CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-592.923927
Energy at 298.15K	-592.936703
Nuclear repulsion energy	297.766944

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3009	55.20
2	A'	3110	3001	64.84
3	A'	3108	2999	9.43
4	A'	3055	2948	10.42
5	A'	3047	2940	16.59
6	A'	3035	2929	6.93
7	A'	2459	2373	42.32
8	A'	1577	1521	14.29
9	A'	1572	1517	8.83
10	A'	1550	1496	2.77
11	A'	1536	1482	7.77
12	A'	1468	1417	9.04
13	A'	1426	1376	0.27
14	A'	1355	1308	24.59
15	A'	1289	1244	12.98
16	A'	1225	1182	5.31
17	A'	1166	1125	4.07
18	A'	1012	976	0.94
19	A'	978	944	1.90
20	A'	841	811	1.39
21	A'	763	737	2.66
22	A'	709	684	14.30
23	A'	517	499	0.86
24	A'	383	369	0.69
25	A'	252	243	1.98
26	A'	242	234	0.78
27	A'	187	181	2.44
28	A"	3176	3064	13.14
29	A"	3108	2999	22.50
30	A"	3105	2996	0.01
31	A"	3089	2981	9.01
32	A"	3043	2937	26.19
33	A"	1564	1509	1.67
34	A"	1552	1498	0.66
35	A"	1452	1401	10.24
36	A"	1403	1354	3.95
37	A"	1356	1309	0.05
38	A"	1243	1200	2.90
39	A"	1113	1074	0.26
40	A"	990	955	0.74
41	A"	982	948	0.88
42	A"	943	909	0.15
43	A"	785	757	4.28
44	A"	370	357	0.00
45	A"	247	239	0.01
46	A"	135	131	10.82
47	A"	96	93	5.31
48	A"	39	38	16.86

Unscaled Zero Point Vibrational Energy (zpe) 35386.4 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 34144.4 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 B3LYP/3-21G

A	B	C
0.19467	0.03883	0.03630

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.553	0.704	0.000
H2	1.906	1.744	0.000
S3	-2.582	-0.313	0.000
H4	-2.940	-1.642	0.000
C5	-0.683	-0.600	0.000
C6	0.000	0.774	0.000
C7	2.101	0.019	1.273
C8	2.101	0.019	-1.273
H9	-0.439	-1.172	0.895
H10	-0.439	-1.172	-0.895
H11	-0.329	1.333	-0.885
H12	-0.329	1.333	0.885
H13	3.195	0.081	-1.297
H14	3.195	0.081	1.297
H15	1.823	-1.041	1.297
H16	1.823	-1.041	-1.297
H17	1.709	0.502	2.176
H18	1.709	0.502	-2.176

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0991	4.2585	5.0688	2.5885	1.5546	1.5454	1.5454	2.8789	2.8789	2.1728	2.1728	2.1833	2.1833	2.1906	2.1906	2.1904	2.1904
H2	1.0991		4.9377	5.9125	3.4931	2.1391	2.1525	2.1525	3.8480	3.8480	2.4391	2.4391	2.4720	2.4720	3.0735	3.0735	2.5132	2.5132
S3	4.2585	4.9377		1.3764	1.9208	2.8018	4.8646	4.8646	2.4766	2.4766	2.9273	2.9273	5.9343	5.9343	4.6501	4.6501	4.8798	4.8798
H4	5.0688	5.9125	1.3764		2.4861	3.8056	5.4585	5.4585	2.6980	2.6980	4.0560	4.0560	6.5034	6.5034	4.9737	4.9737	5.5628	5.5628
C5	2.5885	3.4931	1.9208	2.4861		1.5345	3.1233	3.1233	1.0901	1.0901	2.1550	2.1550	4.1457	4.1457	2.8566	2.8566	3.4161	3.4161
C6	1.5546	2.1391	2.8018	3.8056	1.5345		2.5698	2.5698	2.1866	2.1866	1.0972	1.0972	3.5174	3.5174	2.8812	2.8812	2.7799	2.7799
C7	1.5454	2.1525	4.8646	5.4585	3.1233	2.5698		2.5450	2.8308	3.5456	3.5051	2.7893	2.7934	1.0960	1.0959	2.7938	1.0963	3.5036
C8	1.5454	2.1525	4.8646	5.4585	3.1233	2.5698	2.5450		3.5456	2.8308	2.7893	3.5051	1.0960	2.7934	2.7938	1.0959	3.5036	1.0963
H9	2.8789	3.8480	2.4766	2.6980	1.0901	2.1866	2.8308	3.5456		1.7907	3.0750	2.5070	4.4253	3.8650	2.3016	3.1534	3.0090	4.1044
H10	2.8789	3.8480	2.4766	2.6980	1.0901	2.1866	3.5456	2.8308	1.7907		2.5070	3.0750	3.8650	4.4253	3.1534	2.3016	4.1044	3.0090
H11	2.1728	2.4391	2.9273	4.0560	2.1550	1.0972	3.5051	2.7893	3.0750	2.5070		1.7704	3.7624	4.3299	3.8767	3.2302	3.7699	2.5512
H12	2.1728	2.4391	2.9273	4.0560	2.1550	1.0972	2.7893	3.5051	2.5070	3.0750	1.7704		4.3299	3.7624	3.2302	3.8767	2.5512	3.7699
H13	2.1833	2.4720	5.9343	6.5034	4.1457	3.5174	2.7934	1.0960	4.4253	3.8650	3.7624	4.3299		2.5939	3.1417	1.7718	3.8005	1.7769
H14	2.1833	2.4720	5.9343	6.5034	4.1457	3.5174	1.0960	2.7934	3.8650	4.4253	4.3299	3.7624	2.5939		1.7718	3.1417	1.7769	3.8005
H15	2.1906	3.0735	4.6501	4.9737	2.8566	2.8812	1.0959	2.7938	2.3016	3.1534	3.8767	3.2302	3.1417	1.7718		2.5949	1.7784	3.8017
H16	2.1906	3.0735	4.6501	4.9737	2.8566	2.8812	2.7938	1.0959	3.1534	2.3016	3.2302	3.8767	1.7718	3.1417	2.5949		3.8017	1.7784
H17	2.1904	2.5132	4.8798	5.5628	3.4161	2.7799	1.0963	3.5036	3.0090	4.1044	3.7699	2.5512	3.8005	1.7769	1.7784	3.8017		4.3510
H18	2.1904	2.5132	4.8798	5.5628	3.4161	2.7799	3.5036	1.0963	4.1044	3.0090	2.5512	3.7699	1.7769	3.8005	3.8017	1.7784	4.3510

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C5	113.839	C1	C6	H11	108.815
C1	C6	H12	108.815	C1	C7	H14	110.336
C1	C7	H15	110.925	C1	C7	H17	110.886
C1	C8	H13	110.336	C1	C8	H16	110.925
C1	C8	H18	110.886	H2	C1	C6	106.155
H2	C1	C7	107.780	H2	C1	C8	107.780
S3	C5	C6	107.838	S3	C5	H9	107.448
S3	C5	H10	107.448	H4	S3	C5	96.482
C5	C6	H11	108.810	C5	C6	H12	108.810
C6	C1	C7	111.986	C6	C1	C8	111.986
C6	C5	H9	111.722	C6	C5	H10	111.722
C7	C1	C8	110.862	H9	C5	H10	110.438
H11	C6	H12	107.571	H13	C8	H16	107.867
H13	C8	H18	108.293	H14	C7	H15	107.867
H14	C7	H17	108.293	H15	C7	H17	108.432
H16	C8	H18	108.432

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.242	0.201
2	H	0.198	0.009
3	S	-0.001	-0.379
4	H	0.068	0.208
5	C	-0.599	-0.176
6	C	-0.350	-0.207
7	C	-0.534	-0.377
8	C	-0.534	-0.377
9	H	0.231	0.134
10	H	0.231	0.134
11	H	0.206	0.116
12	H	0.206	0.116
13	H	0.189	0.107
14	H	0.189	0.107
15	H	0.184	0.094
16	H	0.184	0.094
17	H	0.188	0.098
18	H	0.188	0.098

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

	x	y	z	Total
	1.892	-1.050	0.000	2.164
CHELPG
AIM
ESP	1.907	-1.073	0.000	2.188

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.294	3.646	0.000
y	3.646	-45.072	0.000
z	0.000	0.000	-49.019

Traceless
	x	y	z
x	-5.248	3.646	0.000
y	3.646	5.585	0.000
z	0.000	0.000	-0.336

Polar
3z²-r²	-0.672
x²-y²	-7.222
xy	3.646
xz	0.000
yz	0.000

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

	x	y	z
x	12.335	0.760	0.000
y	0.760	8.914	0.000
z	0.000	0.000	8.107

<r²> (average value of r²) Å²

<r²>	317.026
(<r²>)^1/2	17.805

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)

using model chemistry: B3LYP/3-21G

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-Butanethiol, 3-methyl-)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)