CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-45.104909
Energy at 298.15K	-45.117821
HF Energy	-44.358642
Nuclear repulsion energy	141.166337

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 MP2/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3015	85.56
2	A'	3172	3012	59.55
3	A'	3120	2962	31.87
4	A'	3096	2940	37.85
5	A'	3080	2924	5.94
6	A'	3075	2919	17.88
7	A'	2752	2612	16.67
8	A'	1539	1461	12.46
9	A'	1536	1458	8.64
10	A'	1517	1441	0.77
11	A'	1512	1436	6.98
12	A'	1454	1381	9.05
13	A'	1417	1346	5.09
14	A'	1383	1313	19.69
15	A'	1294	1228	12.55
16	A'	1238	1176	2.77
17	A'	1166	1107	2.61
18	A'	1050	997	1.38
19	A'	1013	962	2.33
20	A'	897	851	1.37
21	A'	801	761	2.57
22	A'	787	747	4.11
23	A'	530	503	1.15
24	A'	380	361	0.40
25	A'	265	251	0.51
26	A'	248	235	0.68
27	A'	191	181	2.10
28	A"	3198	3036	22.54
29	A"	3171	3010	30.39
30	A"	3169	3009	0.00
31	A"	3148	2988	15.42
32	A"	3073	2918	38.08
33	A"	1527	1449	1.17
34	A"	1513	1436	0.69
35	A"	1441	1368	11.50
36	A"	1394	1323	0.18
37	A"	1339	1271	0.17
38	A"	1243	1180	4.36
39	A"	1129	1072	0.39
40	A"	1006	955	0.17
41	A"	974	925	1.42
42	A"	939	892	0.23
43	A"	786	746	4.46
44	A"	372	353	0.04
45	A"	248	235	0.03
46	A"	179	170	24.43
47	A"	98	93	0.10
48	A"	41	39	9.55

Unscaled Zero Point Vibrational Energy (zpe) 35837.6 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 34024.2 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 MP2/CEP-31G*

A	B	C
0.19443	0.03959	0.03695

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.306	0.014	0.000
H2	2.135	0.750	0.000
S3	-2.726	1.174	0.000
H4	-3.698	0.231	0.000
C5	-1.296	0.009	0.000
C6	0.000	0.848	0.000
C7	1.452	-0.852	1.272
C8	1.452	-0.852	-1.272
H9	-1.350	-0.626	0.899
H10	-1.350	-0.626	-0.899
H11	-0.002	1.505	-0.891
H12	-0.002	1.505	0.891
H13	2.455	-1.315	-1.311
H14	2.455	-1.315	1.311
H15	0.708	-1.668	1.290
H16	0.708	-1.668	-1.290
H17	1.319	-0.244	2.186
H18	1.319	-0.244	-2.186

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1080	4.1961	5.0088	2.6024	1.5501	1.5458	1.5458	2.8763	2.8763	2.1749	2.1749	2.1916	2.1916	2.2030	2.2030	2.2013	2.2013
H2	1.1080		4.8794	5.8554	3.5099	2.1370	2.1563	2.1563	3.8526	3.8526	2.4354	2.4354	2.4664	2.4664	3.0901	3.0901	2.5360	2.5360
S3	4.1961	4.8794		1.3536	1.8448	2.7456	4.8147	4.8147	2.4381	2.4381	2.8852	2.8852	5.8958	5.8958	4.6409	4.6409	4.8120	4.8120
H4	5.0088	5.8554	1.3536		2.4120	3.7488	5.4142	5.4142	2.6567	2.6567	4.0091	4.0091	6.4784	6.4784	4.9683	4.9683	5.4933	5.4933
C5	2.6024	3.5099	1.8448	2.4120		1.5442	3.1483	3.1483	1.1022	1.1022	2.1696	2.1696	4.1884	4.1884	2.9144	2.9144	3.4181	3.4181
C6	1.5501	2.1370	2.7456	3.7488	1.5442		2.5725	2.5725	2.1919	2.1919	1.1071	1.1071	3.5250	3.5250	2.9155	2.9155	2.7771	2.7771
C7	1.5458	2.1563	4.8147	5.4142	3.1483	2.5725		2.5446	2.8355	3.5521	3.5143	2.7954	2.8092	1.1056	1.1050	2.7907	1.1058	3.5141
C8	1.5458	2.1563	4.8147	5.4142	3.1483	2.5725	2.5446		3.5521	2.8355	2.7954	3.5143	1.1056	2.8092	2.7907	1.1050	3.5141	1.1058
H9	2.8763	3.8526	2.4381	2.6567	1.1022	2.1919	2.8355	3.5521		1.7989	3.0925	2.5213	4.4538	3.8886	2.3394	3.1804	2.9875	4.0977
H10	2.8763	3.8526	2.4381	2.6567	1.1022	2.1919	3.5521	2.8355	1.7989		2.5213	3.0925	3.8886	4.4538	3.1804	2.3394	4.0977	2.9875
H11	2.1749	2.4354	2.8852	4.0091	2.1696	1.1071	3.5143	2.7954	3.0925	2.5213		1.7827	3.7639	4.3404	3.9159	3.2762	3.7782	2.5457
H12	2.1749	2.4354	2.8852	4.0091	2.1696	1.1071	2.7954	3.5143	2.5213	3.0925	1.7827		4.3404	3.7639	3.2762	3.9159	2.5457	3.7782
H13	2.1916	2.4664	5.8958	6.4784	4.1884	3.5250	2.8092	1.1056	4.4538	3.8886	3.7639	4.3404		2.6210	3.1533	1.7830	3.8295	1.7903
H14	2.1916	2.4664	5.8958	6.4784	4.1884	3.5250	1.1056	2.8092	3.8886	4.4538	4.3404	3.7639	2.6210		1.7830	3.1533	1.7903	3.8295
H15	2.2030	3.0901	4.6409	4.9683	2.9144	2.9155	1.1050	2.7907	2.3394	3.1804	3.9159	3.2762	3.1533	1.7830		2.5807	1.7907	3.8066
H16	2.2030	3.0901	4.6409	4.9683	2.9144	2.9155	2.7907	1.1050	3.1804	2.3394	3.2762	3.9159	1.7830	3.1533	2.5807		3.8066	1.7907
H17	2.2013	2.5360	4.8120	5.4933	3.4181	2.7771	1.1058	3.5141	2.9875	4.0977	3.7782	2.5457	3.8295	1.7903	1.7907	3.8066		4.3724
H18	2.2013	2.5360	4.8120	5.4933	3.4181	2.7771	3.5141	1.1058	4.0977	2.9875	2.5457	3.7782	1.7903	3.8295	3.8066	1.7907	4.3724

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	114.499	C1	C6	H11	108.721
C1	C6	H12	108.721	C1	C7	H14	110.401
C1	C7	H15	111.335	C1	C7	H17	111.156
C1	C8	H13	110.401	C1	C8	H16	111.335
C1	C8	H18	111.156	H2	C1	C6	105.815
H2	C1	C7	107.545	H2	C1	C8	107.545
S3	C5	C6	107.894	S3	C5	H9	109.033
S3	C5	H10	109.033	H4	S3	C5	96.697
C5	C6	H11	108.709	C5	C6	H12	108.709
C6	C1	C7	112.391	C6	C1	C8	112.391
C6	C5	H9	110.730	C6	C5	H10	110.730
C7	C1	C8	110.790	H9	C5	H10	109.376
H11	C6	H12	107.245	H13	C8	H16	107.518
H13	C8	H18	108.107	H14	C7	H15	107.518
H14	C7	H17	108.107	H15	C7	H17	108.184
H16	C8	H18	108.184

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-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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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: MP2/CEP-31G*

States and conformations

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