CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-595.516032
Energy at 298.15K	-595.528986
HF Energy	-595.258167
Nuclear repulsion energy	300.972384

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	2989	76.16
2	A'	3148	2989	48.70
3	A'	3115	2957	24.63
4	A'	3077	2920	2.38
5	A'	3071	2915	34.91
6	A'	3052	2897	13.77
7	A'	2724	2586	25.93
8	A'	1561	1482	7.75
9	A'	1558	1479	7.19
10	A'	1544	1466	0.89
11	A'	1536	1458	7.81
12	A'	1470	1395	5.33
13	A'	1428	1356	0.80
14	A'	1383	1312	24.61
15	A'	1305	1239	14.03
16	A'	1235	1173	1.91
17	A'	1169	1110	3.31
18	A'	1042	989	0.59
19	A'	1006	955	2.22
20	A'	891	845	0.97
21	A'	793	753	1.12
22	A'	771	732	5.90
23	A'	533	506	0.84
24	A'	385	365	0.50
25	A'	260	247	0.95
26	A'	248	236	0.46
27	A'	188	179	1.89
28	A"	3173	3012	16.32
29	A"	3147	2987	19.09
30	A"	3142	2983	7.39
31	A"	3110	2952	14.58
32	A"	3072	2916	28.50
33	A"	1549	1470	0.73
34	A"	1537	1459	0.71
35	A"	1451	1377	7.48
36	A"	1409	1337	1.88
37	A"	1350	1281	0.05
38	A"	1246	1182	2.52
39	A"	1129	1071	0.18
40	A"	1002	951	0.22
41	A"	982	932	0.65
42	A"	948	899	0.19
43	A"	787	747	2.48
44	A"	373	354	0.02
45	A"	243	230	0.22
46	A"	189	179	18.23
47	A"	100	95	0.62
48	A"	58	55	7.49

Unscaled Zero Point Vibrational Energy (zpe) 35816.5 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 33997.0 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 B2PLYP/6-31G*

A	B	C
0.19776	0.03979	0.03713

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.631	-0.438	0.000
H2	2.565	0.140	0.000
S3	-2.191	1.357	0.000
H4	-3.280	0.570	0.000
C5	-0.911	0.018	0.000
C6	0.497	0.607	0.000
C7	1.631	-1.305	1.264
C8	1.631	-1.305	-1.264
H9	-1.067	-0.600	0.886
H10	-1.067	-0.600	-0.886
H11	0.611	1.251	-0.880
H12	0.611	1.251	0.880
H13	2.523	-1.938	-1.296
H14	2.523	-1.938	1.296
H15	0.759	-1.966	1.299
H16	0.759	-1.966	-1.299
H17	1.623	-0.689	2.169
H18	1.623	-0.689	-2.169

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0977	4.2222	5.0137	2.5827	1.5412	1.5333	1.5333	2.8447	2.8447	2.1598	2.1598	2.1743	2.1743	2.1875	2.1875	2.1836	2.1836
H2	1.0977		4.9088	5.8608	3.4779	2.1193	2.1348	2.1348	3.8109	3.8109	2.4134	2.4134	2.4493	2.4493	3.0631	3.0631	2.5055	2.5055
S3	4.2222	4.9088		1.3438	1.8521	2.7911	4.8262	4.8262	2.4243	2.4243	2.9391	2.9391	5.8957	5.8957	4.6302	4.6302	4.8417	4.8417
H4	5.0137	5.8608	1.3438		2.4327	3.7779	5.4071	5.4071	2.6555	2.6555	4.0476	4.0476	6.4538	6.4538	4.9441	4.9441	5.5081	5.5081
C5	2.5827	3.4779	1.8521	2.4327		1.5266	3.1324	3.1324	1.0915	1.0915	2.1476	2.1476	4.1595	4.1595	2.9014	2.9014	3.4103	3.4103
C6	1.5412	2.1193	2.7911	3.7779	1.5266		2.5570	2.5570	2.1655	2.1655	1.0965	1.0965	3.5013	3.5013	2.8945	2.8945	2.7663	2.7663
C7	1.5333	2.1348	4.8262	5.4071	3.1324	2.5570		2.5282	2.8145	3.5214	3.4886	2.7788	2.7842	1.0942	1.0945	2.7870	1.0946	3.4879
C8	1.5333	2.1348	4.8262	5.4071	3.1324	2.5570	2.5282		3.5214	2.8145	2.7788	3.4886	1.0942	2.7842	2.7870	1.0945	3.4879	1.0946
H9	2.8447	3.8109	2.4243	2.6555	1.0915	2.1655	2.8145	3.5214		1.7716	3.0598	2.4990	4.4094	3.8536	2.3185	3.1589	2.9826	4.0719
H10	2.8447	3.8109	2.4243	2.6555	1.0915	2.1655	3.5214	2.8145	1.7716		2.4990	3.0598	3.8536	4.4094	3.1589	2.3185	4.0719	2.9826
H11	2.1598	2.4134	2.9391	4.0476	2.1476	1.0965	3.4886	2.7788	3.0598	2.4990		1.7596	3.7414	4.3081	3.8888	3.2482	3.7530	2.5400
H12	2.1598	2.4134	2.9391	4.0476	2.1476	1.0965	2.7788	3.4886	2.4990	3.0598	1.7596		4.3081	3.7414	3.2482	3.8888	2.5400	3.7530
H13	2.1743	2.4493	5.8957	6.4538	4.1595	3.5013	2.7842	1.0942	4.4094	3.8536	3.7414	4.3081		2.5925	3.1381	1.7638	3.7916	1.7692
H14	2.1743	2.4493	5.8957	6.4538	4.1595	3.5013	1.0942	2.7842	3.8536	4.4094	4.3081	3.7414	2.5925		1.7638	3.1381	1.7692	3.7916
H15	2.1875	3.0631	4.6302	4.9441	2.9014	2.8945	1.0945	2.7870	2.3185	3.1589	3.8888	3.2482	3.1381	1.7638		2.5985	1.7704	3.7956
H16	2.1875	3.0631	4.6302	4.9441	2.9014	2.8945	2.7870	1.0945	3.1589	2.3185	3.2482	3.8888	1.7638	3.1381	2.5985		3.7956	1.7704
H17	2.1836	2.5055	4.8417	5.5081	3.4103	2.7663	1.0946	3.4879	2.9826	4.0719	3.7530	2.5400	3.7916	1.7692	1.7704	3.7956		4.3380
H18	2.1836	2.5055	4.8417	5.5081	3.4103	2.7663	3.4879	1.0946	4.0719	2.9826	2.5400	3.7530	1.7692	3.7916	3.7956	1.7704	4.3380

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	114.675	C1	C6	H11	108.767
C1	C6	H12	108.767	C1	C7	H14	110.579
C1	C7	H15	111.614	C1	C7	H17	111.293
C1	C8	H13	110.579	C1	C8	H16	111.614
C1	C8	H18	111.293	H2	C1	C6	105.623
H2	C1	C7	107.313	H2	C1	C8	107.313
S3	C5	C6	111.033	S3	C5	H9	108.095
S3	C5	H10	108.095	H4	S3	C5	97.872
C5	C6	H11	108.811	C5	C6	H12	108.811
C6	C1	C7	112.546	C6	C1	C8	112.546
C6	C5	H9	110.514	C6	C5	H10	110.514
C7	C1	C8	111.069	H9	C5	H10	108.496
H11	C6	H12	106.719	H13	C8	H16	107.383
H13	C8	H18	107.860	H14	C7	H15	107.383
H14	C7	H17	107.860	H15	C7	H17	107.940
H16	C8	H18	107.940

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.106
2	H	0.145
3	S	-0.078
4	H	0.087
5	C	-0.432
6	C	-0.294
7	C	-0.463
8	C	-0.463
9	H	0.185
10	H	0.185
11	H	0.162
12	H	0.162
13	H	0.153
14	H	0.153
15	H	0.148
16	H	0.148
17	H	0.153
18	H	0.153

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	11.609	-1.451	0.000
y	-1.451	9.861	0.000
z	0.000	0.000	8.920

<r²> (average value of r²) Å²

<r²>	310.946
(<r²>)^1/2	17.634

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

using model chemistry: B2PLYP/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
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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
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All results from a given calculation for C5H12S (1-Butanethiol, 3-methyl-)

using model chemistry: B2PLYP/6-31G*

States and conformations

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