CCCBDB calculation results Page

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

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-593.837179
Energy at 298.15K	-593.850484
HF Energy	-593.837179
Nuclear repulsion energy	317.207413

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	2951	66.60
2	A'	3269	2937	106.25
3	A'	3259	2928	3.16
4	A'	3241	2912	31.75
5	A'	3209	2883	14.35
6	A'	3196	2872	27.80
7	A'	2913	2617	26.63
8	A'	1663	1495	9.91
9	A'	1657	1489	5.61
10	A'	1636	1470	1.52
11	A'	1629	1464	4.54
12	A'	1588	1427	6.35
13	A'	1557	1399	3.78
14	A'	1466	1317	26.71
15	A'	1400	1258	13.37
16	A'	1343	1206	15.96
17	A'	1157	1040	0.56
18	A'	1053	946	0.94
19	A'	1012	909	0.58
20	A'	967	869	5.84
21	A'	831	747	5.09
22	A'	738	663	0.54
23	A'	491	441	2.05
24	A'	421	378	0.29
25	A'	342	307	0.48
26	A'	289	259	0.01
27	A'	217	195	1.66
28	A"	3291	2957	36.30
29	A"	3278	2945	3.77
30	A"	3261	2930	47.11
31	A"	3256	2926	0.81
32	A"	3201	2876	41.01
33	A"	1655	1487	4.28
34	A"	1633	1467	0.02
35	A"	1629	1464	0.20
36	A"	1562	1403	6.57
37	A"	1431	1286	1.03
38	A"	1268	1139	2.28
39	A"	1154	1037	0.96
40	A"	1054	947	0.00
41	A"	1024	920	0.00
42	A"	957	860	1.38
43	A"	443	398	0.01
44	A"	356	320	0.13
45	A"	301	270	0.00
46	A"	245	220	0.33
47	A"	164	147	12.38
48	A"	67	60	13.72

Unscaled Zero Point Vibrational Energy (zpe) 37528.1 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 33719.0 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 HF/6-31G*

A	B	C
0.14477	0.05647	0.05607

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

Geometric Data calculated at HF/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.678	0.415	0.000
C2	1.195	1.863	0.000
H3	2.280	1.881	0.000
S4	-1.692	-1.142	0.000
H5	-2.937	-0.684	0.000
C6	-0.862	0.494	0.000
C7	1.195	-0.299	1.258
C8	1.195	-0.299	-1.258
H9	-1.193	1.037	0.877
H10	-1.193	1.037	-0.877
H11	2.280	-0.275	1.284
H12	2.280	-0.275	-1.284
H13	0.887	-1.338	1.289
H14	0.887	-1.338	-1.289
H15	0.829	0.183	2.160
H16	0.829	0.183	-2.160
H17	0.856	2.405	-0.878
H18	0.856	2.405	0.878

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5378	2.1719	2.8353	3.7781	1.5421	1.5359	1.5359	2.1576	2.1576	2.1660	2.1660	2.1860	2.1860	2.1774	2.1774	2.1824	2.1824
C2	1.5378		1.0856	4.1669	4.8540	2.4713	2.5018	2.5018	2.6746	2.6746	2.7201	2.7201	3.4649	3.4649	2.7608	2.7608	1.0861	1.0861
H3	2.1719	1.0856		4.9915	5.8137	3.4352	2.7412	2.7412	3.6804	3.6804	2.5095	2.5095	3.7374	3.7374	3.1071	3.1071	1.7536	1.7536
S4	2.8353	4.1669	4.9915		1.3262	1.8339	3.2594	3.2594	2.4007	2.4007	4.2632	4.2632	2.8892	2.8892	3.5741	3.5741	4.4544	4.4544
H5	3.7781	4.8540	5.8137	1.3262		2.3857	4.3358	4.3358	2.6023	2.6023	5.3880	5.3880	4.0871	4.0871	4.4270	4.4270	4.9698	4.9698
C6	1.5421	2.4713	3.4352	1.8339	2.3857		2.5381	2.5381	1.0829	1.0829	3.4805	3.4805	2.8417	2.8417	2.7608	2.7608	2.7158	2.7158
C7	1.5359	2.5018	2.7412	3.2594	4.3358	2.5381		2.5152	2.7625	3.4701	1.0859	2.7635	1.0839	2.7677	1.0863	3.4704	3.4627	2.7519
C8	1.5359	2.5018	2.7412	3.2594	4.3358	2.5381	2.5152		3.4701	2.7625	2.7635	1.0859	2.7677	1.0839	3.4704	1.0863	2.7519	3.4627
H9	2.1576	2.6746	3.6804	2.4007	2.6023	1.0829	2.7625	3.4701		1.7534	3.7348	4.2954	3.1832	3.8281	2.5424	3.7467	3.0247	2.4637
H10	2.1576	2.6746	3.6804	2.4007	2.6023	1.0829	3.4701	2.7625	1.7534		4.2954	3.7348	3.8281	3.1832	3.7467	2.5424	2.4637	3.0247
H11	2.1660	2.7201	2.5095	4.2632	5.3880	3.4805	1.0859	2.7635	3.7348	4.2954		2.5676	1.7527	3.1133	1.7556	3.7646	3.7264	3.0622
H12	2.1660	2.7201	2.5095	4.2632	5.3880	3.4805	2.7635	1.0859	4.2954	3.7348	2.5676		3.1133	1.7527	3.7646	1.7556	3.0622	3.7264
H13	2.1860	3.4649	3.7374	2.8892	4.0871	2.8417	1.0839	2.7677	3.1832	3.8281	1.7527	3.1133		2.5785	1.7533	3.7698	4.3254	3.7657
H14	2.1860	3.4649	3.7374	2.8892	4.0871	2.8417	2.7677	1.0839	3.8281	3.1832	3.1133	1.7527	2.5785		3.7698	1.7533	3.7657	4.3254
H15	2.1774	2.7608	3.1071	3.5741	4.4270	2.7608	1.0863	3.4704	2.5424	3.7467	1.7556	3.7646	1.7533	3.7698		4.3194	3.7639	2.5654
H16	2.1774	2.7608	3.1071	3.5741	4.4270	2.7608	3.4704	1.0863	3.7467	2.5424	3.7646	1.7556	3.7698	1.7533	4.3194		2.5654	3.7639
H17	2.1824	1.0861	1.7536	4.4544	4.9698	2.7158	3.4627	2.7519	3.0247	2.4637	3.7264	3.0622	4.3254	3.7657	3.7639	2.5654		1.7562
H18	2.1824	1.0861	1.7536	4.4544	4.9698	2.7158	2.7519	3.4627	2.4637	3.0247	3.0622	3.7264	3.7657	4.3254	2.5654	3.7639	1.7562

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	110.583	C1	C2	H17	111.399
C1	C2	H18	111.399	C1	C6	S4	113.965
C1	C6	H9	109.304	C1	C6	H10	109.304
C1	C7	H11	110.227	C1	C7	H13	111.951
C1	C7	H15	111.111	C1	C8	H12	110.227
C1	C8	H14	111.951	C1	C8	H16	111.111
C2	C1	C6	106.715	C2	C1	C7	108.960
C2	C1	C8	108.960	H3	C2	H17	107.696
H3	C2	H18	107.696	S4	C6	H9	107.999
S4	C6	H10	107.999	H5	S4	C6	96.726
C6	C1	C7	111.093	C6	C1	C8	111.093
C7	C1	C8	109.925	H9	C6	H10	108.108
H11	C7	H13	107.763	H11	C7	H15	107.847
H12	C8	H14	107.763	H12	C8	H16	107.847
H13	C7	H15	107.779	H14	C8	H16	107.779
H17	C2	H18	107.901

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.051
2	C	-0.466
3	H	0.167
4	S	-0.070
5	H	0.087
6	C	-0.444
7	C	-0.468
8	C	-0.468
9	H	0.192
10	H	0.192
11	H	0.160
12	H	0.160
13	H	0.183
14	H	0.183
15	H	0.160
16	H	0.160
17	H	0.161
18	H	0.161

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

	x	y	z	Total
	0.184	1.769	0.000	1.779
CHELPG	-1.441	1.007	0.000	1.758
AIM
ESP	-1.449	1.070	0.000	1.801

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.011	-2.253	0.024
y	-2.253	-50.234	0.001
z	0.024	0.001	-49.569

Traceless
	x	y	z
x	4.890	-2.253	0.024
y	-2.253	-2.943	0.001
z	0.024	0.001	-1.947

Polar
3z²-r²	-3.893
x²-y²	5.222
xy	-2.253
xz	0.024
yz	0.001

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

	x	y	z
x	10.767	1.043	0.002
y	1.043	9.853	-0.001
z	0.002	-0.001	8.707

<r²> (average value of r²) Å²

<r²>	245.184
(<r²>)^1/2	15.658

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

using model chemistry: HF/6-31G*

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: HF/6-31G*

States and conformations

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