CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-595.852165
Energy at 298.15K	-595.864960
HF Energy	-595.852165
Nuclear repulsion energy	313.584721

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	3027	29.61
2	A	3079	3026	37.61
3	A	3075	3022	32.38
4	A	3063	3011	36.57
5	A	3059	3006	70.82
6	A	3052	3000	1.02
7	A	2996	2945	38.70
8	A	2991	2939	28.39
9	A	2985	2934	33.10
10	A	2981	2930	25.72
11	A	2968	2917	5.33
12	A	2646	2600	20.24
13	A	1501	1475	2.81
14	A	1483	1458	21.65
15	A	1482	1457	5.98
16	A	1470	1445	3.12
17	A	1468	1443	3.22
18	A	1462	1437	1.54
19	A	1402	1378	6.32
20	A	1391	1367	9.22
21	A	1379	1355	3.15
22	A	1353	1330	0.45
23	A	1320	1298	0.65
24	A	1296	1274	4.02
25	A	1229	1208	31.10
26	A	1174	1153	2.39
27	A	1154	1134	8.04
28	A	1127	1108	0.54
29	A	1066	1048	2.45
30	A	1019	1001	9.84
31	A	971	955	2.11
32	A	952	936	0.29
33	A	919	904	0.72
34	A	904	888	2.08
35	A	882	867	3.54
36	A	771	758	3.41
37	A	665	653	4.19
38	A	472	464	0.54
39	A	407	400	0.71
40	A	369	362	0.26
41	A	366	360	0.29
42	A	329	323	1.49
43	A	253	249	1.39
44	A	238	234	1.69
45	A	227	223	0.19
46	A	195	192	2.03
47	A	176	173	15.10
48	A	54	53	1.27

Unscaled Zero Point Vibrational Energy (zpe) 34449.6 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 33857.1 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 B97D3/6-31+G**

A	B	C
0.12146	0.06974	0.04734

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.180	-1.662	0.122
H2	-2.082	-2.069	-0.355
H3	-0.337	-2.312	-0.142
H4	-1.319	-1.719	1.212
C5	0.541	1.882	-0.032
H6	-0.283	2.520	0.316
H7	1.464	2.264	0.425
H8	0.631	1.986	-1.122
S9	1.783	-0.622	-0.102
H10	2.703	0.224	0.409
C11	0.297	0.419	0.353
H12	0.176	0.340	1.445
C13	-0.954	-0.203	-0.317
H14	-0.782	-0.188	-1.407
C15	-2.215	0.631	-0.015
H16	-2.365	0.734	1.070
H17	-2.168	1.636	-0.452
H18	-3.102	0.132	-0.428

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0987	1.0968	1.1006	3.9428	4.2812	4.7428	4.2592	3.1488	4.3270	2.5622	2.7563	1.5402	2.1605	2.5191	2.8363	3.4903	2.6862
H2	1.0987		1.7749	1.7778	4.7538	4.9745	5.6532	4.9400	4.1356	5.3617	3.5147	3.7608	2.1814	2.5173	2.7246	3.1576	3.7076	2.4273
H3	1.0968	1.7749		1.7745	4.2866	4.8539	4.9502	4.5142	2.7122	3.9977	2.8468	3.1329	2.2043	2.5121	3.4932	3.8551	4.3632	3.7018
H4	1.1006	1.7778	1.7745		4.2400	4.4550	4.9225	4.7944	3.5439	4.5393	2.8145	2.5555	2.1841	3.0809	2.7987	2.6710	3.8403	3.0492
C5	3.9428	4.7538	4.2866	4.2400		1.0986	1.0981	1.0986	2.7957	2.7602	1.5327	2.1660	2.5811	2.8150	3.0264	3.3131	2.7523	4.0611
H6	4.2812	4.9745	4.8539	4.4550	1.0986		1.7689	1.7855	3.7832	3.7680	2.1801	2.4972	2.8745	3.2476	2.7218	2.8445	2.2186	3.7685
H7	4.7428	5.6532	4.9502	4.9225	1.0981	1.7689		1.7779	2.9506	2.3869	2.1843	2.5300	3.5325	3.7958	4.0485	4.1732	3.7883	5.1108
H8	4.2592	4.9400	4.5142	4.7944	1.0986	1.7855	1.7779		3.0277	3.1210	2.1784	3.0832	2.8205	2.6091	3.3410	3.9182	2.8999	4.2263
S9	3.1488	4.1356	2.7122	3.5439	2.7957	3.7832	2.9506	3.0277		1.3504	1.8703	2.4297	2.7768	2.9102	4.1904	4.5190	4.5641	4.9541
H10	4.3270	5.3617	3.9977	4.5393	2.7602	3.7680	2.3869	3.1210	1.3504		2.4148	2.7344	3.7526	3.9514	4.9531	5.1369	5.1444	5.8665
C11	2.5622	3.5147	2.8468	2.8145	1.5327	2.1801	2.1843	2.1784	1.8703	2.4148		1.1013	1.5489	2.1515	2.5475	2.7750	2.8647	3.4998
H12	2.7563	3.7608	3.1329	2.5555	2.1660	2.4972	2.5300	3.0832	2.4297	2.7344	1.1013		2.1617	3.0540	2.8162	2.5983	3.2816	3.7810
C13	1.5402	2.1814	2.2043	2.1841	2.5811	2.8745	3.5325	2.8205	2.7768	3.7526	1.5489	2.1617		1.1035	1.5416	2.1896	2.2081	2.1776
H14	2.1605	2.5173	2.5121	3.0809	2.8150	3.2476	3.7958	2.6091	2.9102	3.9514	2.1515	3.0540	1.1035		2.1582	3.0807	2.4819	2.5385
C15	2.5191	2.7246	3.4932	2.7987	3.0264	2.7218	4.0485	3.3410	4.1904	4.9531	2.5475	2.8162	1.5416	2.1582		1.1009	1.0968	1.0986
H16	2.8363	3.1576	3.8551	2.6710	3.3131	2.8445	4.1732	3.9182	4.5190	5.1369	2.7750	2.5983	2.1896	3.0807	1.1009		1.7800	1.7750
H17	3.4903	3.7076	4.3632	3.8403	2.7523	2.2186	3.7883	2.8999	4.5641	5.1444	2.8647	3.2816	2.2081	2.4819	1.0968	1.7800		1.7707
H18	2.6862	2.4273	3.7018	3.0492	4.0611	3.7685	5.1108	4.2263	4.9541	5.8665	3.4998	3.7810	2.1776	2.5385	1.0986	1.7750	1.7707

picture of 2-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	112.330	C1	C13	H14	108.272
C1	C13	C15	109.456	H2	C1	H3	107.736
H2	C1	H4	107.771	H2	C1	C13	110.497
H3	C1	H4	107.662	H3	C1	C13	112.541
H4	C1	C13	110.455	C5	C11	S9	110.142
C5	C11	H12	109.131	C5	C11	C13	113.959
H6	C5	H7	107.119	H6	C5	H8	108.702
H6	C5	C11	111.085	H7	C5	H8	107.944
H7	C5	C11	111.262	H8	C5	C11	110.594
S9	C11	H12	106.954	S9	C11	C13	108.673
H10	S9	C11	96.532	C11	C13	H14	107.068
C11	C13	C15	111.523	H12	C11	C13	107.725
C13	C15	H16	110.767	C13	C15	H17	112.740
C13	C15	H18	110.141	H14	C13	C15	108.022
H16	C15	H17	108.130	H16	C15	H18	107.515
H17	C15	H18	107.347

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.599
2	H	0.148
3	H	0.164
4	H	0.152
5	C	-0.672
6	H	0.156
7	H	0.152
8	H	0.173
9	S	-0.092
10	H	0.061
11	C	-0.056
12	H	0.179
13	C	0.278
14	H	0.151
15	C	-0.655
16	H	0.154
17	H	0.152
18	H	0.154

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

	x	y	z	Total
	-0.993	1.392	0.571	1.803
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.741	2.760	1.736
y	2.760	-48.824	0.840
z	1.736	0.840	-48.887

Traceless
	x	y	z
x	1.114	2.760	1.736
y	2.760	-0.510	0.840
z	1.736	0.840	-0.604

Polar
3z²-r²	-1.209
x²-y²	1.083
xy	2.760
xz	1.736
yz	0.840

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

	x	y	z
x	14.002	-0.345	-0.071
y	-0.345	12.594	-0.046
z	-0.071	-0.046	10.440

<r²> (average value of r²) Å²

<r²>	253.035
(<r²>)^1/2	15.907

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)

using model chemistry: B97D3/6-31+G**

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 (2-Butanethiol, 3-methyl-)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)