CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-594.685667
Energy at 298.15K	-594.698723
HF Energy	-593.836017
Nuclear repulsion energy	317.496812

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	2991	40.90
2	A'	3174	2979	61.69
3	A'	3168	2974	0.94
4	A'	3118	2927	23.22
5	A'	3099	2908	8.72
6	A'	3089	2899	18.18
7	A'	2758	2589	21.31
8	A'	1577	1480	14.41
9	A'	1569	1473	8.11
10	A'	1549	1454	0.91
11	A'	1542	1447	5.32
12	A'	1492	1400	8.90
13	A'	1463	1373	8.93
14	A'	1386	1301	16.21
15	A'	1341	1259	10.03
16	A'	1280	1202	14.21
17	A'	1091	1024	0.20
18	A'	1003	942	0.55
19	A'	977	917	0.90
20	A'	922	865	6.36
21	A'	813	763	1.74
22	A'	724	680	0.24
23	A'	474	445	1.25
24	A'	408	383	0.28
25	A'	332	312	0.28
26	A'	276	259	0.04
27	A'	212	199	1.50
28	A"	3183	2988	7.24
29	A"	3175	2980	38.21
30	A"	3168	2973	5.34
31	A"	3166	2972	4.78
32	A"	3094	2904	25.44
33	A"	1567	1471	6.29
34	A"	1547	1452	0.00
35	A"	1542	1448	0.25
36	A"	1467	1377	13.22
37	A"	1364	1280	0.35
38	A"	1199	1125	2.84
39	A"	1090	1023	0.72
40	A"	995	934	0.00
41	A"	981	921	0.30
42	A"	922	865	1.81
43	A"	428	402	0.00
44	A"	348	326	0.08
45	A"	287	269	0.01
46	A"	237	222	0.07
47	A"	159	149	11.80
48	A"	63	59	13.30

Unscaled Zero Point Vibrational Energy (zpe) 36000.5 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 33790.1 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 MP3/6-31G*

A	B	C
0.14497	0.05698	0.05659

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

Geometric Data calculated at MP3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.668	0.424	0.000
C2	1.182	1.872	0.000
H3	2.277	1.886	0.000
S4	-1.663	-1.160	0.000
H5	-2.925	-0.700	0.000
C6	-0.870	0.495	0.000
C7	1.182	-0.290	1.256
C8	1.182	-0.290	-1.256
H9	-1.200	1.043	0.887
H10	-1.200	1.043	-0.887
H11	2.277	-0.270	1.279
H12	2.277	-0.270	-1.279
H13	0.861	-1.335	1.286
H14	0.861	-1.335	-1.286
H15	0.814	0.202	2.163
H16	0.814	0.202	-2.163
H17	0.837	2.413	-0.888
H18	0.837	2.413	0.888

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5358	2.1743	2.8180	3.7651	1.5392	1.5341	1.5341	2.1585	2.1585	2.1697	2.1697	2.1882	2.1882	2.1796	2.1796	2.1842	2.1842
C2	1.5358		1.0953	4.1571	4.8460	2.4708	2.5003	2.5003	2.6735	2.6735	2.7244	2.7244	3.4702	3.4702	2.7571	2.7571	1.0958	1.0958
H3	2.1743	1.0953		4.9802	5.8101	3.4409	2.7414	2.7414	3.6864	3.6864	2.5075	2.5075	3.7471	3.7471	3.1077	3.1077	1.7724	1.7724
S4	2.8180	4.1571	4.9802		1.3438	1.8348	3.2291	3.2291	2.4196	2.4196	4.2365	4.2365	2.8378	2.8378	3.5592	3.5592	4.4495	4.4495
H5	3.7651	4.8460	5.8101	1.3438		2.3777	4.3148	4.3148	2.6082	2.6082	5.3745	5.3745	4.0488	4.0488	4.4131	4.4131	4.9628	4.9628
C6	1.5392	2.4708	3.4409	1.8348	2.3777		2.5307	2.5307	1.0941	1.0941	3.4819	3.4819	2.8282	2.8282	2.7568	2.7568	2.7162	2.7162
C7	1.5341	2.5003	2.7414	3.2291	4.3148	2.5307		2.5126	2.7548	3.4709	1.0954	2.7616	1.0939	2.7677	1.0958	3.4745	3.4675	2.7500
C8	1.5341	2.5003	2.7414	3.2291	4.3148	2.5307	2.5126		3.4709	2.7548	2.7616	1.0954	2.7677	1.0939	3.4745	1.0958	2.7500	3.4675
H9	2.1585	2.6735	3.6864	2.4196	2.6082	1.0941	2.7548	3.4709		1.7745	3.7375	4.3021	3.1724	3.8247	2.5281	3.7508	3.0289	2.4542
H10	2.1585	2.6735	3.6864	2.4196	2.6082	1.0941	3.4709	2.7548	1.7745		4.3021	3.7375	3.8247	3.1724	3.7508	2.5281	2.4542	3.0289
H11	2.1697	2.7244	2.5075	4.2365	5.3745	3.4819	1.0954	2.7616	3.7375	4.3021		2.5578	1.7720	3.1177	1.7739	3.7700	3.7377	3.0706
H12	2.1697	2.7244	2.5075	4.2365	5.3745	3.4819	2.7616	1.0954	4.3021	3.7375	2.5578		3.1177	1.7720	3.7700	1.7739	3.0706	3.7377
H13	2.1882	3.4702	3.7471	2.8378	4.0488	2.8282	1.0939	2.7677	3.1724	3.8247	1.7720	3.1177		2.5724	1.7709	3.7770	4.3332	3.7695
H14	2.1882	3.4702	3.7471	2.8378	4.0488	2.8282	2.7677	1.0939	3.8247	3.1724	3.1177	1.7720	2.5724		3.7770	1.7709	3.7695	4.3332
H15	2.1796	2.7571	3.1077	3.5592	4.4131	2.7568	1.0958	3.4745	2.5281	3.7508	1.7739	3.7700	1.7709	3.7770		4.3266	3.7678	2.5523
H16	2.1796	2.7571	3.1077	3.5592	4.4131	2.7568	3.4745	1.0958	3.7508	2.5281	3.7700	1.7739	3.7770	1.7709	4.3266		2.5523	3.7678
H17	2.1842	1.0958	1.7724	4.4495	4.9628	2.7162	3.4675	2.7500	3.0289	2.4542	3.7377	3.0706	4.3332	3.7695	3.7678	2.5523		1.7756
H18	2.1842	1.0958	1.7724	4.4495	4.9628	2.7162	2.7500	3.4675	2.4542	3.0289	3.0706	3.7377	3.7695	4.3332	2.5523	3.7678	1.7756

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	110.338	C1	C2	H17	111.097
C1	C2	H18	111.097	C1	C6	S4	112.980
C1	C6	H9	108.938	C1	C6	H10	108.938
C1	C7	H11	110.092	C1	C7	H13	111.656
C1	C7	H15	110.843	C1	C8	H12	110.092
C1	C8	H14	111.656	C1	C8	H16	110.843
C2	C1	C6	106.935	C2	C1	C7	109.070
C2	C1	C8	109.070	H3	C2	H17	107.981
H3	C2	H18	107.981	S4	C6	H9	108.754
S4	C6	H10	108.754	H5	S4	C6	95.597
C6	C1	C7	110.865	C6	C1	C8	110.865
C7	C1	C8	109.957	H9	C6	H10	108.378
H11	C7	H13	108.079	H11	C7	H15	108.104
H12	C8	H14	108.079	H12	C8	H16	108.104
H13	C7	H15	107.944	H14	C8	H16	107.944
H17	C2	H18	108.228

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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