CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-595.990235
Energy at 298.15K	-596.003170
Nuclear repulsion energy	316.230734

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3006	25.90
2	A	3139	3003	30.18
3	A	3136	3000	24.15
4	A	3128	2992	29.74
5	A	3123	2988	53.71
6	A	3117	2982	1.36
7	A	3063	2931	28.32
8	A	3055	2923	17.99
9	A	3050	2918	23.47
10	A	3047	2915	16.16
11	A	3032	2901	3.25
12	A	2716	2598	6.72
13	A	1522	1456	3.93
14	A	1508	1442	5.47
15	A	1503	1438	24.81
16	A	1492	1428	2.33
17	A	1490	1426	4.03
18	A	1485	1421	1.76
19	A	1424	1362	8.01
20	A	1414	1352	11.61
21	A	1405	1344	5.36
22	A	1386	1326	1.13
23	A	1351	1292	0.42
24	A	1324	1266	3.36
25	A	1258	1204	29.18
26	A	1208	1155	3.00
27	A	1182	1131	7.92
28	A	1164	1113	1.03
29	A	1098	1050	1.83
30	A	1048	1002	12.24
31	A	990	947	3.09
32	A	974	932	0.76
33	A	937	896	2.05
34	A	933	892	1.08
35	A	903	864	4.19
36	A	800	766	2.98
37	A	698	668	2.68
38	A	479	458	0.44
39	A	406	388	0.60
40	A	374	357	0.13
41	A	364	348	0.22
42	A	333	319	1.22
43	A	252	241	1.00
44	A	239	228	2.39
45	A	227	218	0.13
46	A	198	189	1.98
47	A	173	166	17.39
48	A	60	57	1.96

Unscaled Zero Point Vibrational Energy (zpe) 35173.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 33650.0 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 mPW1PW91/6-311G**

A	B	C
0.12332	0.07112	0.04821

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.170	-1.646	0.119
H2	-2.063	-2.052	-0.362
H3	-0.330	-2.292	-0.140
H4	-1.315	-1.709	1.202
C5	0.546	1.866	-0.034
H6	-0.272	2.507	0.302
H7	1.462	2.245	0.423
H8	0.646	1.966	-1.118
S9	1.760	-0.620	-0.103
H10	2.686	0.197	0.430
C11	0.299	0.416	0.351
H12	0.180	0.337	1.437
C13	-0.945	-0.197	-0.312
H14	-0.775	-0.181	-1.396
C15	-2.196	0.629	-0.012
H16	-2.357	0.718	1.067
H17	-2.146	1.635	-0.432
H18	-3.077	0.142	-0.437

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0923	1.0909	1.0944	3.9123	4.2529	4.7079	4.2280	3.1121	4.2848	2.5426	2.7378	1.5281	2.1442	2.4994	2.8105	3.4669	2.6723
H2	1.0923		1.7640	1.7665	4.7189	4.9427	5.6134	4.9048	4.0905	5.3137	3.4900	3.7386	2.1662	2.4961	2.7070	3.1306	3.6882	2.4178
H3	1.0909	1.7640		1.7638	4.2510	4.8196	4.9108	4.4769	2.6765	3.9513	2.8230	3.1082	2.1899	2.4965	3.4688	3.8248	4.3362	3.6821
H4	1.0944	1.7665	1.7638		4.2161	4.4351	4.8947	4.7680	3.5134	4.4986	2.8010	2.5458	2.1710	3.0619	2.7778	2.6449	3.8128	3.0351
C5	3.9123	4.7189	4.2510	4.2161		1.0923	1.0918	1.0925	2.7674	2.7531	1.5212	2.1529	2.5610	2.7912	3.0084	3.3107	2.7310	4.0323
H6	4.2529	4.9427	4.8196	4.4351	1.0923		1.7582	1.7752	3.7508	3.7551	2.1685	2.4896	2.8535	3.2189	2.7066	2.8515	2.1932	3.7421
H7	4.7079	5.6134	4.9108	4.8947	1.0918	1.7582		1.7658	2.9281	2.3859	2.1689	2.5120	3.5072	3.7682	4.0229	4.1636	3.7579	5.0758
H8	4.2280	4.9048	4.4769	4.7680	1.0925	1.7752	1.7658		2.9931	3.1121	2.1639	3.0651	2.8038	2.5897	3.3296	3.9178	2.8938	4.2010
S9	3.1121	4.0905	2.6765	3.5134	2.7674	3.7508	2.9281	2.9931		1.3446	1.8467	2.4042	2.7452	2.8789	4.1492	4.4842	4.5215	4.9073
H10	4.2848	5.3137	3.9513	4.4986	2.7531	3.7551	2.3859	3.1121	1.3446		2.3974	2.7038	3.7263	3.9306	4.9207	5.1098	5.1140	5.8273
C11	2.5426	3.4900	2.8230	2.8010	1.5212	2.1685	2.1689	2.1639	1.8467	2.3974		1.0947	1.5376	2.1362	2.5310	2.7681	2.8424	3.4777
H12	2.7378	3.7386	3.1082	2.5458	2.1529	2.4896	2.5120	3.0651	2.4042	2.7038	1.0947		2.1472	3.0341	2.7986	2.5927	3.2536	3.7625
C13	1.5281	2.1662	2.1899	2.1710	2.5610	2.8535	3.5072	2.8038	2.7452	3.7263	1.5376	2.1472		1.0975	1.5293	2.1760	2.1940	2.1622
H14	2.1442	2.4961	2.4965	3.0619	2.7912	3.2189	3.7682	2.5897	2.8789	3.9306	2.1362	3.0341	1.0975		2.1429	3.0626	2.4712	2.5147
C15	2.4994	2.7070	3.4688	2.7778	3.0084	2.7066	4.0229	3.3296	4.1492	4.9207	2.5310	2.7986	1.5293	2.1429		1.0947	1.0907	1.0922
H16	2.8105	3.1306	3.8248	2.6449	3.3107	2.8515	4.1636	3.9178	4.4842	5.1098	2.7681	2.5927	2.1760	3.0626	1.0947		1.7693	1.7635
H17	3.4669	3.6882	4.3362	3.8128	2.7310	2.1932	3.7579	2.8938	4.5215	5.1140	2.8424	3.2536	2.1940	2.4712	1.0907	1.7693		1.7591
H18	2.6723	2.4178	3.6821	3.0351	4.0323	3.7421	5.0758	4.2010	4.9073	5.8273	3.4777	3.7625	2.1622	2.5147	1.0922	1.7635	1.7591

picture of 2-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	112.066	C1	C13	H14	108.385
C1	C13	C15	109.670	H2	C1	H3	107.796
H2	C1	H4	107.766	H2	C1	C13	110.407
H3	C1	H4	107.633	H3	C1	C13	112.398
H4	C1	C13	110.665	C5	C11	S9	110.136
C5	C11	H12	109.702	C5	C11	C13	113.705
H6	C5	H7	107.218	H6	C5	H8	108.680
H6	C5	C11	111.078	H7	C5	H8	107.879
H7	C5	C11	111.149	H8	C5	C11	110.701
S9	C11	H12	106.845	S9	C11	C13	108.071
H10	S9	C11	96.117	C11	C13	H14	107.141
C11	C13	C15	111.228	H12	C11	C13	108.131
C13	C15	H16	110.961	C13	C15	H17	112.660
C13	C15	H18	110.023	H14	C13	C15	108.205
H16	C15	H17	108.114	H16	C15	H18	107.492
H17	C15	H18	107.389

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.295
2	H	0.122
3	H	0.144
4	H	0.119
5	C	-0.289
6	H	0.128
7	H	0.127
8	H	0.143
9	S	-0.047
10	H	0.080
11	C	-0.369
12	H	0.177
13	C	-0.259
14	H	0.154
15	C	-0.312
16	H	0.121
17	H	0.129
18	H	0.127

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

	x	y	z	Total
	-0.965	1.405	0.613	1.811
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.958	2.769	1.835
y	2.769	-48.348	0.817
z	1.835	0.817	-48.471

Traceless
	x	y	z
x	1.451	2.769	1.835
y	2.769	-0.634	0.817
z	1.835	0.817	-0.818

Polar
3z²-r²	-1.635
x²-y²	1.390
xy	2.769
xz	1.835
yz	0.817

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

	x	y	z
x	12.979	-0.353	0.051
y	-0.353	11.587	0.279
z	0.051	0.279	9.087

<r²> (average value of r²) Å²

<r²>	248.840
(<r²>)^1/2	15.775

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)

using model chemistry: mPW1PW91/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H12S (2-Butanethiol, 3-methyl-)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)