CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-595.547371
Energy at 298.15K
HF Energy	-595.547371
Nuclear repulsion energy	317.805152

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	2998	42.63
2	A'	3146	2990	61.54
3	A'	3140	2984	0.29
4	A'	3083	2930	25.19
5	A'	3069	2916	10.91
6	A'	3059	2907	22.77
7	A'	2740	2604	20.29
8	A'	1542	1466	12.92
9	A'	1534	1458	10.45
10	A'	1511	1436	0.07
11	A'	1499	1424	5.19
12	A'	1454	1382	9.76
13	A'	1422	1352	9.26
14	A'	1342	1275	16.74
15	A'	1302	1237	12.22
16	A'	1246	1184	16.38
17	A'	1065	1012	0.12
18	A'	979	930	1.28
19	A'	955	908	1.07
20	A'	899	855	7.37
21	A'	794	755	3.29
22	A'	712	677	0.27
23	A'	454	432	1.46
24	A'	391	372	0.23
25	A'	316	301	0.34
26	A'	258	245	0.02
27	A'	202	192	1.66
28	A"	3151	2994	7.82
29	A"	3144	2987	46.93
30	A"	3139	2983	0.52
31	A"	3137	2981	2.41
32	A"	3063	2911	28.98
33	A"	1533	1457	6.10
34	A"	1508	1433	0.05
35	A"	1504	1429	0.21
36	A"	1428	1357	13.66
37	A"	1329	1263	0.57
38	A"	1172	1113	3.30
39	A"	1062	1010	0.69
40	A"	969	921	0.01
41	A"	959	912	0.52
42	A"	894	850	2.15
43	A"	411	390	0.00
44	A"	332	315	0.11
45	A"	275	261	0.02
46	A"	220	209	0.12
47	A"	138	131	6.29
48	A"	51i	48i	19.49

Unscaled Zero Point Vibrational Energy (zpe) 35292.4 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 33538.4 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 PBE1PBE/6-31G*

A	B	C
0.14517	0.05718	0.05678

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.668	0.424	0.000
C2	1.179	1.870	0.000
H3	2.275	1.889	0.000
S4	-1.657	-1.159	0.000
H5	-2.925	-0.709	0.000
C6	-0.868	0.496	0.000
C7	1.179	-0.290	1.255
C8	1.179	-0.290	-1.255
H9	-1.203	1.043	0.888
H10	-1.203	1.043	-0.888
H11	2.275	-0.282	1.277
H12	2.275	-0.282	-1.277
H13	0.849	-1.333	1.291
H14	0.849	-1.333	-1.291
H15	0.820	0.206	2.164
H16	0.820	0.206	-2.164
H17	0.835	2.415	-0.887
H18	0.835	2.415	0.887

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5333	2.1744	2.8128	3.7672	1.5371	1.5312	1.5312	2.1614	2.1614	2.1710	2.1710	2.1880	2.1880	2.1806	2.1806	2.1860	2.1860
C2	1.5333		1.0963	4.1493	4.8468	2.4648	2.4972	2.4972	2.6731	2.6731	2.7320	2.7320	3.4689	3.4689	2.7534	2.7534	1.0968	1.0968
H3	2.1744	1.0963		4.9750	5.8127	3.4374	2.7422	2.7422	3.6878	3.6878	2.5188	2.5188	3.7525	3.7525	3.1038	3.1038	1.7714	1.7714
S4	2.8128	4.1493	4.9750		1.3454	1.8338	3.2209	3.2209	2.4175	2.4175	4.2263	4.2263	2.8243	2.8243	3.5613	3.5613	4.4465	4.4465
H5	3.7672	4.8468	5.8127	1.3454		2.3843	4.3120	4.3120	2.6121	2.6121	5.3716	5.3716	4.0371	4.0371	4.4209	4.4209	4.9682	4.9682
C6	1.5371	2.4648	3.4374	1.8338	2.3843		2.5258	2.5258	1.0956	1.0956	3.4804	3.4804	2.8211	2.8211	2.7596	2.7596	2.7144	2.7144
C7	1.5312	2.4972	2.7422	3.2209	4.3120	2.5258		2.5090	2.7539	3.4700	1.0962	2.7587	1.0952	2.7709	1.0966	3.4732	3.4670	2.7509
C8	1.5312	2.4972	2.7422	3.2209	4.3120	2.5258	2.5090		3.4700	2.7539	2.7587	1.0962	2.7709	1.0952	3.4732	1.0966	2.7509	3.4670
H9	2.1614	2.6731	3.6878	2.4175	2.6121	1.0956	2.7539	3.4700		1.7762	3.7423	4.3060	3.1652	3.8216	2.5339	3.7562	3.0311	2.4567
H10	2.1614	2.6731	3.6878	2.4175	2.6121	1.0956	3.4700	2.7539	1.7762		4.3060	3.7423	3.8216	3.1652	3.7562	2.5339	2.4567	3.0311
H11	2.1710	2.7320	2.5188	4.2263	5.3716	3.4804	1.0962	2.7587	3.7423	4.3060		2.5542	1.7716	3.1199	1.7731	3.7683	3.7462	3.0824
H12	2.1710	2.7320	2.5188	4.2263	5.3716	3.4804	2.7587	1.0962	4.3060	3.7423	2.5542		3.1199	1.7716	3.7683	1.7731	3.0824	3.7462
H13	2.1880	3.4689	3.7525	2.8243	4.0371	2.8211	1.0952	2.7709	3.1652	3.8216	1.7716	3.1199		2.5820	1.7699	3.7828	4.3351	3.7697
H14	2.1880	3.4689	3.7525	2.8243	4.0371	2.8211	2.7709	1.0952	3.8216	3.1652	3.1199	1.7716	2.5820		3.7828	1.7699	3.7697	4.3351
H15	2.1806	2.7534	3.1038	3.5613	4.4209	2.7596	1.0966	3.4732	2.5339	3.7562	1.7731	3.7683	1.7699	3.7828		4.3287	3.7672	2.5515
H16	2.1806	2.7534	3.1038	3.5613	4.4209	2.7596	3.4732	1.0966	3.7562	2.5339	3.7683	1.7731	3.7828	1.7699	4.3287		2.5515	3.7672
H17	2.1860	1.0968	1.7714	4.4465	4.9682	2.7144	3.4670	2.7509	3.0311	2.4567	3.7462	3.0824	4.3351	3.7697	3.7672	2.5515		1.7746
H18	2.1860	1.0968	1.7714	4.4465	4.9682	2.7144	2.7509	3.4670	2.4567	3.0311	3.0824	3.7462	3.7697	4.3351	2.5515	3.7672	1.7746

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	110.467	C1	C2	H17	111.356
C1	C2	H18	111.356	C1	C6	S4	112.821
C1	C6	H9	109.217	C1	C6	H10	109.217
C1	C7	H11	110.346	C1	C7	H13	111.760
C1	C7	H15	111.083	C1	C8	H12	110.346
C1	C8	H14	111.760	C1	C8	H16	111.083
C2	C1	C6	106.789	C2	C1	C7	109.154
C2	C1	C8	109.154	H3	C2	H17	107.751
H3	C2	H18	107.751	S4	C6	H9	108.591
S4	C6	H10	108.591	H5	S4	C6	95.956
C6	C1	C7	110.816	C6	C1	C8	110.816
C7	C1	C8	110.032	H9	C6	H10	108.306
H11	C7	H13	107.882	H11	C7	H15	107.914
H12	C8	H14	107.882	H12	C8	H16	107.914
H13	C7	H15	107.705	H14	C8	H16	107.705
H17	C2	H18	108.004

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.004
2	C	-0.506
3	H	0.175
4	S	-0.097
5	H	0.108
6	C	-0.462
7	C	-0.506
8	C	-0.506
9	H	0.197
10	H	0.197
11	H	0.168
12	H	0.168
13	H	0.192
14	H	0.192
15	H	0.168
16	H	0.168
17	H	0.169
18	H	0.169

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

	x	y	z	Total
	0.117	1.727	0.000	1.731
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.809	-2.065	0.000
y	-2.065	-49.220	0.000
z	0.000	0.000	-48.624

Traceless
	x	y	z
x	5.113	-2.065	0.000
y	-2.065	-3.004	0.000
z	0.000	0.000	-2.109

Polar
3z²-r²	-4.219
x²-y²	5.411
xy	-2.065
xz	0.000
yz	0.000

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

	x	y	z
x	11.217	1.085	0.000
y	1.085	10.285	0.000
z	0.000	0.000	9.069

<r²> (average value of r²) Å²

<r²>	242.540
(<r²>)^1/2	15.574

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G*

States and conformations

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