	C1	C8	110.065	H9	C6	H10	108.459
H11	C7	H13	107.842	H11	C7	H15	107.947
H12	C8	H14	107.842	H12	C8	H16	107.947
H13	C7	H15	107.724	H14	C8	H16	107.724
H17	C2	H18	108.109

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.290
2	C	-0.275
3	H	0.122
4	S	-0.053
5	H	0.076
6	C	-0.352
7	C	-0.265
8	C	-0.265
9	H	0.162
10	H	0.162
11	H	0.117
12	H	0.117
13	H	0.138
14	H	0.138
15	H	0.117
16	H	0.117
17	H	0.118
18	H	0.118

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.157	1.682	0.000	1.690
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.654	-2.097	0.000
y	-2.097	-49.912	0.000
z	0.000	0.000	-49.459

Traceless
	x	y	z
x	5.032	-2.097	0.000
y	-2.097	-2.856	0.000
z	0.000	0.000	-2.176

Polar
3z²-r²	-4.352
x²-y²	5.259
xy	-2.097
xz	0.000
yz	0.000

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

	x	y	z
x	12.191	1.164	0.000
y	1.164	11.414	0.000
z	0.000	0.000	9.805

<r²> (average value of r²) Å²

<r²>	243.841
(<r²>)^1/2	15.615

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

using model chemistry: wB97X-D/6-311G**

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: wB97X-D/6-311G**

States and conformations

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