CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-591.497311
Energy at 298.15K	-591.510406
HF Energy	-590.912241
Nuclear repulsion energy	299.850773

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3004	56.49
2	A'	3148	2995	40.89
3	A'	3123	2971	18.51
4	A'	3080	2930	10.23
5	A'	3076	2926	17.71
6	A'	3067	2917	4.47
7	A'	2778	2643	12.00
8	A'	1610	1532	9.82
9	A'	1607	1528	8.51
10	A'	1587	1510	2.58
11	A'	1579	1502	8.35
12	A'	1498	1425	7.47
13	A'	1453	1382	0.37
14	A'	1393	1325	18.22
15	A'	1332	1267	7.53
16	A'	1252	1191	3.17
17	A'	1190	1132	3.44
18	A'	1032	981	2.00
19	A'	1003	954	1.13
20	A'	881	838	0.30
21	A'	775	737	0.83
22	A'	769	731	6.27
23	A'	533	507	1.35
24	A'	391	372	0.38
25	A'	268	255	1.24
26	A'	254	241	0.42
27	A'	197	187	1.85
28	A"	3183	3028	11.45
29	A"	3151	2997	14.94
30	A"	3145	2992	5.21
31	A"	3118	2967	8.97
32	A"	3074	2925	21.76
33	A"	1599	1521	1.19
34	A"	1589	1512	0.82
35	A"	1481	1409	8.14
36	A"	1431	1361	2.93
37	A"	1383	1316	0.00
38	A"	1273	1211	3.24
39	A"	1148	1092	0.00
40	A"	1017	967	1.25
41	A"	1005	957	0.09
42	A"	964	917	0.19
43	A"	802	763	3.26
44	A"	378	359	0.00
45	A"	259	247	0.15
46	A"	196	187	21.38
47	A"	108	102	0.93
48	A"	57	54	7.04

Unscaled Zero Point Vibrational Energy (zpe) 36194.9 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 34432.2 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 MP2/3-21G*

A	B	C
0.19398	0.03969	0.03705

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.552	0.673	0.000
H2	1.933	1.704	0.000
S3	-2.544	-0.265	0.000
H4	-2.931	-1.547	0.000
C5	-0.730	-0.582	0.000
C6	0.000	0.784	0.000
C7	2.084	-0.028	1.276
C8	2.084	-0.028	-1.276
H9	-0.464	-1.154	0.892
H10	-0.464	-1.154	-0.892
H11	-0.314	1.350	-0.887
H12	-0.314	1.350	0.887
H13	3.180	0.009	-1.297
H14	3.180	0.009	1.297
H15	1.778	-1.080	1.296
H16	1.778	-1.080	-1.296
H17	1.702	0.466	2.177
H18	1.702	0.466	-2.177

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0995	4.2021	5.0024	2.6042	1.5556	1.5498	1.5498	2.8628	2.8628	2.1739	2.1739	2.1846	2.1846	2.1912	2.1912	2.1919	2.1919
H2	1.0995		4.8916	5.8509	3.5101	2.1412	2.1563	2.1563	3.8354	3.8354	2.4415	2.4415	2.4716	2.4716	3.0743	3.0743	2.5151	2.5151
S3	4.2021	4.8916		1.3391	1.8418	2.7521	4.8070	4.8070	2.4319	2.4319	2.8935	2.8935	5.8754	5.8754	4.5856	4.5856	4.8275	4.8275
H4	5.0024	5.8509	1.3391		2.4033	3.7449	5.3934	5.3934	2.6528	2.6528	4.0042	4.0042	6.4377	6.4377	4.9068	4.9068	5.5007	5.5007
C5	2.6042	3.5101	1.8418	2.4033		1.5488	3.1392	3.1392	1.0922	1.0922	2.1669	2.1669	4.1613	4.1613	2.8667	2.8667	3.4282	3.4282
C6	1.5556	2.1412	2.7521	3.7449	1.5488		2.5748	2.5748	2.1830	2.1830	1.0982	1.0982	3.5202	3.5202	2.8833	2.8833	2.7815	2.7815
C7	1.5498	2.1563	4.8070	5.3934	3.1392	2.5748		2.5512	2.8122	3.5296	3.5109	2.7932	2.7961	1.0962	1.0954	2.7948	1.0964	3.5085
C8	1.5498	2.1563	4.8070	5.3934	3.1392	2.5748	2.5512		3.5296	2.8122	2.7932	3.5109	1.0962	2.7961	2.7948	1.0954	3.5085	1.0964
H9	2.8628	3.8354	2.4319	2.6528	1.0922	2.1830	2.8122	3.5296		1.7833	3.0755	2.5093	4.4063	3.8459	2.2795	3.1332	2.9945	4.0904
H10	2.8628	3.8354	2.4319	2.6528	1.0922	2.1830	3.5296	2.8122	1.7833		2.5093	3.0755	3.8459	4.4063	3.1332	2.2795	4.0904	2.9945
H11	2.1739	2.4415	2.8935	4.0042	2.1669	1.0982	3.5109	2.7932	3.0755	2.5093		1.7733	3.7647	4.3326	3.8789	3.2327	3.7725	2.5517
H12	2.1739	2.4415	2.8935	4.0042	2.1669	1.0982	2.7932	3.5109	2.5093	3.0755	1.7733		4.3326	3.7647	3.2327	3.8789	2.5517	3.7725
H13	2.1846	2.4716	5.8754	6.4377	4.1613	3.5202	2.7961	1.0962	4.4063	3.8459	3.7647	4.3326		2.5935	3.1414	1.7743	3.8024	1.7795
H14	2.1846	2.4716	5.8754	6.4377	4.1613	3.5202	1.0962	2.7961	3.8459	4.4063	4.3326	3.7647	2.5935		1.7743	3.1414	1.7795	3.8024
H15	2.1912	3.0743	4.5856	4.9068	2.8667	2.8833	1.0954	2.7948	2.2795	3.1332	3.8789	3.2327	3.1414	1.7743		2.5913	1.7806	3.8017
H16	2.1912	3.0743	4.5856	4.9068	2.8667	2.8833	2.7948	1.0954	3.1332	2.2795	3.2327	3.8789	1.7743	3.1414	2.5913		3.8017	1.7806
H17	2.1919	2.5151	4.8275	5.5007	3.4282	2.7815	1.0964	3.5085	2.9945	4.0904	3.7725	2.5517	3.8024	1.7795	1.7806	3.8017		4.3538
H18	2.1919	2.5151	4.8275	5.5007	3.4282	2.7815	3.5085	1.0964	4.0904	2.9945	2.5517	3.7725	1.7795	3.8024	3.8017	1.7806	4.3538

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	114.037	C1	C6	H11	108.772
C1	C6	H12	108.772	C1	C7	H14	110.127
C1	C7	H15	110.688	C1	C7	H17	110.686
C1	C8	H13	110.127	C1	C8	H16	110.688
C1	C8	H18	110.686	H2	C1	C6	106.225
H2	C1	C7	107.747	H2	C1	C8	107.747
S3	C5	C6	108.207	S3	C5	H9	109.285
S3	C5	H10	109.285	H4	S3	C5	96.874
C5	C6	H11	108.698	C5	C6	H12	108.698
C6	C1	C7	112.020	C6	C1	C8	112.020
C6	C5	H9	110.298	C6	C5	H10	110.298
C7	C1	C8	110.790	H9	C5	H10	109.442
H11	C6	H12	107.682	H13	C8	H16	108.104
H13	C8	H18	108.503	H14	C7	H15	108.104
H14	C7	H17	108.503	H15	C7	H17	108.658
H16	C8	H18	108.658

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: MP2/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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: MP2/3-21G*

States and conformations

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