CCCBDB calculation results Page

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

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-590.917631
Energy at 298.15K	-590.931018
Nuclear repulsion energy	317.315699

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	2953	47.29
2	A'	3258	2940	76.42
3	A'	3248	2932	0.95
4	A'	3229	2914	22.76
5	A'	3199	2888	10.82
6	A'	3188	2877	21.65
7	A'	2890	2609	18.52
8	A'	1687	1523	16.84
9	A'	1680	1516	11.25
10	A'	1659	1497	0.04
11	A'	1644	1484	6.57
12	A'	1597	1441	8.67
13	A'	1568	1415	13.04
14	A'	1460	1318	16.26
15	A'	1393	1257	17.74
16	A'	1343	1213	12.29
17	A'	1175	1060	0.50
18	A'	1065	961	0.58
19	A'	1005	907	1.25
20	A'	953	860	6.23
21	A'	811	732	4.35
22	A'	724	654	0.18
23	A'	490	442	1.08
24	A'	420	380	0.09
25	A'	345	312	0.59
26	A'	293	265	0.02
27	A'	222	200	1.51
28	A"	3279	2960	24.48
29	A"	3266	2948	2.90
30	A"	3251	2934	34.73
31	A"	3246	2930	0.34
32	A"	3193	2882	31.11
33	A"	1678	1515	8.28
34	A"	1658	1496	0.01
35	A"	1654	1493	0.29
36	A"	1572	1419	15.02
37	A"	1436	1296	2.29
38	A"	1279	1155	3.39
39	A"	1170	1056	1.26
40	A"	1083	977	0.00
41	A"	1029	929	0.00
42	A"	954	861	2.49
43	A"	442	399	0.02
44	A"	364	328	0.11
45	A"	310	280	0.00
46	A"	263	238	0.21
47	A"	169	153	11.27
48	A"	62	56	15.32

Unscaled Zero Point Vibrational Energy (zpe) 37586.2 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 33925.3 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/3-21G*

A	B	C
0.14450	0.05667	0.05633

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

Geometric Data calculated at HF/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.794	0.000
C2	-0.953	2.008	0.000
H3	-0.381	2.930	0.000
S4	0.088	-2.029	0.000
H5	-0.944	-2.864	0.000
C6	-0.886	-0.475	0.000
C7	0.881	0.847	1.263
C8	0.881	0.847	-1.263
H9	-1.516	-0.463	0.879
H10	-1.516	-0.463	-0.879
H11	1.449	1.772	1.277
H12	1.449	1.772	-1.277
H13	1.578	0.019	1.294
H14	1.578	0.019	-1.294
H15	0.268	0.810	2.157
H16	0.268	0.810	-2.157
H17	-1.586	2.001	-0.881
H18	-1.586	2.001	0.881

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5432	2.1698	2.8246	3.7773	1.5476	1.5402	1.5402	2.1569	2.1569	2.1644	2.1644	2.1826	2.1826	2.1739	2.1739	2.1791	2.1791
C2	1.5432		1.0848	4.1692	4.8715	2.4838	2.5102	2.5102	2.6829	2.6829	2.7297	2.7297	3.4687	3.4687	2.7530	2.7530	1.0851	1.0851
H3	2.1698	1.0848		4.9814	5.8208	3.4421	2.7427	2.7427	3.6845	3.6845	2.5139	2.5139	3.7394	3.7394	3.0935	3.0935	1.7584	1.7584
S4	2.8246	4.1692	4.9814		1.3270	1.8343	3.2402	3.2402	2.4079	2.4079	4.2343	4.2343	2.8447	2.8447	3.5704	3.5704	4.4519	4.4519
H5	3.7773	4.8715	5.8208	1.3270		2.3894	4.3239	4.3239	2.6194	2.6194	5.3704	5.3704	4.0432	4.0432	4.4292	4.4292	4.9849	4.9849
C6	1.5476	2.4838	3.4421	1.8343	2.3894		2.5425	2.5425	1.0818	1.0818	3.4826	3.4826	2.8267	2.8267	2.7634	2.7634	2.7193	2.7193
C7	1.5402	2.5102	2.7427	3.2402	4.3239	2.5425		2.5250	2.7584	3.4713	1.0849	2.7613	1.0830	2.7763	1.0851	3.4745	3.4654	2.7498
C8	1.5402	2.5102	2.7427	3.2402	4.3239	2.5425	2.5250		3.4713	2.7584	2.7613	1.0849	2.7763	1.0830	3.4745	1.0851	2.7498	3.4654
H9	2.1569	2.6829	3.6845	2.4079	2.6194	1.0818	2.7584	3.4713		1.7587	3.7339	4.2934	3.1587	3.8117	2.5371	3.7450	3.0289	2.4650
H10	2.1569	2.6829	3.6845	2.4079	2.6194	1.0818	3.4713	2.7584	1.7587		4.2934	3.7339	3.8117	3.1587	3.7450	2.5371	2.4650	3.0289
H11	2.1644	2.7297	2.5139	4.2343	5.3704	3.4826	1.0849	2.7613	3.7339	4.2934		2.5535	1.7570	3.1138	1.7591	3.7566	3.7307	3.0693
H12	2.1644	2.7297	2.5139	4.2343	5.3704	3.4826	2.7613	1.0849	4.2934	3.7339	2.5535		3.1138	1.7570	3.7566	1.7591	3.0693	3.7307
H13	2.1826	3.4687	3.7394	2.8447	4.0432	2.8267	1.0830	2.7763	3.1587	3.8117	1.7570	3.1138		2.5880	1.7567	3.7752	4.3205	3.7562
H14	2.1826	3.4687	3.7394	2.8447	4.0432	2.8267	2.7763	1.0830	3.8117	3.1587	3.1138	1.7570	2.5880		3.7752	1.7567	3.7562	4.3205
H15	2.1739	2.7530	3.0935	3.5704	4.4292	2.7634	1.0851	3.4745	2.5371	3.7450	1.7591	3.7566	1.7567	3.7752		4.3146	3.7531	2.5469
H16	2.1739	2.7530	3.0935	3.5704	4.4292	2.7634	3.4745	1.0851	3.7450	2.5371	3.7566	1.7591	3.7752	1.7567	4.3146		2.5469	3.7531
H17	2.1791	1.0851	1.7584	4.4519	4.9849	2.7193	3.4654	2.7498	3.0289	2.4650	3.7307	3.0693	4.3205	3.7562	3.7531	2.5469		1.7613
H18	2.1791	1.0851	1.7584	4.4519	4.9849	2.7193	2.7498	3.4654	2.4650	3.0289	3.0693	3.7307	3.7562	4.3205	2.5469	3.7531	1.7613

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	110.093	C1	C2	H17	110.813
C1	C2	H18	110.813	C1	C6	S4	113.001
C1	C6	H9	108.943	C1	C6	H10	108.943
C1	C7	H11	109.864	C1	C7	H13	111.428
C1	C7	H15	110.607	C1	C8	H12	109.864
C1	C8	H14	111.428	C1	C8	H16	110.607
C2	C1	C6	106.953	C2	C1	C7	108.996
C2	C1	C8	108.996	H3	C2	H17	108.265
H3	C2	H18	108.265	S4	C6	H9	108.558
S4	C6	H10	108.558	H5	S4	C6	96.882
C6	C1	C7	110.850	C6	C1	C8	110.850
C7	C1	C8	110.110	H9	C6	H10	108.760
H11	C7	H13	108.289	H11	C7	H15	108.320
H12	C8	H14	108.289	H12	C8	H16	108.320
H13	C7	H15	108.242	H14	C8	H16	108.242
H17	C2	H18	108.510

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG
1	C	-0.279	0.744
2	C	-0.511	-0.388
3	H	0.204	0.084
4	S	-0.067	-0.381
5	H	0.117	0.233
6	C	-0.511	-0.429
7	C	-0.524	-0.429
8	C	-0.524	-0.429
9	H	0.232	0.145
10	H	0.232	0.145
11	H	0.199	0.081
12	H	0.199	0.081
13	H	0.221	0.122
14	H	0.221	0.122
15	H	0.198	0.079
16	H	0.198	0.079
17	H	0.198	0.071
18	H	0.198	0.071

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

	x	y	z	Total
	-1.379	1.068	0.000	1.744
CHELPG	-1.413	1.015	0.000	1.740
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.071	3.248	0.000
y	3.248	-48.518	0.000
z	0.000	0.000	-49.744

Traceless
	x	y	z
x	2.059	3.248	0.000
y	3.248	-0.110	0.000
z	0.000	0.000	-1.949

Polar
3z²-r²	-3.899
x²-y²	1.446
xy	3.248
xz	0.000
yz	0.000

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

	x	y	z
x	8.795	-0.019	0.000
y	-0.019	11.071	0.000
z	0.000	0.000	8.171

<r²> (average value of r²) Å²

<r²>	244.616
(<r²>)^1/2	15.640

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

using model chemistry: HF/3-21G*

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/3-21G*

States and conformations

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