CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-44.359991
Energy at 298.15K	-44.373132
Nuclear repulsion energy	142.081369

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3329	2989	40.98
2	A	3296	2960	63.47
3	A	3289	2953	189.74
4	A	3278	2943	55.45
5	A	3275	2941	59.71
6	A	3259	2927	38.07
7	A	3246	2915	17.82
8	A	3228	2899	14.71
9	A	3218	2890	21.12
10	A	3214	2886	90.70
11	A	3205	2878	23.70
12	A	2895	2600	26.13
13	A	1636	1469	5.74
14	A	1632	1466	7.46
15	A	1630	1464	3.48
16	A	1627	1461	1.49
17	A	1620	1454	3.68
18	A	1613	1448	4.31
19	A	1560	1401	3.30
20	A	1553	1394	2.93
21	A	1522	1367	4.25
22	A	1511	1357	2.69
23	A	1443	1296	1.62
24	A	1427	1281	26.98
25	A	1387	1246	8.30
26	A	1332	1196	9.80
27	A	1274	1144	1.77
28	A	1239	1112	3.59
29	A	1179	1058	1.66
30	A	1118	1004	1.12
31	A	1104	992	1.27
32	A	1058	950	2.95
33	A	1013	910	1.87
34	A	977	877	3.60
35	A	932	837	1.39
36	A	856	768	0.40
37	A	838	753	7.90
38	A	767	688	2.07
39	A	482	433	0.06
40	A	420	377	0.48
41	A	403	362	1.08
42	A	276	247	0.34
43	A	253	228	0.44
44	A	226	203	0.27
45	A	214	192	1.78
46	A	178	160	22.21
47	A	97	87	0.96
48	A	55	49	8.82

Unscaled Zero Point Vibrational Energy (zpe) 37589.8 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 33755.7 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 HF/CEP-31G*

A	B	C
0.14523	0.04955	0.03963

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.498	1.830	-0.014
H2	-1.521	1.944	-0.373
H3	-0.490	2.065	1.053
H4	0.120	2.571	-0.524
S5	-2.506	-0.739	-0.316
H6	-2.926	-1.831	0.333
C7	-0.822	-0.663	0.426
H8	-0.912	-0.444	1.488
H9	-0.375	-1.646	0.313
C10	0.050	0.409	-0.264
H11	0.040	0.215	-1.338
C12	2.276	-0.950	-0.200
H13	3.322	-0.887	0.103
H14	1.861	-1.855	0.248
H15	2.250	-1.072	-1.286
C16	1.514	0.320	0.230
H17	2.052	1.188	-0.155
H18	1.534	0.408	1.320

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0894	1.0930	1.0916	3.2747	4.4062	2.5524	2.7567	3.4935	1.5432	2.1564	3.9318	4.6895	4.3834	4.1942	2.5281	2.6340	2.8166
H2	1.0894		1.7635	1.7625	2.8595	4.0896	2.8154	3.0886	3.8307	2.1991	2.5214	4.7771	5.6299	5.1242	4.9141	3.4949	3.6586	3.8155
H3	1.0930	1.7635		1.7657	3.7148	4.6505	2.8189	2.5807	3.7858	2.1834	3.0694	4.2793	4.9143	4.6414	4.7770	2.7822	2.9486	2.6294
H4	1.0916	1.7625	1.7657		4.2307	5.4211	3.5001	3.7690	4.3278	2.1786	2.4936	4.1417	4.7547	4.8186	4.2884	2.7537	2.4048	3.1752
S5	3.2747	2.8595	3.7148	4.2307		1.3370	1.8420	2.4258	2.4003	2.8032	2.9059	4.7881	5.8457	4.5431	4.8658	4.1937	4.9523	4.5074
H6	4.4062	4.0896	4.6505	5.4211	1.3370		2.4082	2.7050	2.5581	3.7725	3.9723	5.3025	6.3235	4.7882	5.4760	4.9350	5.8429	5.0872
C7	2.5524	2.8154	2.8189	3.5001	1.8420	2.4082		1.0889	1.0856	1.5447	2.1512	3.1731	4.1627	2.9412	3.5401	2.5423	3.4682	2.7383
H8	2.7567	3.0886	2.5807	3.7690	2.4258	2.7050	1.0889		1.7653	2.1733	3.0549	3.6424	4.4768	3.3496	4.2529	2.8377	3.7620	2.5952
H9	3.4935	3.8307	3.7858	4.3278	2.4003	2.5581	1.0856	1.7653		2.1765	2.5226	2.7877	3.7800	2.2467	3.1263	2.7278	3.7610	2.9796
C10	1.5432	2.1991	2.1834	2.1786	2.8032	3.7725	1.5447	2.1733	2.1765		1.0921	2.6086	3.5385	2.9442	2.8422	1.5479	2.1512	2.1704
H11	2.1564	2.5214	3.0694	2.4936	2.9059	3.9723	2.1512	3.0549	2.5226	1.0921		2.7660	3.7503	3.1809	2.5579	2.1552	2.5288	3.0556
C12	3.9318	4.7771	4.2793	4.1417	4.7881	5.3025	3.1731	3.6424	2.7877	2.6086	2.7660		1.0917	1.0911	1.0927	1.5423	2.1509	2.1697
H13	4.6895	5.6299	4.9143	4.7547	5.8457	6.3235	4.1627	4.4768	3.7800	3.5385	3.7503	1.0917		1.7586	1.7648	2.1773	2.4467	2.5211
H14	4.3834	5.1242	4.6414	4.8186	4.5431	4.7882	2.9412	3.3496	2.2467	2.9442	3.1809	1.0911	1.7586		1.7652	2.2024	3.0759	2.5255
H15	4.1942	4.9141	4.7770	4.2884	4.8658	5.4760	3.5401	4.2529	3.1263	2.8422	2.5579	1.0927	1.7648	1.7652		2.1858	2.5352	3.0815
C16	2.5281	3.4949	2.7822	2.7537	4.1937	4.9350	2.5423	2.8377	2.7278	1.5479	2.1552	1.5423	2.1773	2.2024	2.1858		1.0921	1.0937
H17	2.6340	3.6586	2.9486	2.4048	4.9523	5.8429	3.4682	3.7620	3.7610	2.1512	2.5288	2.1509	2.4467	3.0759	2.5352	1.0921		1.7480
H18	2.8166	3.8155	2.6294	3.1752	4.5074	5.0872	2.7383	2.5952	2.9796	2.1704	3.0556	2.1697	2.5211	2.5255	3.0815	1.0937	1.7480

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	111.496	C1	C10	H11	108.614
C1	C10	C16	109.740	H2	C1	H3	107.813
H2	C1	H4	107.823	H2	C1	C10	112.149
H3	C1	H4	107.843	H3	C1	C10	110.674
H4	C1	C10	110.382	S5	C7	H8	108.997
S5	C7	H9	107.311	S5	C7	C10	111.428
H6	S5	C7	97.215	C7	C10	H11	108.112
C7	C10	C16	110.580	H8	C7	H9	108.546
H8	C7	C10	110.010	H9	C7	C10	110.463
C10	C16	C12	115.164	C10	C16	H17	107.900
C10	C16	H18	109.290	H11	C10	C16	108.205
C12	C16	H17	108.258	C12	C16	H18	109.625
H13	C12	H14	107.344	H13	C12	H15	107.779
H13	C12	C16	110.336	H14	C12	H15	107.863
H14	C12	C16	112.380	H15	C12	C16	110.952
H17	C16	H18	106.213

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.353
2	H	0.154
3	H	0.090
4	H	0.112
5	S	-0.180
6	H	0.103
7	C	-0.327
8	H	0.128
9	H	0.145
10	C	0.017
11	H	0.107
12	C	-0.328
13	H	0.138
14	H	0.093
15	H	0.101
16	C	-0.193
17	H	0.115
18	H	0.078

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

	x	y	z	Total
	1.505	-0.529	1.026	1.897
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.896	2.457	-2.361
y	2.457	-45.394	-2.197
z	-2.361	-2.197	-47.331

Traceless
	x	y	z
x	-4.534	2.457	-2.361
y	2.457	3.720	-2.197
z	-2.361	-2.197	0.814

Polar
3z²-r²	1.629
x²-y²	-5.503
xy	2.457
xz	-2.361
yz	-2.197

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

	x	y	z
x	11.840	0.446	0.562
y	0.446	9.446	-0.226
z	0.562	-0.226	8.095

<r²> (average value of r²) Å²

<r²>	201.665
(<r²>)^1/2	14.201

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

using model chemistry: HF/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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All results from a given calculation for C5H12S (1-Butanethiol, 2-methyl-)

using model chemistry: HF/CEP-31G*

States and conformations

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