CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-595.551945
Energy at 298.15K	-595.564506
Nuclear repulsion energy	304.079524

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3048	3020	21.70
2	A	3045	3017	26.73
3	A	3039	3012	30.79
4	A	3035	3007	58.92
5	A	3031	3003	13.23
6	A	2984	2957	21.19
7	A	2977	2950	22.64
8	A	2967	2940	28.82
9	A	2962	2935	28.87
10	A	2948	2921	21.21
11	A	2937	2910	2.39
12	A	2618	2594	6.88
13	A	1459	1446	10.61
14	A	1451	1438	10.39
15	A	1450	1437	3.98
16	A	1448	1435	4.82
17	A	1434	1421	2.41
18	A	1424	1411	6.13
19	A	1363	1351	14.14
20	A	1363	1350	1.74
21	A	1338	1326	2.85
22	A	1323	1311	1.33
23	A	1282	1270	0.71
24	A	1264	1253	13.40
25	A	1231	1220	8.00
26	A	1189	1178	8.20
27	A	1144	1134	0.37
28	A	1112	1102	3.27
29	A	1055	1045	2.29
30	A	1019	1010	1.47
31	A	999	990	2.37
32	A	948	940	7.02
33	A	918	909	0.97
34	A	866	859	4.13
35	A	845	838	1.92
36	A	776	769	0.56
37	A	758	751	9.78
38	A	700	693	1.25
39	A	443	439	0.26
40	A	387	384	0.07
41	A	366	363	1.27
42	A	243	241	0.02
43	A	232	230	0.45
44	A	199	197	0.10
45	A	191	190	1.44
46	A	137	135	15.36
47	A	94	93	0.56
48	A	59	59	9.34

Unscaled Zero Point Vibrational Energy (zpe) 34049.7 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 33739.8 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 PBEPBE/6-311G**

A	B	C
0.14784	0.04964	0.03976

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	1.908	0.001
H2	-1.021	2.096	-0.338
H3	0.057	2.157	1.075
H4	0.673	2.603	-0.537
S5	-2.223	-0.406	-0.164
H6	-2.682	-1.542	0.421
C7	-0.491	-0.538	0.481
H8	-0.495	-0.330	1.563
H9	-0.151	-1.570	0.317
C10	0.436	0.453	-0.239
H11	0.371	0.242	-1.323
C12	2.521	-1.103	-0.209
H13	3.590	-1.137	0.050
H14	2.039	-1.954	0.296
H15	2.436	-1.268	-1.296
C16	1.904	0.242	0.193
H17	2.501	1.057	-0.252
H18	1.979	0.378	1.288

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1004	1.1032	1.1011	3.2194	4.3954	2.5426	2.7753	3.4959	1.5356	2.1586	3.9265	4.7009	4.3731	4.2028	2.5308	2.6458	2.8073
H2	1.1004		1.7778	1.7790	2.7816	4.0709	2.8093	3.1267	3.8243	2.1987	2.5192	4.7743	5.6449	5.1156	4.9186	3.5038	3.6735	3.8207
H3	1.1032	1.7778		1.7815	3.6475	4.6490	2.8141	2.5941	3.8090	2.1848	3.0847	4.2830	4.9378	4.6299	4.7972	2.8030	2.9907	2.6280
H4	1.1011	1.7790	1.7815		4.1926	5.4175	3.5009	3.7911	4.3380	2.1835	2.5063	4.1537	4.7792	4.8296	4.3211	2.7611	2.4116	3.1605
S5	3.2194	2.7816	3.6475	4.1926		1.3577	1.8529	2.4445	2.4242	2.7953	2.9142	4.7947	5.8625	4.5574	4.8716	4.1927	4.9461	4.5145
H6	4.3954	4.0709	4.6490	5.4175	1.3577		2.4104	2.7488	2.5324	3.7596	3.9428	5.2586	6.2954	4.7399	5.4051	4.9255	5.8366	5.1146
C7	2.5426	2.8093	2.8141	3.5009	1.8529	2.4104		1.1021	1.0982	1.5359	2.1463	3.1407	4.1469	2.9048	3.5010	2.5350	3.4688	2.7554
H8	2.7753	3.1267	2.5941	3.7911	2.4445	2.7488	1.1021		1.7909	2.1735	3.0671	3.5817	4.4298	3.2651	4.2002	2.8206	3.7670	2.5875
H9	3.4959	3.8243	3.8090	4.3380	2.4242	2.5324	1.0982	1.7909		2.1781	2.4994	2.7631	3.7756	2.2237	3.0639	2.7424	3.7758	3.0454
C10	1.5356	2.1987	2.1848	2.1835	2.7953	3.7596	1.5359	2.1735	2.1781		1.1068	2.6011	3.5436	2.9406	2.8426	1.5445	2.1516	2.1720
H11	2.1586	2.5192	3.0847	2.5063	2.9142	3.9428	2.1463	3.0671	2.4994	1.1068		2.7697	3.7616	3.1981	2.5590	2.1564	2.5197	3.0699
C12	3.9265	4.7743	4.2830	4.1537	4.7947	5.2586	3.1407	3.5817	2.7631	2.6011	2.7697		1.1007	1.1010	1.1022	1.5328	2.1597	2.1741
H13	4.7009	5.6449	4.9378	4.7792	5.8625	6.2954	4.1469	4.4298	3.7756	3.5436	3.7616	1.1007		1.7704	1.7772	2.1826	2.4673	2.5342
H14	4.3731	5.1156	4.6299	4.8296	4.5574	4.7399	2.9048	3.2651	2.2237	2.9406	3.1981	1.1010	1.7704		1.7781	2.2023	3.0948	2.5348
H15	4.2028	4.9186	4.7972	4.3211	4.8716	5.4051	3.5010	4.2002	3.0639	2.8426	2.5590	1.1022	1.7772	1.7781		2.1864	2.5492	3.0975
C16	2.5308	3.5038	2.8030	2.7611	4.1927	4.9255	2.5350	2.8206	2.7424	1.5445	2.1564	1.5328	2.1826	2.2023	2.1864		1.1039	1.1059
H17	2.6458	3.6735	2.9907	2.4116	4.9461	5.8366	3.4688	3.7670	3.7758	2.1516	2.5197	2.1597	2.4673	3.0948	2.5492	1.1039		1.7621
H18	2.8073	3.8207	2.6280	3.1605	4.5145	5.1146	2.7554	2.5875	3.0454	2.1720	3.0699	2.1741	2.5342	2.5348	3.0975	1.1059	1.7621

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	111.754	C1	C10	H11	108.464
C1	C10	C16	110.500	H2	C1	H3	107.562
H2	C1	H4	107.822	H2	C1	C10	111.991
H3	C1	H4	107.843	H3	C1	C10	110.716
H4	C1	C10	110.739	S5	C7	H8	108.970
S5	C7	H9	107.707	S5	C7	C10	110.807
H6	S5	C7	96.087	C7	C10	H11	107.505
C7	C10	C16	110.762	H8	C7	H9	108.967
H8	C7	C10	109.871	H9	C7	C10	110.464
C10	C16	C12	115.389	C10	C16	H17	107.492
C10	C16	H18	108.944	H11	C10	C16	107.696
C12	C16	H17	108.894	C12	C16	H18	109.901
H13	C12	H14	107.039	H13	C12	H15	107.556
H13	C12	C16	110.877	H14	C12	H15	107.609
H14	C12	C16	112.438	H15	C12	C16	111.089
H17	C16	H18	105.765

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.298
2	H	0.140
3	H	0.118
4	H	0.121
5	S	-0.063
6	H	0.087
7	C	-0.385
8	H	0.164
9	H	0.172
10	C	-0.252
11	H	0.151
12	C	-0.329
13	H	0.125
14	H	0.117
15	H	0.122
16	C	-0.243
17	H	0.128
18	H	0.123

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

	x	y	z	Total
	1.496	-0.646	0.782	1.807
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.457	2.379	-1.564
y	2.379	-46.711	-1.802
z	-1.564	-1.802	-48.962

Traceless
	x	y	z
x	-2.620	2.379	-1.564
y	2.379	2.999	-1.802
z	-1.564	-1.802	-0.378

Polar
3z²-r²	-0.757
x²-y²	-3.746
xy	2.379
xz	-1.564
yz	-1.802

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

	x	y	z
x	14.077	0.306	0.272
y	0.306	11.367	-0.320
z	0.272	-0.320	9.631

<r²> (average value of r²) Å²

<r²>	290.269
(<r²>)^1/2	17.037

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

using model chemistry: PBEPBE/6-311G**

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: PBEPBE/6-311G**

States and conformations

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