CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-589.198681
Energy at 298.15K	-589.211146
Nuclear repulsion energy	311.284335

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3488	3113	2.11
2	A	3484	3109	0.93
3	A	3481	3106	3.05
4	A	3479	3105	3.82
5	A	3476	3102	0.89
6	A	3471	3098	2.68
7	A	3360	2998	6.49
8	A	3328	2970	6.24
9	A	3313	2956	2.95
10	A	3311	2955	3.33
11	A	3307	2951	2.51
12	A	2955	2637	29.30
13	A	1703	1520	0.68
14	A	1695	1512	1.78
15	A	1689	1507	6.62
16	A	1687	1505	3.43
17	A	1684	1503	1.45
18	A	1680	1499	2.09
19	A	1582	1412	0.51
20	A	1572	1403	1.57
21	A	1565	1396	0.74
22	A	1515	1352	0.87
23	A	1476	1317	1.22
24	A	1444	1288	7.80
25	A	1377	1229	23.74
26	A	1297	1157	3.05
27	A	1280	1143	12.06
28	A	1247	1113	2.05
29	A	1163	1038	4.60
30	A	1137	1015	6.44
31	A	1081	964	2.85
32	A	1052	939	0.32
33	A	1028	917	7.40
34	A	1019	909	0.92
35	A	1003	895	1.12
36	A	877	783	0.63
37	A	778	694	0.54
38	A	493	440	0.29
39	A	411	367	0.09
40	A	381	340	0.02
41	A	350	312	0.15
42	A	343	306	0.74
43	A	245	219	0.49
44	A	217	193	0.98
45	A	212	189	0.35
46	A	204	182	0.83
47	A	163	145	8.68
48	A	58	52	0.64

Unscaled Zero Point Vibrational Energy (zpe) 38577.9 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 34426.9 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/STO-3G

A	B	C
0.11900	0.06876	0.04665

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.181	-1.684	0.131
H2	-2.043	-2.120	-0.395
H3	-0.291	-2.293	-0.086
H4	-1.376	-1.730	1.213
C5	0.543	1.909	-0.035
H6	-0.281	2.536	0.338
H7	1.479	2.287	0.404
H8	0.604	2.024	-1.128
S9	1.791	-0.615	-0.122
H10	2.654	0.096	0.656
C11	0.326	0.409	0.353
H12	0.188	0.356	1.451
C13	-0.961	-0.205	-0.322
H14	-0.806	-0.198	-1.418
C15	-2.243	0.633	-0.008
H16	-2.386	0.732	1.079
H17	-2.181	1.640	-0.446
H18	-3.128	0.132	-0.428

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1004	1.1002	1.1007	3.9884	4.3200	4.7873	4.3039	3.1690	4.2602	2.5884	2.7890	1.5630	2.1793	2.5530	2.8610	3.5192	2.7213
H2	1.1004		1.7882	1.7849	4.8007	5.0319	5.6978	4.9718	4.1286	5.2989	3.5451	3.8103	2.2010	2.5037	2.7874	3.2282	3.7629	2.5002
H3	1.1002	1.7882		1.7843	4.2839	4.8476	4.9342	4.5304	2.6745	3.8637	2.8056	3.1000	2.2062	2.5356	3.5185	3.8593	4.3788	3.7487
H4	1.1007	1.7849	1.7843		4.2990	4.4906	4.9942	4.8475	3.6140	4.4592	2.8656	2.6181	2.2040	3.0980	2.7983	2.6642	3.8420	3.0389
C5	3.9884	4.8007	4.2839	4.2990		1.1004	1.1014	1.1008	2.8170	2.8670	1.5647	2.1786	2.6096	2.8588	3.0634	3.3467	2.7677	4.0970
H6	4.3200	5.0319	4.8476	4.4906	1.1004		1.7793	1.7872	3.7992	3.8297	2.2126	2.4924	2.8997	3.2918	2.7544	2.8694	2.2421	3.8039
H7	4.7873	5.6978	4.9342	4.9942	1.1014	1.7793		1.7839	2.9652	2.4981	2.2044	2.5479	3.5623	3.8367	4.0933	4.2203	3.8131	5.1539
H8	4.3039	4.9718	4.5304	4.8475	1.1008	1.7872	1.7839		3.0636	3.3318	2.2094	3.0999	2.8403	2.6483	3.3602	3.9343	2.8933	4.2425
S9	3.1690	4.1286	2.6745	3.6140	2.8170	3.7992	2.9652	3.0636		1.3618	1.8492	2.4474	2.7903	2.9331	4.2242	4.5501	4.5795	4.9856
H10	4.2602	5.2989	3.8637	4.4592	2.8670	3.8297	2.4981	3.3318	1.3618		2.3677	2.6039	3.7571	4.0451	4.9702	5.0968	5.1937	5.8828
C11	2.5884	3.5451	2.8056	2.8656	1.5647	2.2126	2.2044	2.2094	1.8492	2.3677		1.1082	1.5778	2.1884	2.6038	2.8259	2.9057	3.5525
H12	2.7890	3.8103	3.1000	2.6181	2.1786	2.4924	2.5479	3.0999	2.4474	2.6039	1.1082		2.1863	3.0872	2.8486	2.6273	3.2956	3.8182
C13	1.5630	2.2010	2.2062	2.2040	2.6096	2.8997	3.5623	2.8403	2.7903	3.7571	1.5778	2.1863		1.1071	1.5627	2.2062	2.2151	2.1956
H14	2.1793	2.5037	2.5356	3.0980	2.8588	3.2918	3.8367	2.6483	2.9331	4.0451	2.1884	3.0872	1.1071		2.1775	3.0973	2.4932	2.5458
C15	2.5530	2.7874	3.5185	2.7983	3.0634	2.7544	4.0933	3.3602	4.2242	4.9702	2.6038	2.8486	1.5627	2.1775		1.1009	1.0993	1.1007
H16	2.8610	3.2282	3.8593	2.6642	3.3467	2.8694	4.2203	3.9343	4.5501	5.0968	2.8259	2.6273	2.2062	3.0973	1.1009		1.7864	1.7834
H17	3.5192	3.7629	4.3788	3.8420	2.7677	2.2421	3.8131	2.8933	4.5795	5.1937	2.9057	3.2956	2.2151	2.4932	1.0993	1.7864		1.7805
H18	2.7213	2.5002	3.7487	3.0389	4.0970	3.8039	5.1539	4.2425	4.9856	5.8828	3.5525	3.8182	2.1956	2.5458	1.1007	1.7834	1.7805

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	110.997	C1	C13	H14	108.190
C1	C13	C15	109.525	H2	C1	H3	108.701
H2	C1	H4	108.365	H2	C1	C13	110.247
H3	C1	H4	108.329	H3	C1	C13	110.668
H4	C1	C13	110.463	C5	C11	S9	110.933
C5	C11	H12	107.967	C5	C11	C13	112.286
H6	C5	H7	107.821	H6	C5	H8	108.565
H6	C5	C11	111.040	H7	C5	H8	108.202
H7	C5	C11	110.344	H8	C5	C11	110.767
S9	C11	H12	109.113	S9	C11	C13	108.761
H10	S9	C11	93.780	C11	C13	H14	107.901
C11	C13	C15	112.014	H12	C11	C13	107.684
C13	C15	H16	110.649	C13	C15	H17	111.441
C13	C15	H18	109.832	H14	C13	C15	108.082
H16	C15	H17	108.561	H16	C15	H18	108.204
H17	C15	H18	108.057

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.221
2	H	0.071
3	H	0.077
4	H	0.069
5	C	-0.222
6	H	0.074
7	H	0.069
8	H	0.074
9	S	0.082
10	H	-0.029
11	C	-0.125
12	H	0.065
13	C	-0.045
14	H	0.067
15	C	-0.219
16	H	0.070
17	H	0.072
18	H	0.072

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

	x	y	z	Total
	-0.247	0.708	0.501	0.902
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.801	1.204	1.329
y	1.204	-44.247	0.262
z	1.329	0.262	-43.212

Traceless
	x	y	z
x	0.929	1.204	1.329
y	1.204	-1.240	0.262
z	1.329	0.262	0.312

Polar
3z²-r²	0.623
x²-y²	1.446
xy	1.204
xz	1.329
yz	0.262

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

	x	y	z
x	6.368	-0.172	0.252
y	-0.172	5.125	0.368
z	0.252	0.368	4.214

<r²> (average value of r²) Å²

<r²>	253.213
(<r²>)^1/2	15.913

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

using model chemistry: B3LYP/STO-3G

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: B3LYP/STO-3G

States and conformations

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