CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-595.717589
Energy at 298.15K	-595.730133
Nuclear repulsion energy	298.522924

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3054	22.03
2	A	3051	3027	33.51
3	A	3037	3014	83.62
4	A	3033	3010	58.26
5	A	3030	3007	11.81
6	A	3007	2984	19.89
7	A	2979	2956	18.16
8	A	2965	2942	26.07
9	A	2964	2941	42.43
10	A	2947	2924	23.56
11	A	2939	2916	8.82
12	A	2415	2397	64.97
13	A	1516	1505	8.04
14	A	1510	1498	9.37
15	A	1507	1496	6.22
16	A	1506	1495	0.49
17	A	1495	1484	1.07
18	A	1481	1470	5.53
19	A	1423	1412	1.12
20	A	1422	1411	8.74
21	A	1372	1362	4.34
22	A	1349	1339	2.16
23	A	1328	1318	1.98
24	A	1295	1285	13.18
25	A	1261	1252	18.68
26	A	1219	1210	5.73
27	A	1162	1154	0.33
28	A	1124	1115	3.61
29	A	1062	1054	1.55
30	A	1019	1011	2.11
31	A	1006	998	0.69
32	A	984	976	9.37
33	A	905	899	1.32
34	A	866	859	4.05
35	A	842	835	2.58
36	A	794	788	2.53
37	A	737	731	9.60
38	A	652	647	7.62
39	A	450	447	0.28
40	A	384	381	0.13
41	A	369	367	1.98
42	A	245	244	0.08
43	A	230	228	1.23
44	A	203	201	0.06
45	A	190	189	2.41
46	A	129	128	16.72
47	A	96	95	0.13
48	A	62	62	11.83

Unscaled Zero Point Vibrational Energy (zpe) 34317.7 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 34056.9 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 BLYP/6-31G

A	B	C
0.14416	0.04719	0.03804

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

Geometric Data calculated at BLYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.047	1.934	-0.005
H2	-0.984	2.127	-0.344
H3	0.104	2.195	1.067
H4	0.720	2.614	-0.556
S5	-2.299	-0.400	-0.170
H6	-2.753	-1.580	0.415
C7	-0.476	-0.530	0.509
H8	-0.509	-0.304	1.587
H9	-0.165	-1.573	0.360
C10	0.459	0.454	-0.235
H11	0.389	0.234	-1.319
C12	2.561	-1.131	-0.224
H13	3.630	-1.177	0.044
H14	2.063	-1.985	0.267
H15	2.482	-1.278	-1.316
C16	1.948	0.228	0.199
H17	2.550	1.044	-0.244
H18	2.026	0.350	1.298

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1020	1.1055	1.1037	3.3130	4.5128	2.5705	2.8019	3.5321	1.5537	2.1754	3.9701	4.7458	4.4159	4.2386	2.5623	2.6678	2.8506
H2	1.1020		1.7836	1.7843	2.8543	4.1777	2.8367	3.1410	3.8548	2.2125	2.5336	4.8162	5.6887	5.1547	4.9553	3.5351	3.6980	3.8622
H3	1.1055	1.7836		1.7861	3.7465	4.7791	2.8409	2.6244	3.8428	2.2032	3.1017	4.3316	4.9849	4.6852	4.8369	2.8320	3.0046	2.6741
H4	1.1037	1.7843	1.7861		4.2829	5.5310	3.5277	3.8225	4.3758	2.1991	2.5204	4.1858	4.8166	4.8611	4.3390	2.7872	2.4315	3.2045
S5	3.3130	2.8543	3.7465	4.2829		1.3932	1.9498	2.5100	2.4925	2.8879	2.9917	4.9147	5.9838	4.6618	4.9947	4.3086	5.0602	4.6282
H6	4.5128	4.1777	4.7791	5.5310	1.3932		2.5099	2.8358	2.5894	3.8573	4.0218	5.3712	6.4071	4.8358	5.5227	5.0414	5.9538	5.2292
C7	2.5705	2.8367	2.8409	3.5277	1.9498	2.5099		1.1016	1.0987	1.5477	2.1622	3.1811	4.1826	2.9365	3.5555	2.5580	3.4929	2.7665
H8	2.8019	3.1410	2.6244	3.8225	2.5100	2.8358	1.1016		1.7982	2.1978	3.0889	3.6584	4.5023	3.3442	4.2803	2.8708	3.8110	2.6332
H9	3.5321	3.8548	3.8428	4.3758	2.4925	2.5894	1.0987	1.7982		2.2024	2.5285	2.8220	3.8284	2.2674	3.1469	2.7804	3.8187	3.0616
C10	1.5537	2.2125	2.2032	2.1991	2.8879	3.8573	1.5477	2.1978	2.2024		1.1082	2.6321	3.5769	2.9620	2.8740	1.5670	2.1729	2.1946
H11	2.1754	2.5336	3.1017	2.5204	2.9917	4.0218	2.1622	3.0889	2.5285	1.1082		2.7892	3.7891	3.2007	2.5823	2.1760	2.5462	3.0891
C12	3.9701	4.8162	4.3316	4.1858	4.9147	5.3712	3.1811	3.6584	2.8220	2.6321	2.7892		1.1037	1.1037	1.1048	1.5498	2.1750	2.1896
H13	4.7458	5.6887	4.9849	4.8166	5.9838	6.4071	4.1826	4.5023	3.8284	3.5769	3.7891	1.1037		1.7772	1.7831	2.1976	2.4863	2.5447
H14	4.4159	5.1547	4.6852	4.8611	4.6618	4.8358	2.9365	3.3442	2.2674	2.9620	3.2007	1.1037	1.7772		1.7837	2.2173	3.1102	2.5527
H15	4.2386	4.9553	4.8369	4.3390	4.9947	5.5227	3.5555	4.2803	3.1469	2.8740	2.5823	1.1048	1.7831	1.7837		2.2022	2.5584	3.1129
C16	2.5623	3.5351	2.8320	2.7872	4.3086	5.0414	2.5580	2.8708	2.7804	1.5670	2.1760	1.5498	2.1976	2.2173	2.2022		1.1068	1.1083
H17	2.6678	3.6980	3.0046	2.4315	5.0602	5.9538	3.4929	3.8110	3.8187	2.1729	2.5462	2.1750	2.4863	3.1102	2.5584	1.1068		1.7702
H18	2.8506	3.8622	2.6741	3.2045	4.6282	5.2292	2.7665	2.6332	3.0616	2.1946	3.0891	2.1896	2.5447	2.5527	3.1129	1.1083	1.7702

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	111.956	C1	C10	H11	108.454
C1	C10	C16	110.385	H2	C1	H3	107.795
H2	C1	H4	107.985	H2	C1	C10	111.713
H3	C1	H4	107.895	H3	C1	C10	110.764
H4	C1	C10	110.545	S5	C7	H8	107.401
S5	C7	H9	106.319	S5	C7	C10	110.799
H6	S5	C7	95.883	C7	C10	H11	107.852
C7	C10	C16	110.425	H8	C7	H9	109.617
H8	C7	C10	110.987	H9	C7	C10	111.531
C10	C16	C12	115.238	C10	C16	H17	107.471
C10	C16	H18	109.033	H11	C10	C16	107.617
C12	C16	H17	108.770	C12	C16	H18	109.812
H13	C12	H14	107.244	H13	C12	H15	107.683
H13	C12	C16	110.700	H14	C12	H15	107.738
H14	C12	C16	112.273	H15	C12	C16	111.000
H17	C16	H18	106.106

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.374
2	H	0.145
3	H	0.117
4	H	0.117
5	S	-0.017
6	H	0.035
7	C	-0.417
8	H	0.151
9	H	0.155
10	C	-0.042
11	H	0.119
12	C	-0.374
13	H	0.120
14	H	0.120
15	H	0.123
16	C	-0.199
17	H	0.114
18	H	0.107

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

	x	y	z	Total
	1.720	-0.806	0.927	2.114
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.785	2.574	-1.878
y	2.574	-45.963	-1.598
z	-1.878	-1.598	-48.405

Traceless
	x	y	z
x	-3.601	2.574	-1.878
y	2.574	3.632	-1.598
z	-1.878	-1.598	-0.031

Polar
3z²-r²	-0.062
x²-y²	-4.822
xy	2.574
xz	-1.878
yz	-1.598

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	301.176
(<r²>)^1/2	17.354

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)

using model chemistry: BLYP/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-Butanethiol, 2-methyl-)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)