CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-595.929817
Energy at 298.15K	-595.942742
Nuclear repulsion energy	302.556954

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	2994	56.34
2	A'	3114	2989	73.06
3	A'	3079	2956	25.19
4	A'	3043	2922	11.57
5	A'	3041	2919	31.52
6	A'	3028	2907	6.08
7	A'	2693	2586	6.88
8	A'	1505	1445	10.49
9	A'	1500	1440	11.30
10	A'	1486	1427	0.40
11	A'	1478	1419	7.39
12	A'	1414	1357	7.99
13	A'	1382	1327	2.10
14	A'	1341	1287	22.96
15	A'	1264	1213	12.01
16	A'	1203	1155	2.23
17	A'	1142	1097	2.89
18	A'	1023	982	0.50
19	A'	987	948	2.12
20	A'	879	844	0.74
21	A'	790	758	1.41
22	A'	764	733	6.04
23	A'	517	497	0.92
24	A'	364	350	0.50
25	A'	245	235	1.21
26	A'	232	223	0.01
27	A'	177	170	1.64
28	A"	3139	3014	14.61
29	A"	3117	2993	13.26
30	A"	3108	2984	14.78
31	A"	3078	2956	13.15
32	A"	3038	2917	31.87
33	A"	1490	1431	1.01
34	A"	1478	1419	0.72
35	A"	1397	1341	12.74
36	A"	1365	1310	0.27
37	A"	1311	1259	0.05
38	A"	1214	1166	4.03
39	A"	1102	1058	0.90
40	A"	981	942	0.44
41	A"	950	912	1.34
42	A"	919	882	0.11
43	A"	768	737	4.04
44	A"	357	343	0.05
45	A"	278	267	22.04
46	A"	222	213	0.36
47	A"	93	89	0.19
48	A"	61	58	3.11

Unscaled Zero Point Vibrational Energy (zpe) 35134.8 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 33732.9 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 B1B95/6-311G**

A	B	C
0.19913	0.04035	0.03766

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.609	-0.438	0.000
H2	2.539	0.142	0.000
S3	-2.139	1.366	0.000
H4	-3.244	0.602	0.000
C5	-0.925	-0.001	0.000
C6	0.474	0.595	0.000
C7	1.609	-1.302	1.258
C8	1.609	-1.302	-1.258
H9	-1.086	-0.613	0.887
H10	-1.086	-0.613	-0.887
H11	0.582	1.240	-0.877
H12	0.582	1.240	0.877
H13	2.499	-1.934	-1.294
H14	2.499	-1.934	1.294
H15	0.740	-1.964	1.289
H16	0.740	-1.964	-1.289
H17	1.596	-0.689	2.162
H18	1.596	-0.689	-2.162

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0957	4.1599	4.9637	2.5722	1.5347	1.5256	1.5256	2.8429	2.8429	2.1545	2.1545	2.1686	2.1686	2.1779	2.1779	2.1767	2.1767
H2	1.0957		4.8350	5.8012	3.4671	2.1134	2.1283	2.1283	3.8072	3.8072	2.4091	2.4091	2.4466	2.4466	3.0544	3.0544	2.5008	2.5008
S3	4.1599	4.8350		1.3442	1.8282	2.7246	4.7695	4.7695	2.4108	2.4108	2.8616	2.8616	5.8372	5.8372	4.5871	4.5871	4.7802	4.7802
H4	4.9637	5.8012	1.3442		2.3959	3.7186	5.3630	5.3630	2.6306	2.6306	3.9772	3.9772	6.4099	6.4099	4.9114	4.9114	5.4563	5.4563
C5	2.5722	3.4671	1.8282	2.3959		1.5214	3.1142	3.1142	1.0894	1.0894	2.1408	2.1408	4.1395	4.1395	2.8790	2.8790	3.3922	3.3922
C6	1.5347	2.1134	2.7246	3.7186	1.5214		2.5429	2.5429	2.1633	2.1633	1.0944	1.0944	3.4882	3.4882	2.8773	2.8773	2.7536	2.7536
C7	1.5256	2.1283	4.7695	5.3630	3.1142	2.5429		2.5156	2.8065	3.5129	3.4748	2.7676	2.7757	1.0919	1.0930	2.7709	1.0924	3.4745
C8	1.5256	2.1283	4.7695	5.3630	3.1142	2.5429	2.5156		3.5129	2.8065	2.7676	3.4748	1.0919	2.7757	2.7709	1.0930	3.4745	1.0924
H9	2.8429	3.8072	2.4108	2.6306	1.0894	2.1633	2.8065	3.5129		1.7744	3.0543	2.4930	4.3994	3.8421	2.3072	3.1458	2.9708	4.0619
H10	2.8429	3.8072	2.4108	2.6306	1.0894	2.1633	3.5129	2.8065	1.7744		2.4930	3.0543	3.8421	4.3994	3.1458	2.3072	4.0619	2.9708
H11	2.1545	2.4091	2.8616	3.9772	2.1408	1.0944	3.4748	2.7676	3.0543	2.4930		1.7548	3.7310	4.2969	3.8707	3.2342	3.7402	2.5300
H12	2.1545	2.4091	2.8616	3.9772	2.1408	1.0944	2.7676	3.4748	2.4930	3.0543	1.7548		4.2969	3.7310	3.2342	3.8707	2.5300	3.7402
H13	2.1686	2.4466	5.8372	6.4099	4.1395	3.4882	2.7757	1.0919	4.3994	3.8421	3.7310	4.2969		2.5887	3.1248	1.7586	3.7831	1.7655
H14	2.1686	2.4466	5.8372	6.4099	4.1395	3.4882	1.0919	2.7757	3.8421	4.3994	4.2969	3.7310	2.5887		1.7586	3.1248	1.7655	3.7831
H15	2.1779	3.0544	4.5871	4.9114	2.8790	2.8773	1.0930	2.7709	2.3072	3.1458	3.8707	3.2342	3.1248	1.7586		2.5771	1.7667	3.7770
H16	2.1779	3.0544	4.5871	4.9114	2.8790	2.8773	2.7709	1.0930	3.1458	2.3072	3.2342	3.8707	1.7586	3.1248	2.5771		3.7770	1.7667
H17	2.1767	2.5008	4.7802	5.4563	3.3922	2.7536	1.0924	3.4745	2.9708	4.0619	3.7402	2.5300	3.7831	1.7655	1.7667	3.7770		4.3244
H18	2.1767	2.5008	4.7802	5.4563	3.3922	2.7536	3.4745	1.0924	4.0619	2.9708	2.5300	3.7402	1.7655	3.7831	3.7770	1.7667	4.3244

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	114.627	C1	C6	H11	108.910
C1	C6	H12	108.910	C1	C7	H14	110.808
C1	C7	H15	111.479	C1	C7	H17	111.427
C1	C8	H13	110.808	C1	C8	H16	111.479
C1	C8	H18	111.427	H2	C1	C6	105.709
H2	C1	C7	107.439	H2	C1	C8	107.439
S3	C5	C6	108.518	S3	C5	H9	108.789
S3	C5	H10	108.789	H4	S3	C5	96.909
C5	C6	H11	108.754	C5	C6	H12	108.754
C6	C1	C7	112.391	C6	C1	C8	112.391
C6	C5	H9	110.821	C6	C5	H10	110.821
C7	C1	C8	111.074	H9	C5	H10	109.052
H11	C6	H12	106.586	H13	C8	H16	107.200
H13	C8	H18	107.859	H14	C7	H15	107.200
H14	C7	H17	107.859	H15	C7	H17	107.881
H16	C8	H18	107.881

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.253
2	H	0.144
3	S	-0.045
4	H	0.075
5	C	-0.416
6	C	-0.270
7	C	-0.316
8	C	-0.316
9	H	0.176
10	H	0.176
11	H	0.152
12	H	0.152
13	H	0.126
14	H	0.126
15	H	0.118
16	H	0.118
17	H	0.126
18	H	0.126

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

	x	y	z	Total
	0.758	-1.684	0.000	1.847
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.655	3.671	0.000
y	3.671	-50.918	0.000
z	0.000	0.000	-49.450

Traceless
	x	y	z
x	4.529	3.671	0.000
y	3.671	-3.366	0.000
z	0.000	0.000	-1.163

Polar
3z²-r²	-2.326
x²-y²	5.263
xy	3.671
xz	0.000
yz	0.000

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

	x	y	z
x	12.828	-1.691	0.000
y	-1.691	11.066	0.000
z	0.000	0.000	9.769

<r²> (average value of r²) Å²

<r²>	307.330
(<r²>)^1/2	17.531

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

using model chemistry: B1B95/6-311G**

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: B1B95/6-311G**

States and conformations

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