CCCBDB calculation results Page

using model chemistry: B1B95/6-31G*

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 B1B95/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-595.850674
Energy at 298.15K	-595.840961
Nuclear repulsion energy	318.368895

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	2990	46.38
2	A	3148	2988	7.22
3	A	3141	2982	65.18
4	A	3139	2980	45.77
5	A	3138	2979	0.48
6	A	3136	2977	8.27
7	A	3133	2974	1.20
8	A	3079	2923	27.26
9	A	3065	2910	11.41
10	A	3061	2906	31.35
11	A	3057	2902	24.74
12	A	2727	2589	21.21
13	A	1541	1462	16.11
14	A	1534	1457	5.82
15	A	1534	1456	4.81
16	A	1511	1434	0.51
17	A	1509	1432	0.57
18	A	1503	1427	0.45
19	A	1499	1423	4.80
20	A	1451	1378	7.72
21	A	1427	1355	11.68
22	A	1421	1349	7.30
23	A	1331	1264	16.52
24	A	1321	1254	0.59
25	A	1293	1227	11.02
26	A	1238	1175	17.49
27	A	1162	1103	2.94
28	A	1064	1010	0.93
29	A	1059	1006	0.18
30	A	972	923	1.03
31	A	970	921	0.02
32	A	955	907	0.93
33	A	954	905	0.32
34	A	895	850	1.92
35	A	892	846	6.08
36	A	786	746	3.51
37	A	708	672	0.28
38	A	455	432	1.82
39	A	401	381	0.02
40	A	382	362	0.32
41	A	345	328	0.32
42	A	320	303	0.48
43	A	279	265	0.07
44	A	275	261	0.08
45	A	242	230	1.25
46	A	213	202	1.29
47	A	185	176	14.86
48	A	78	74	7.84

Unscaled Zero Point Vibrational Energy (zpe) 35337.7 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 33546.1 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 B1B95/6-31G*

A	B	C
0.14559	0.05749	0.05708

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.790	-0.005	0.000
C2	2.008	0.924	-0.010
H3	2.934	0.341	-0.005
S4	-2.013	-0.074	-0.000
H5	-2.836	0.989	0.003
C6	-0.455	0.893	-0.007
C7	0.826	-0.870	1.261
C8	0.822	-0.894	-1.244
H9	-0.440	1.539	0.876
H10	-0.440	1.527	-0.899
H11	1.744	-1.465	1.289
H12	1.742	-1.487	-1.265
H13	-0.024	-1.558	1.300
H14	-0.025	-1.585	-1.266
H15	0.796	-0.251	2.164
H16	0.786	-0.293	-2.159
H17	2.017	1.558	-0.903
H18	2.018	1.577	0.869

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5317	2.1718	2.8041	3.7595	1.5352	1.5296	1.5297	2.1597	2.1599	2.1689	2.1689	2.1826	2.1830	2.1780	2.1781	2.1826	2.1824
C2	1.5317		1.0947	4.1432	4.8441	2.4637	2.4966	2.4966	2.6754	2.6728	2.7323	2.7309	3.4648	3.4651	2.7532	2.7548	1.0952	1.0952
H3	2.1718	1.0947		4.9648	5.8063	3.4344	2.7411	2.7423	3.6878	3.6864	2.5200	2.5197	3.7492	3.7493	3.1030	3.1071	1.7696	1.7696
S4	2.8041	4.1432	4.9648		1.3443	1.8334	3.2068	3.2030	2.4174	2.4174	4.2089	4.2071	2.8018	2.7996	3.5504	3.5418	4.4407	4.4417
H5	3.7595	4.8441	5.8063	1.3443		2.3822	4.2949	4.2991	2.6082	2.6155	5.3529	5.3569	4.0097	4.0171	4.4042	4.4085	4.9689	4.9650
C6	1.5352	2.4637	3.4344	1.8334	2.3822		2.5212	2.5212	1.0941	1.0941	3.4752	3.4751	2.8107	2.8128	2.7545	2.7530	2.7126	2.7114
C7	1.5296	2.4966	2.7411	3.2068	4.2949	2.5212		2.5053	2.7486	3.4653	1.0947	2.7571	1.0939	2.7606	1.0951	3.4684	3.4639	2.7496
C8	1.5297	2.4966	2.7423	3.2030	4.2991	2.5212	2.5053		3.4654	2.7516	2.7556	1.0947	2.7618	1.0939	3.4685	1.0951	2.7488	3.4639
H9	2.1597	2.6754	3.6878	2.4174	2.6082	1.0941	2.7486	3.4654		1.7745	3.7373	4.3017	3.1537	3.8107	2.5284	3.7510	3.0336	2.4583
H10	2.1599	2.6728	3.6864	2.4174	2.6155	1.0941	3.4653	2.7516	1.7745		4.3017	3.7385	3.8105	3.1608	3.7506	2.5302	2.4568	3.0277
H11	2.1689	2.7323	2.5200	4.2089	5.3529	3.4752	1.0947	2.7556	3.7373	4.3017		2.5543	1.7704	3.1102	1.7715	3.7656	3.7444	3.0825
H12	2.1689	2.7309	2.5197	4.2071	5.3569	3.4751	2.7571	1.0947	4.3017	3.7385	2.5543		3.1147	1.7702	3.7659	1.7716	3.0788	3.7438
H13	2.1826	3.4648	3.7492	2.8018	4.0097	2.8107	1.0939	2.7618	3.1537	3.8105	1.7704	3.1147		2.5655	1.7682	3.7706	4.3275	3.7655
H14	2.1830	3.4651	3.7493	2.7996	4.0171	2.8128	2.7606	1.0939	3.8107	3.1608	3.1102	1.7702	2.5655		3.7707	1.7682	3.7660	4.3277
H15	2.1780	2.7532	3.1030	3.5504	4.4042	2.7545	1.0951	3.4685	2.5284	3.7506	1.7715	3.7659	1.7682	3.7707		4.3232	3.7650	2.5519
H16	2.1781	2.7548	3.1071	3.5418	4.4085	2.7530	3.4684	1.0951	3.7510	2.5302	3.7656	1.7716	3.7706	1.7682	4.3232		2.5527	3.7656
H17	2.1826	1.0952	1.7696	4.4407	4.9689	2.7126	3.4639	2.7488	3.0336	2.4568	3.7444	3.0788	4.3275	3.7660	3.7650	2.5527		1.7726
H18	2.1824	1.0952	1.7696	4.4417	4.9650	2.7114	2.7496	3.4639	2.4583	3.0277	3.0825	3.7438	3.7655	4.3277	2.5519	3.7656	1.7726

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	110.461	C1	C2	H17	111.287
C1	C2	H18	111.272	C1	C6	S4	112.392
C1	C6	H9	109.298	C1	C6	H10	109.314
C1	C7	H11	110.373	C1	C7	H13	111.517
C1	C7	H15	111.079	C1	C8	H12	110.371
C1	C8	H14	111.542	C1	C8	H16	111.076
C2	C1	C6	106.889	C2	C1	C7	109.277
C2	C1	C8	109.277	H3	C2	H17	107.819
H3	C2	H18	107.815	S4	C6	H9	108.688
S4	C6	H10	108.689	H5	S4	C6	95.896
C6	C1	C7	110.692	C6	C1	C8	110.689
C7	C1	C8	109.951	H9	C6	H10	108.376
H11	C7	H13	107.986	H11	C7	H15	107.992
H12	C8	H14	107.958	H12	C8	H16	107.997
H13	C7	H15	107.754	H14	C8	H16	107.756
H17	C2	H18	108.042

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.005
2	C	-0.471
3	H	0.163
4	S	-0.097
5	H	0.102
6	C	-0.435
7	C	-0.471
8	C	-0.472
9	H	0.186
10	H	0.186
11	H	0.157
12	H	0.157
13	H	0.180
14	H	0.180
15	H	0.157
16	H	0.157
17	H	0.158
18	H	0.158

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

	x	y	z	Total
	1.011	1.354	-0.002	1.690
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.134	-3.226	-0.014
y	-3.226	-45.658	-0.000
z	-0.014	-0.000	-48.485

Traceless
	x	y	z
x	-0.062	-3.226	-0.014
y	-3.226	2.151	-0.000
z	-0.014	-0.000	-2.089

Polar
3z²-r²	-4.178
x²-y²	-1.476
xy	-3.226
xz	-0.014
yz	-0.000

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

	x	y	z
x	11.979	0.019	-0.004
y	0.019	9.596	0.000
z	-0.004	0.000	9.096

<r²> (average value of r²) Å²

<r²>	241.454
(<r²>)^1/2	15.539

	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: B1B95/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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