CCCBDB calculation results Page

using model chemistry: LSDA/6-311G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	no

State

Conformation

minimum conformation

conformer description

state description

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at LSDA/6-311G**

Rotational Constants (cm^-1) from geometry optimized at LSDA/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at LSDA/6-311G**

	hartrees
Energy at 0K	-593.899301
Energy at 298.15K	-593.889623
Nuclear repulsion energy	320.770637

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 LSDA/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3047	3010	14.12
2	A	3040	3003	31.67
3	A	3038	3001	11.01
4	A	3037	2999	22.79
5	A	3035	2997	6.08
6	A	3032	2995	8.06
7	A	3030	2993	12.20
8	A	2972	2935	21.73
9	A	2958	2921	11.43
10	A	2952	2916	16.77
11	A	2950	2914	20.66
12	A	2632	2600	1.90
13	A	1444	1426	21.92
14	A	1432	1414	12.89
15	A	1427	1409	9.37
16	A	1406	1388	0.73
17	A	1403	1386	0.33
18	A	1393	1376	0.47
19	A	1389	1372	3.71
20	A	1348	1332	20.29
21	A	1327	1311	31.17
22	A	1322	1306	23.69
23	A	1269	1253	2.40
24	A	1261	1246	8.56
25	A	1249	1234	7.90
26	A	1184	1170	17.38
27	A	1108	1094	4.28
28	A	1007	995	1.25
29	A	1001	989	0.44
30	A	942	930	6.04
31	A	925	914	1.87
32	A	922	911	1.07
33	A	911	900	0.10
34	A	878	867	8.27
35	A	822	812	4.58
36	A	778	768	4.63
37	A	716	707	0.30
38	A	447	441	1.18
39	A	392	387	0.18
40	A	377	373	0.38
41	A	328	324	0.21
42	A	308	304	0.42
43	A	275	272	0.13
44	A	265	262	0.32
45	A	221	218	0.03
46	A	207	205	0.90
47	A	124	122	2.24
48	A	92	91	21.38

Unscaled Zero Point Vibrational Energy (zpe) 33811.0 cm^-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 33395.1 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 LSDA/6-311G**

A	B	C
0.14801	0.05874	0.05846

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

Geometric Data calculated at LSDA/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.785	0.002	0.008
C2	2.008	-0.697	-0.552
H3	2.927	-0.182	-0.227
S4	-1.988	0.071	-0.015
H5	-2.727	-1.056	0.135
C6	-0.434	-0.770	-0.469
C7	0.729	1.425	-0.512
C8	0.850	0.006	1.521
H9	-0.394	-0.879	-1.566
H10	-0.431	-1.775	-0.017
H11	1.631	1.982	-0.211
H12	1.723	0.582	1.868
H13	-0.146	1.964	-0.110
H14	-0.059	0.453	1.953
H15	0.665	1.443	-1.613
H16	0.944	-1.022	1.911
H17	2.064	-1.742	-0.202
H18	1.994	-0.703	-1.655

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5156	2.1630	2.7743	3.6707	1.5201	1.5153	1.5142	2.1547	2.1535	2.1644	2.1625	2.1745	2.1678	2.1725	2.1673	2.1727	2.1733
C2	1.5156		1.1025	4.1043	4.7982	2.4445	2.4769	2.4756	2.6133	2.7191	2.7268	2.7518	3.4514	3.4451	2.7403	2.7026	1.1033	1.1032
H3	2.1630	1.1025		4.9267	5.7332	3.4211	2.7377	2.7210	3.6480	3.7222	2.5234	2.5346	3.7505	3.7518	3.1118	3.0348	1.7824	1.7836
S4	2.7743	4.1043	4.9267		1.3565	1.8244	3.0763	3.2284	2.4181	2.4158	4.0976	4.1933	2.6428	2.7825	3.3877	3.6751	4.4430	4.3753
H5	3.6707	4.7982	5.7332	1.3565		2.3884	4.3037	3.9809	2.8928	2.4116	5.3244	5.0493	3.9804	3.5639	4.5622	4.0787	4.8516	5.0613
C6	1.5201	2.4445	3.4211	1.8244	2.3884		2.4845	2.4920	1.1031	1.1017	3.4509	3.4560	2.7724	2.7389	2.7237	2.7618	2.6934	2.7030
C7	1.5153	2.4769	2.7377	3.0763	4.3037	2.4845		2.4823	2.7705	3.4391	1.1023	2.7138	1.1039	2.7651	1.1032	3.4505	3.4497	2.7257
C8	1.5142	2.4756	2.7210	3.2284	3.9809	2.4920	2.4823		3.4434	2.6788	2.7418	1.1022	2.7367	1.1019	3.4533	1.1034	2.7375	3.4488
H9	2.1547	2.6133	3.6480	2.4181	2.8928	1.1031	2.7705	3.4434		1.7898	3.7578	4.2904	3.2028	3.7772	2.5525	3.7282	2.9400	2.3958
H10	2.1535	2.7191	3.7222	2.4158	2.4116	1.1017	3.4391	2.6788	1.7898		4.2903	3.7078	3.7509	2.9970	3.7559	2.4848	2.5012	3.1158
H11	2.1644	2.7268	2.5234	4.0976	5.3244	3.4509	1.1023	2.7418	3.7578	4.2903		2.5088	1.7801	3.1437	1.7861	3.7423	3.7491	3.0703
H12	2.1625	2.7518	2.5346	4.1933	5.0493	3.4560	2.7138	1.1022	4.2904	3.7078	2.5088		3.0528	1.7892	3.7395	1.7839	3.1308	3.7598
H13	2.1745	3.4514	3.7505	2.6428	3.9804	2.7724	1.1039	2.7367	3.2028	3.7509	1.7801	3.0528		2.5595	1.7853	3.7673	4.3153	3.7516
H14	2.1678	3.4451	3.7518	2.7825	3.5639	2.7389	2.7651	1.1019	3.7772	2.9970	3.1437	1.7892	2.5595		3.7719	1.7842	3.7374	4.3091
H15	2.1725	2.7403	3.1118	3.3877	4.5622	2.7237	1.1032	3.4533	2.5525	3.7559	1.7861	3.7395	1.7853	3.7719		4.3105	3.7538	2.5245
H16	2.1673	2.7026	3.0348	3.6751	4.0787	2.7618	3.4505	1.1034	3.7282	2.4848	3.7423	1.7839	3.7673	1.7842	4.3105		2.4976	3.7310
H17	2.1727	1.1033	1.7824	4.4430	4.8516	2.6934	3.4497	2.7375	2.9400	2.5012	3.7491	3.1308	4.3153	3.7374	3.7538	2.4976		1.7871
H18	2.1733	1.1032	1.7836	4.3753	5.0613	2.7030	2.7257	3.4488	2.3958	3.1158	3.0703	3.7598	3.7516	4.3091	2.5245	3.7310	1.7871

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	110.423	C1	C2	H17	111.146
C1	C2	H18	111.202	C1	C6	S4	111.771
C1	C6	H9	109.424	C1	C6	H10	109.402
C1	C7	H11	110.559	C1	C7	H13	111.266
C1	C7	H15	111.157	C1	C8	H12	110.497
C1	C8	H14	110.934	C1	C8	H16	110.806
C2	C1	C6	107.268	C2	C1	C7	109.613
C2	C1	C8	109.584	H3	C2	H17	107.821
H3	C2	H18	107.934	S4	C6	H9	108.877
S4	C6	H10	108.772	H5	S4	C6	96.217
C6	C1	C7	109.865	C6	C1	C8	110.424
C7	C1	C8	110.041	H9	C6	H10	108.535
H11	C7	H13	107.581	H11	C7	H15	108.160
H12	C8	H14	108.534	H12	C8	H16	107.961
H13	C7	H15	107.976	H14	C8	H16	108.006
H17	C2	H18	108.183

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.351
2	C	-0.351
3	H	0.154
4	S	-0.051
5	H	0.106
6	C	-0.446
7	C	-0.354
8	C	-0.333
9	H	0.200
10	H	0.193
11	H	0.151
12	H	0.148
13	H	0.169
14	H	0.174
15	H	0.153
16	H	0.142
17	H	0.148
18	H	0.149

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

	x	y	z	Total
	1.041	-1.258	-0.101	1.636
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.011	3.332	-0.802
y	3.332	-46.840	0.101
z	-0.802	0.101	-49.812

Traceless
	x	y	z
x	-0.684	3.332	-0.802
y	3.332	2.571	0.101
z	-0.802	0.101	-1.887

Polar
3z²-r²	-3.774
x²-y²	-2.170
xy	3.332
xz	-0.802
yz	0.101

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

	x	y	z
x	13.785	0.001	-0.186
y	0.001	11.068	0.045
z	-0.186	0.045	10.484

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

	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: LSDA/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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