CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-595.939753
Energy at 298.15K	-595.952358
HF Energy	-595.939753
Nuclear repulsion energy	304.981920

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3065	3018	15.16
2	A	3054	3008	33.76
3	A	3046	3000	49.67
4	A	3041	2995	67.24
5	A	3038	2992	7.81
6	A	2995	2949	30.19
7	A	2992	2946	15.72
8	A	2977	2931	35.45
9	A	2974	2929	36.29
10	A	2961	2916	21.05
11	A	2952	2907	2.98
12	A	2639	2599	5.75
13	A	1479	1457	8.49
14	A	1472	1450	9.45
15	A	1471	1449	3.59
16	A	1469	1446	1.04
17	A	1457	1434	1.56
18	A	1449	1427	4.97
19	A	1386	1365	7.64
20	A	1384	1363	2.04
21	A	1357	1336	3.63
22	A	1341	1321	0.89
23	A	1305	1285	1.92
24	A	1281	1262	9.42
25	A	1248	1229	7.37
26	A	1206	1187	7.04
27	A	1155	1137	0.60
28	A	1119	1101	2.76
29	A	1061	1045	1.08
30	A	1015	1000	0.69
31	A	1007	992	1.96
32	A	964	949	4.88
33	A	922	907	0.45
34	A	874	861	2.28
35	A	852	839	0.75
36	A	785	773	1.22
37	A	756	745	7.88
38	A	698	688	1.83
39	A	449	442	0.16
40	A	391	385	0.07
41	A	373	367	0.96
42	A	246	242	0.02
43	A	233	229	0.51
44	A	199	196	0.15
45	A	194	191	1.00
46	A	137	134	9.55
47	A	89	88	0.56
48	A	52	51	5.44

Unscaled Zero Point Vibrational Energy (zpe) 34303.9 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 33779.1 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 B97D3/aug-cc-pVTZ

A	B	C
0.14833	0.04995	0.03996

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	1.907	0.001
H2	-1.007	2.097	-0.344
H3	0.054	2.147	1.070
H4	0.682	2.596	-0.525
S5	-2.219	-0.404	-0.161
H6	-2.670	-1.546	0.394
C7	-0.488	-0.534	0.478
H8	-0.490	-0.330	1.554
H9	-0.157	-1.561	0.315
C10	0.437	0.453	-0.241
H11	0.372	0.246	-1.318
C12	2.508	-1.107	-0.207
H13	3.575	-1.141	0.038
H14	2.030	-1.945	0.310
H15	2.407	-1.279	-1.285
C16	1.901	0.241	0.192
H17	2.499	1.046	-0.254
H18	1.975	0.376	1.280

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0938	1.0967	1.0948	3.2171	4.3907	2.5373	2.7686	3.4858	1.5329	2.1507	3.9174	4.6871	4.3584	4.1863	2.5248	2.6425	2.7972
H2	1.0938		1.7687	1.7700	2.7855	4.0725	2.8053	3.1236	3.8128	2.1905	2.5053	4.7579	5.6231	5.0978	4.8921	3.4913	3.6611	3.8063
H3	1.0967	1.7687		1.7724	3.6318	4.6387	2.7991	2.5813	3.7897	2.1756	3.0689	4.2706	4.9262	4.6070	4.7764	2.7958	2.9903	2.6207
H4	1.0948	1.7700	1.7724		4.1889	5.4071	3.4892	3.7755	4.3231	2.1751	2.4991	4.1409	4.7591	4.8099	4.3086	2.7475	2.4040	3.1398
S5	3.2171	2.7855	3.6318	4.1889		1.3476	1.8494	2.4358	2.4116	2.7925	2.9116	4.7791	5.8435	4.5440	4.8400	4.1851	4.9364	4.5022
H6	4.3907	4.0725	4.6387	5.4071	1.3476		2.4062	2.7523	2.5138	3.7492	3.9242	5.2308	6.2674	4.7171	5.3535	4.9119	5.8183	5.1039
C7	2.5373	2.8053	2.7991	3.4892	1.8494	2.4062		1.0951	1.0907	1.5326	2.1391	3.1262	4.1312	2.8911	3.4700	2.5282	3.4576	2.7455
H8	2.7686	3.1236	2.5813	3.7755	2.4358	2.7523	1.0951		1.7777	2.1663	3.0533	3.5624	4.4133	3.2414	4.1651	2.8104	3.7540	2.5784
H9	3.4858	3.8128	3.7897	4.3231	2.4116	2.5138	1.0907	1.7777		2.1725	2.4928	2.7533	3.7654	2.2204	3.0352	2.7380	3.7646	3.0374
C10	1.5329	2.1905	2.1756	2.1751	2.7925	3.7492	1.5326	2.1663	2.1725		1.0992	2.5927	3.5299	2.9310	2.8227	1.5409	2.1449	2.1635
H11	2.1507	2.5053	3.0689	2.4991	2.9116	3.9242	2.1391	3.0533	2.4928	1.0992		2.7618	3.7440	3.1937	2.5427	2.1488	2.5089	3.0552
C12	3.9174	4.7579	4.2706	4.1409	4.7791	5.2308	3.1262	3.5624	2.7533	2.5927	2.7618		1.0948	1.0945	1.0962	1.5305	2.1531	2.1662
H13	4.6871	5.6231	4.9262	4.7591	5.8435	6.2674	4.1312	4.4133	3.7654	3.5299	3.7440	1.0948		1.7626	1.7696	2.1754	2.4542	2.5303
H14	4.3584	5.0978	4.6070	4.8099	4.5440	4.7171	2.8911	3.2414	2.2204	2.9310	3.1937	1.0945	1.7626		1.7687	2.1926	3.0793	2.5161
H15	4.1863	4.8921	4.7764	4.3086	4.8400	5.3535	3.4700	4.1651	3.0352	2.8227	2.5427	1.0962	1.7696	1.7687		2.1779	2.5443	3.0822
C16	2.5248	3.4913	2.7958	2.7475	4.1851	4.9119	2.5282	2.8104	2.7380	1.5409	2.1488	1.5305	2.1754	2.1926	2.1779		1.0972	1.0989
H17	2.6425	3.6611	2.9903	2.4040	4.9364	5.8183	3.4576	3.7540	3.7646	2.1449	2.5089	2.1531	2.4542	3.0793	2.5443	1.0972		1.7536
H18	2.7972	3.8063	2.6207	3.1398	4.5022	5.1039	2.7455	2.5784	3.0374	2.1635	3.0552	2.1662	2.5303	2.5161	3.0822	1.0989	1.7536

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	111.724	C1	C10	H11	108.466
C1	C10	C16	110.446	H2	C1	H3	107.690
H2	C1	H4	107.944	H2	C1	C10	111.924
H3	C1	H4	107.947	H3	C1	C10	110.555
H4	C1	C10	110.632	S5	C7	H8	108.925
S5	C7	H9	107.399	S5	C7	C10	110.973
H6	S5	C7	96.377	C7	C10	H11	107.595
C7	C10	C16	110.681	H8	C7	H9	108.842
H8	C7	C10	109.940	H9	C7	C10	110.690
C10	C16	C12	115.158	C10	C16	H17	107.593
C10	C16	H18	108.927	H11	C10	C16	107.779
C12	C16	H17	108.924	C12	C16	H18	109.852
H13	C12	H14	107.239	H13	C12	H15	107.739
H13	C12	C16	110.822	H14	C12	H15	107.683
H14	C12	C16	112.222	H15	C12	C16	110.935
H17	C16	H18	105.972

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.811
2	H	0.145
3	H	0.108
4	H	0.087
5	S	-0.316
6	H	-0.041
7	C	-0.333
8	H	0.143
9	H	0.141
10	C	0.971
11	H	0.205
12	C	-0.617
13	H	0.058
14	H	0.187
15	H	0.138
16	C	-0.232
17	H	0.091
18	H	0.076

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

	x	y	z	Total
	1.503	-0.500	0.659	1.715
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.590	1.948	-1.258
y	1.948	-46.785	-1.627
z	-1.258	-1.627	-48.493

Traceless
	x	y	z
x	-2.951	1.948	-1.258
y	1.948	2.756	-1.627
z	-1.258	-1.627	0.194

Polar
3z²-r²	0.389
x²-y²	-3.805
xy	1.948
xz	-1.258
yz	-1.627

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

	x	y	z
x	15.461	0.168	0.107
y	0.168	12.932	0.101
z	0.107	0.101	11.355

<r²> (average value of r²) Å²

<r²>	288.766
(<r²>)^1/2	16.993

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

using model chemistry: B97D3/aug-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: B97D3/aug-cc-pVTZ

States and conformations

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