CCCBDB calculation results Page

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

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-593.857505
Energy at 298.15K	-593.870722
Nuclear repulsion energy	305.628769

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3294	2973	21.12
2	A	3267	2949	39.52
3	A	3255	2938	99.91
4	A	3247	2930	69.61
5	A	3244	2928	15.96
6	A	3222	2909	25.93
7	A	3208	2895	15.02
8	A	3183	2873	20.75
9	A	3183	2873	60.40
10	A	3179	2869	5.23
11	A	3168	2860	13.84
12	A	2892	2610	18.61
13	A	1638	1478	6.23
14	A	1633	1474	6.72
15	A	1630	1472	3.76
16	A	1628	1469	0.62
17	A	1620	1462	4.21
18	A	1612	1455	4.86
19	A	1557	1405	3.45
20	A	1554	1403	5.62
21	A	1524	1375	2.71
22	A	1512	1364	3.27
23	A	1453	1311	1.39
24	A	1433	1294	21.95
25	A	1396	1260	6.24
26	A	1341	1211	7.86
27	A	1279	1154	1.38
28	A	1242	1121	4.02
29	A	1186	1071	1.15
30	A	1119	1010	1.40
31	A	1105	998	1.14
32	A	1065	961	3.93
33	A	1015	916	1.83
34	A	977	882	3.23
35	A	939	848	0.77
36	A	863	779	0.27
37	A	842	760	8.08
38	A	771	696	2.29
39	A	489	442	0.12
40	A	427	385	0.27
41	A	410	370	1.04
42	A	276	249	0.22
43	A	259	234	0.47
44	A	228	205	0.11
45	A	217	196	1.82
46	A	174	157	18.57
47	A	100	90	0.91
48	A	57	51	8.02

Unscaled Zero Point Vibrational Energy (zpe) 37453.9 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 33805.9 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 HF/6-31G**

A	B	C
0.14745	0.05004	0.04000

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

Geometric Data calculated at HF/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.046	1.917	-0.004
H2	-0.963	2.128	-0.338
H3	0.104	2.168	1.052
H4	0.717	2.580	-0.540
S5	-2.217	-0.409	-0.171
H6	-2.716	-1.453	0.478
C7	-0.510	-0.513	0.488
H8	-0.526	-0.287	1.548
H9	-0.175	-1.532	0.361
C10	0.437	0.454	-0.238
H11	0.370	0.248	-1.305
C12	2.498	-1.124	-0.211
H13	3.553	-1.158	0.042
H14	2.022	-1.961	0.287
H15	2.411	-1.282	-1.283
C16	1.895	0.222	0.198
H17	2.501	1.013	-0.236
H18	1.970	0.343	1.278

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0838	1.0872	1.0855	3.2491	4.3836	2.5404	2.7557	3.4754	1.5325	2.1406	3.9115	4.6641	4.3620	4.1782	2.5170	2.6264	2.7969
H2	1.0838		1.7534	1.7516	2.8345	4.0696	2.8036	3.0955	3.8087	2.1849	2.4987	4.7504	5.5976	5.1010	4.8885	3.4773	3.6405	3.7950
H3	1.0872	1.7534		1.7557	3.6776	4.6255	2.8077	2.5831	3.7747	2.1714	3.0518	4.2618	4.8968	4.6167	4.7617	2.7800	2.9562	2.6203
H4	1.0855	1.7516	1.7557		4.2045	5.3934	3.4826	3.7590	4.3037	2.1661	2.4787	4.1230	4.7280	4.7971	4.2818	2.7381	2.3940	3.1436
S5	3.2491	2.8345	3.6776	4.2045		1.3270	1.8324	2.4141	2.3899	2.7913	2.8992	4.7684	5.8217	4.5367	4.8380	4.1762	4.9277	4.4937
H6	4.3836	4.0696	4.6255	5.3934	1.3270		2.3979	2.7015	2.5441	3.7535	3.9487	5.2690	6.2906	4.7682	5.4227	4.9136	5.8143	5.0815
C7	2.5404	2.8036	2.8077	3.4826	1.8324	2.3979		1.0842	1.0803	1.5353	2.1366	3.1476	4.1377	2.9234	3.5005	2.5313	3.4521	2.7398
H8	2.7557	3.0955	2.5831	3.7590	2.4141	2.7015	1.0842		1.7552	2.1602	3.0377	3.5971	4.4347	3.2988	4.1983	2.8188	3.7467	2.5889
H9	3.4754	3.8087	3.7747	4.3037	2.3899	2.5441	1.0803	1.7552		2.1629	2.4986	2.7642	3.7607	2.2397	3.0745	2.7184	3.7416	2.9930
C10	1.5325	2.1849	2.1714	2.1661	2.7913	3.7535	1.5353	2.1602	2.1629		1.0887	2.5951	3.5189	2.9356	2.8280	1.5394	2.1383	2.1584
H11	2.1406	2.4987	3.0518	2.4787	2.8992	3.9487	2.1366	3.0377	2.4986	1.0887		2.7579	3.7311	3.1851	2.5506	2.1414	2.5041	3.0395
C12	3.9115	4.7504	4.2618	4.1230	4.7684	5.2690	3.1476	3.5971	2.7642	2.5951	2.7579		1.0855	1.0848	1.0865	1.5296	2.1371	2.1552
H13	4.6641	5.5976	4.8968	4.7280	5.8217	6.2906	4.1377	4.4347	3.7607	3.5189	3.7311	1.0855		1.7467	1.7533	2.1620	2.4283	2.5067
H14	4.3620	5.1010	4.6167	4.7971	4.5367	4.7682	2.9234	3.2988	2.2397	2.9356	3.1851	1.0848	1.7467		1.7545	2.1881	3.0579	2.5081
H15	4.1782	4.8885	4.7617	4.2818	4.8380	5.4227	3.5005	4.1983	3.0745	2.8280	2.5506	1.0865	1.7533	1.7545		2.1718	2.5241	3.0638
C16	2.5170	3.4773	2.7800	2.7381	4.1762	4.9136	2.5313	2.8188	2.7184	1.5394	2.1414	1.5296	2.1620	2.1881	2.1718		1.0871	1.0891
H17	2.6264	3.6405	2.9562	2.3940	4.9277	5.8143	3.4521	3.7467	3.7416	2.1383	2.5041	2.1371	2.4283	3.0579	2.5241	1.0871		1.7383
H18	2.7969	3.7950	2.6203	3.1436	4.4937	5.0815	2.7398	2.5889	2.9930	2.1584	3.0395	2.1552	2.5067	2.5081	3.0638	1.0891	1.7383

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	111.799	C1	C10	H11	108.306
C1	C10	C16	110.039	H2	C1	H3	107.734
H2	C1	H4	107.699	H2	C1	C10	112.112
H3	C1	H4	107.812	H3	C1	C10	110.815
H4	C1	C10	110.499	S5	C7	H8	109.016
S5	C7	H9	107.443	S5	C7	C10	111.654
H6	S5	C7	97.460	C7	C10	H11	107.817
C7	C10	C16	110.830	H8	C7	H9	108.367
H8	C7	C10	109.912	H9	C7	C10	110.358
C10	C16	C12	115.472	C10	C16	H17	107.761
C10	C16	H18	109.204	H11	C10	C16	107.911
C12	C16	H17	108.320	C12	C16	H18	109.625
H13	C12	H14	107.178	H13	C12	H15	107.647
H13	C12	C16	110.376	H14	C12	H15	107.806
H14	C12	C16	112.523	H15	C12	C16	111.100
H17	C16	H18	106.025

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)

Number	Element	Mulliken	CHELPG
1	C	-0.329	-0.298
2	H	0.135	0.103
3	H	0.110	0.042
4	H	0.115	0.040
5	S	-0.022	-0.399
6	H	0.043	0.221
7	C	-0.357	-0.259
8	H	0.143	0.103
9	H	0.150	0.110
10	C	-0.142	0.493
11	H	0.130	-0.059
12	C	-0.336	-0.143
13	H	0.117	0.053
14	H	0.109	0.024
15	H	0.115	0.023
16	C	-0.207	-0.081
17	H	0.117	0.018
18	H	0.109	0.008

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

	x	y	z	Total
	1.493	-0.650	0.922	1.872
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.437	2.418	-1.950
y	2.418	-46.854	-1.786
z	-1.950	-1.786	-48.330

Traceless
	x	y	z
x	-2.845	2.418	-1.950
y	2.418	2.529	-1.786
z	-1.950	-1.786	0.315

Polar
3z²-r²	0.631
x²-y²	-3.583
xy	2.418
xz	-1.950
yz	-1.786

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

	x	y	z
x	11.834	0.358	0.159
y	0.358	9.614	-0.208
z	0.159	-0.208	8.528

<r²> (average value of r²) Å²

<r²>	288.557
(<r²>)^1/2	16.987

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

using model chemistry: HF/6-31G**

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/6-31G**

States and conformations

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