CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-596.065698
Energy at 298.15K	-596.078479
Nuclear repulsion energy	304.980762

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	3009	14.51
2	A	3098	2995	30.01
3	A	3089	2986	50.16
4	A	3084	2981	56.92
5	A	3081	2978	11.90
6	A	3046	2945	26.18
7	A	3038	2937	13.69
8	A	3027	2926	34.72
9	A	3023	2922	25.78
10	A	3009	2909	18.38
11	A	2999	2899	1.87
12	A	2679	2590	5.61
13	A	1511	1460	8.27
14	A	1504	1453	10.43
15	A	1503	1452	3.93
16	A	1501	1451	1.02
17	A	1490	1440	2.13
18	A	1482	1433	5.24
19	A	1420	1372	8.29
20	A	1418	1371	2.86
21	A	1390	1343	3.39
22	A	1373	1327	0.75
23	A	1336	1291	1.31
24	A	1309	1265	8.85
25	A	1274	1232	7.19
26	A	1231	1190	6.16
27	A	1179	1140	0.71
28	A	1144	1106	2.66
29	A	1082	1046	1.12
30	A	1034	1000	0.73
31	A	1028	994	2.17
32	A	985	952	4.91
33	A	938	907	0.33
34	A	893	863	2.62
35	A	870	841	0.73
36	A	802	776	1.08
37	A	774	748	7.28
38	A	714	690	1.38
39	A	456	441	0.13
40	A	396	383	0.07
41	A	378	366	0.84
42	A	252	243	0.00
43	A	235	227	0.56
44	A	205	198	0.17
45	A	196	190	1.19
46	A	152	147	11.39
47	A	97	94	0.10
48	A	64	62	6.10

Unscaled Zero Point Vibrational Energy (zpe) 34951.9 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 33784.5 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 B3LYP/cc-pVTZ

A	B	C
0.14770	0.04980	0.03990

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.035	1.912	-0.007
H2	-0.986	2.109	-0.334
H3	0.100	2.173	1.052
H4	0.697	2.582	-0.557
S5	-2.221	-0.408	-0.173
H6	-2.702	-1.492	0.461
C7	-0.502	-0.516	0.496
H8	-0.524	-0.286	1.562
H9	-0.169	-1.542	0.369
C10	0.437	0.451	-0.231
H11	0.370	0.236	-1.303
C12	2.507	-1.114	-0.217
H13	3.563	-1.160	0.055
H14	2.015	-1.961	0.261
H15	2.439	-1.258	-1.298
C16	1.899	0.225	0.200
H17	2.500	1.031	-0.230
H18	1.973	0.343	1.286

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0897	1.0929	1.0909	3.2401	4.3927	2.5374	2.7574	3.4808	1.5318	2.1446	3.9133	4.6781	4.3584	4.1822	2.5223	2.6268	2.8087
H2	1.0897		1.7615	1.7622	2.8084	4.0675	2.7957	3.0891	3.8074	2.1875	2.5067	4.7545	5.6148	5.0920	4.8981	3.4864	3.6498	3.8075
H3	1.0929	1.7615		1.7642	3.6807	4.6510	2.8117	2.5874	3.7877	2.1743	3.0614	4.2681	4.9091	4.6251	4.7714	2.7857	2.9513	2.6297
H4	1.0909	1.7622	1.7642		4.1958	5.4027	3.4856	3.7689	4.3152	2.1716	2.4837	4.1300	4.7530	4.8013	4.2813	2.7518	2.4005	3.1680
S5	3.2401	2.8084	3.6807	4.1958		1.3446	1.8475	2.4299	2.4068	2.7943	2.8988	4.7810	5.8368	4.5327	4.8683	4.1848	4.9353	4.5036
H6	4.3927	4.0675	4.6510	5.4027	1.3446		2.4067	2.7226	2.5357	3.7564	3.9412	5.2670	6.2867	4.7446	5.4383	4.9179	5.8224	5.0898
C7	2.5374	2.7957	2.8117	3.4856	1.8475	2.4067		1.0906	1.0866	1.5324	2.1364	3.1503	4.1392	2.9121	3.5237	2.5305	3.4544	2.7368
H8	2.7574	3.0891	2.5874	3.7689	2.4299	2.7226	1.0906		1.7692	2.1639	3.0462	3.6111	4.4424	3.3085	4.2307	2.8260	3.7532	2.5898
H9	3.4808	3.8074	3.7877	4.3152	2.4068	2.5357	1.0866	1.7692		2.1683	2.4998	2.7727	3.7640	2.2260	3.1073	2.7255	3.7552	2.9974
C10	1.5318	2.1875	2.1743	2.1716	2.7943	3.7564	1.5324	2.1639	2.1683		1.0952	2.5952	3.5277	2.9243	2.8394	1.5403	2.1422	2.1613
H11	2.1446	2.5067	3.0614	2.4837	2.8988	3.9412	2.1364	3.0462	2.4998	1.0952		2.7520	3.7404	3.1599	2.5523	2.1441	2.5140	3.0471
C12	3.9133	4.7545	4.2681	4.1300	4.7810	5.2670	3.1503	3.6111	2.7727	2.5952	2.7520		1.0908	1.0905	1.0920	1.5290	2.1452	2.1604
H13	4.6781	5.6148	4.9091	4.7530	5.8368	6.2867	4.1392	4.4424	3.7640	3.5277	3.7404	1.0908		1.7551	1.7613	2.1697	2.4519	2.5099
H14	4.3584	5.0920	4.6251	4.8013	4.5327	4.7446	2.9121	3.3085	2.2260	2.9243	3.1599	1.0905	1.7551		1.7619	2.1906	3.0710	2.5223
H15	4.1822	4.8981	4.7714	4.2813	4.8683	5.4383	3.5237	4.2307	3.1073	2.8394	2.5523	1.0920	1.7613	1.7619		2.1753	2.5262	3.0744
C16	2.5223	3.4864	2.7857	2.7518	4.1848	4.9179	2.5305	2.8260	2.7255	1.5403	2.1441	1.5290	2.1697	2.1906	2.1753		1.0931	1.0950
H17	2.6268	3.6498	2.9513	2.4005	4.9353	5.8224	3.4544	3.7532	3.7552	2.1422	2.5140	2.1452	2.4519	3.0710	2.5262	1.0931		1.7457
H18	2.8087	3.8075	2.6297	3.1680	4.5036	5.0898	2.7368	2.5898	2.9974	2.1613	3.0471	2.1604	2.5099	2.5223	3.0744	1.0950	1.7457

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	111.807	C1	C10	H11	108.296
C1	C10	C16	110.378	H2	C1	H3	107.621
H2	C1	H4	107.829	H2	C1	C10	112.011
H3	C1	H4	107.779	H3	C1	C10	110.760
H4	C1	C10	110.671	S5	C7	H8	108.846
S5	C7	H9	107.371	S5	C7	C10	111.192
H6	S5	C7	96.600	C7	C10	H11	107.627
C7	C10	C16	110.883	H8	C7	H9	108.701
H8	C7	C10	110.027	H9	C7	C10	110.623
C10	C16	C12	115.459	C10	C16	H17	107.663
C10	C16	H18	109.031	H11	C10	C16	107.686
C12	C16	H17	108.658	C12	C16	H18	109.732
H13	C12	H14	107.146	H13	C12	H15	107.584
H13	C12	C16	110.720	H14	C12	H15	107.659
H14	C12	C16	112.418	H15	C12	C16	111.091
H17	C16	H18	105.850

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.299	-0.601
2	H	0.108	0.200
3	H	0.085	0.127
4	H	0.092	0.116
5	S	-0.173	-0.327
6	H	0.082	0.199
7	C	-0.168	-0.493
8	H	0.102	0.174
9	H	0.112	0.176
10	C	-0.027	0.515
11	H	0.091	-0.011
12	C	-0.308	-0.204
13	H	0.101	0.069
14	H	0.090	0.040
15	H	0.094	0.037
16	C	-0.155	-0.061
17	H	0.090	0.020
18	H	0.082	0.022

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

	x	y	z	Total
	1.398	-0.522	0.750	1.670
CHELPG
AIM
ESP	1.428	-0.542	0.775	1.712

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.286	2.053	-1.542
y	2.053	-47.015	-1.687
z	-1.542	-1.687	-48.332

Traceless
	x	y	z
x	-2.613	2.053	-1.542
y	2.053	2.294	-1.687
z	-1.542	-1.687	0.319

Polar
3z²-r²	0.638
x²-y²	-3.271
xy	2.053
xz	-1.542
yz	-1.687

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

	x	y	z
x	14.190	0.274	0.211
y	0.274	11.643	-0.227
z	0.211	-0.227	9.999

<r²> (average value of r²) Å²

<r²>	289.296
(<r²>)^1/2	17.009

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

using model chemistry: B3LYP/cc-pVTZ

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 (1-Butanethiol, 2-methyl-)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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