CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-45.558301
Energy at 298.15K	-45.570970
Nuclear repulsion energy	140.366913

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3109	3030	27.19
2	A	3082	3004	46.28
3	A	3070	2991	127.69
4	A	3066	2988	68.30
5	A	3062	2984	11.82
6	A	3026	2949	32.40
7	A	3017	2940	15.59
8	A	2983	2907	49.01
9	A	2983	2907	27.02
10	A	2980	2904	27.54
11	A	2968	2892	23.04
12	A	2477	2414	40.19
13	A	1530	1491	11.75
14	A	1524	1485	16.60
15	A	1522	1483	1.49
16	A	1521	1482	2.95
17	A	1511	1472	1.67
18	A	1492	1454	6.62
19	A	1433	1396	14.90
20	A	1432	1395	3.77
21	A	1389	1354	3.25
22	A	1369	1334	2.24
23	A	1339	1305	0.90
24	A	1309	1276	17.12
25	A	1277	1245	11.92
26	A	1231	1200	6.77
27	A	1182	1152	0.66
28	A	1146	1117	3.74
29	A	1084	1057	1.28
30	A	1038	1012	1.76
31	A	1035	1009	2.13
32	A	989	964	8.52
33	A	926	903	0.56
34	A	882	860	5.28
35	A	858	837	1.49
36	A	797	777	2.07
37	A	756	736	10.43
38	A	682	665	5.69
39	A	451	439	0.28
40	A	388	378	0.16
41	A	373	363	1.62
42	A	247	241	0.08
43	A	225	220	1.20
44	A	207	202	0.11
45	A	189	184	1.78
46	A	131	128	17.71
47	A	92	89	1.34
48	A	57	55	10.51

Unscaled Zero Point Vibrational Energy (zpe) 34717.1 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 33831.8 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/CEP-121G

A	B	C
0.14402	0.04771	0.03834

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.511	1.838	-0.009
H2	-1.542	1.933	-0.369
H3	-0.506	2.076	1.065
H4	0.099	2.593	-0.524
S5	-2.578	-0.717	-0.300
H6	-2.944	-1.939	0.259
C7	-0.796	-0.678	0.435
H8	-0.880	-0.481	1.511
H9	-0.370	-1.674	0.279
C10	0.058	0.414	-0.260
H11	0.040	0.216	-1.344
C12	2.302	-0.958	-0.200
H13	3.359	-0.898	0.093
H14	1.883	-1.857	0.272
H15	2.264	-1.102	-1.289
C16	1.547	0.332	0.217
H17	2.077	1.202	-0.200
H18	1.582	0.447	1.313

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0967	1.1004	1.0985	3.2997	4.5009	2.5711	2.7970	3.5262	1.5542	2.1718	3.9710	4.7408	4.4118	4.2409	2.5597	2.6716	2.8390
H2	1.0967		1.7752	1.7757	2.8463	4.1652	2.8325	3.1303	3.8470	2.2094	2.5299	4.8133	5.6793	5.1486	4.9546	3.5280	3.6963	3.8464
H3	1.1004	1.7752		1.7778	3.7358	4.7656	2.8401	2.6218	3.8334	2.1996	3.0925	4.3238	4.9735	4.6698	4.8292	2.8243	3.0064	2.6598
H4	1.0985	1.7757	1.7778		4.2629	5.5144	3.5243	3.8139	4.3665	2.1953	2.5149	4.1916	4.8164	4.8599	4.3506	2.7850	2.4397	3.1902
S5	3.2997	2.8463	3.7358	4.2629		1.3919	1.9281	2.4935	2.4740	2.8688	2.9686	4.8868	5.9527	4.6393	4.9568	4.2867	5.0359	4.6102
H6	4.5009	4.1652	4.7656	5.5144	1.3919		2.4973	2.8208	2.5876	3.8496	4.0145	5.3570	6.3911	4.8281	5.4975	5.0323	5.9404	5.2234
C7	2.5711	2.8325	2.8401	3.5243	1.9281	2.4973		1.0968	1.0935	1.5510	2.1598	3.1746	4.1748	2.9311	3.5377	2.5600	3.4915	2.7724
H8	2.7970	3.1303	2.6218	3.8139	2.4935	2.8208	1.0968		1.7890	2.1947	3.0795	3.6440	4.4894	3.3259	4.2556	2.8673	3.8079	2.6376
H9	3.5262	3.8470	3.8334	4.3665	2.4740	2.5876	1.0935	1.7890		2.1980	2.5246	2.8077	3.8139	2.2609	3.1185	2.7748	3.8063	3.0618
C10	1.5542	2.2094	2.1996	2.1953	2.8688	3.8496	1.5510	2.1947	2.1980		1.1022	2.6308	3.5696	2.9614	2.8676	1.5647	2.1679	2.1897
H11	2.1718	2.5299	3.0925	2.5149	2.9686	4.0145	2.1598	3.0795	2.5246	1.1022		2.7944	3.7852	3.2109	2.5866	2.1727	2.5364	3.0807
C12	3.9710	4.8133	4.3238	4.1916	4.8868	5.3570	3.1746	3.6440	2.8077	2.6308	2.7944		1.0985	1.0983	1.0994	1.5520	2.1720	2.1867
H13	4.7408	5.6793	4.9735	4.8164	5.9527	6.3911	4.1748	4.4894	3.8139	3.5696	3.7852	1.0985		1.7694	1.7750	2.1943	2.4781	2.5414
H14	4.4118	5.1486	4.6698	4.8599	4.6393	4.8281	2.9311	3.3259	2.2609	2.9614	3.2109	1.0983	1.7694		1.7753	2.2153	3.1014	2.5460
H15	4.2409	4.9546	4.8292	4.3506	4.9568	5.4975	3.5377	4.2556	3.1185	2.8676	2.5866	1.0994	1.7750	1.7753		2.1998	2.5559	3.1042
C16	2.5597	3.5280	2.8243	2.7850	4.2867	5.0323	2.5600	2.8673	2.7748	1.5647	2.1727	1.5520	2.1943	2.2153	2.1998		1.1010	1.1028
H17	2.6716	3.6963	3.0064	2.4397	5.0359	5.9404	3.4915	3.8079	3.8063	2.1679	2.5364	2.1720	2.4781	3.1014	2.5559	1.1010		1.7617
H18	2.8390	3.8464	2.6598	3.1902	4.6102	5.2234	2.7724	2.6376	3.0618	2.1897	3.0807	2.1867	2.5414	2.5460	3.1042	1.1028	1.7617

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	111.791	C1	C10	H11	108.484
C1	C10	C16	110.308	H2	C1	H3	107.795
H2	C1	H4	107.977	H2	C1	C10	111.750
H3	C1	H4	107.897	H3	C1	C10	110.756
H4	C1	C10	110.522	S5	C7	H8	107.859
S5	C7	H9	106.639	S5	C7	C10	110.626
H6	S5	C7	96.222	C7	C10	H11	107.781
C7	C10	C16	110.493	H8	C7	H9	109.519
H8	C7	C10	110.796	H9	C7	C10	111.259
C10	C16	C12	115.148	C10	C16	H17	107.557
C10	C16	H18	109.119	H11	C10	C16	107.847
C12	C16	H17	108.719	C12	C16	H18	109.751
H13	C12	H14	107.308	H13	C12	H15	107.718
H13	C12	C16	110.597	H14	C12	H15	107.763
H14	C12	C16	112.282	H15	C12	C16	110.976
H17	C16	H18	106.147

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.489
2	H	0.163
3	H	0.138
4	H	0.144
5	S	0.051
6	H	0.037
7	C	-0.614
8	H	0.175
9	H	0.189
10	C	0.091
11	H	0.132
12	C	-0.497
13	H	0.149
14	H	0.142
15	H	0.147
16	C	-0.217
17	H	0.138
18	H	0.122

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

	x	y	z	Total
	1.668	-0.666	0.952	2.033
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.750	2.375	-2.149
y	2.375	-45.228	-1.823
z	-2.149	-1.823	-48.287

Traceless
	x	y	z
x	-4.993	2.375	-2.149
y	2.375	4.790	-1.823
z	-2.149	-1.823	0.202

Polar
3z²-r²	0.405
x²-y²	-6.522
xy	2.375
xz	-2.149
yz	-1.823

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

	x	y	z
x	13.783	0.700	0.501
y	0.700	11.230	-0.222
z	0.501	-0.222	9.651

<r²> (average value of r²) Å²

<r²>	206.629
(<r²>)^1/2	14.375

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

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

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