CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-592.552596
Energy at 298.15K	-592.565544
HF Energy	-592.552596
Nuclear repulsion energy	299.936402

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3026	56.15
2	A'	3138	3023	39.17
3	A'	3123	3008	14.56
4	A'	3074	2961	14.86
5	A'	3062	2950	11.30
6	A'	3059	2946	4.39
7	A'	2493	2401	36.01
8	A'	1572	1514	17.56
9	A'	1569	1512	13.45
10	A'	1542	1485	3.41
11	A'	1527	1471	8.28
12	A'	1466	1412	14.07
13	A'	1426	1373	0.09
14	A'	1361	1311	25.03
15	A'	1297	1249	9.70
16	A'	1234	1188	6.02
17	A'	1174	1131	3.46
18	A'	1034	997	0.57
19	A'	998	962	2.74
20	A'	861	829	1.40
21	A'	786	757	4.04
22	A'	736	709	12.69
23	A'	523	503	1.34
24	A'	385	371	0.61
25	A'	259	249	2.27
26	A'	248	239	0.70
27	A'	189	182	2.64
28	A"	3194	3077	10.09
29	A"	3136	3021	16.38
30	A"	3132	3017	2.15
31	A"	3114	2999	7.58
32	A"	3059	2946	23.57
33	A"	1557	1500	2.19
34	A"	1547	1490	0.82
35	A"	1449	1396	17.40
36	A"	1406	1354	3.39
37	A"	1357	1308	0.01
38	A"	1251	1205	3.26
39	A"	1126	1084	0.11
40	A"	1001	964	0.28
41	A"	983	947	1.59
42	A"	954	919	0.52
43	A"	786	757	5.12
44	A"	374	360	0.00
45	A"	241	232	0.12
46	A"	172	166	26.94
47	A"	103	99	1.74
48	A"	59	56	8.62

Unscaled Zero Point Vibrational Energy (zpe) 35635.6 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 34327.8 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 HSEh1PBE/3-21G

A	B	C
0.19632	0.03966	0.03710

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.660	-0.364	0.000
H2	2.584	0.234	0.000
S3	-2.252	1.264	0.000
H4	-3.328	0.403	0.000
C5	-0.871	-0.034	0.000
C6	0.494	0.641	0.000
C7	1.660	-1.236	1.262
C8	1.660	-1.236	-1.262
H9	-0.984	-0.657	0.891
H10	-0.984	-0.657	-0.891
H11	0.576	1.286	-0.886
H12	0.576	1.286	0.886
H13	2.562	-1.858	-1.295
H14	2.562	-1.858	1.295
H15	0.790	-1.904	1.278
H16	0.790	-1.904	-1.278
H17	1.637	-0.616	2.167
H18	1.637	-0.616	-2.167

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1004	4.2377	5.0471	2.5530	1.5390	1.5340	1.5340	2.8057	2.8057	2.1638	2.1638	2.1734	2.1734	2.1819	2.1819	2.1817	2.1817
H2	1.1004		4.9451	5.9150	3.4660	2.1291	2.1461	2.1461	3.7843	3.7843	2.4340	2.4340	2.4601	2.4601	3.0690	3.0690	2.5131	2.5131
S3	4.2377	4.9451		1.3782	1.8950	2.8166	4.8114	4.8114	2.4686	2.4686	2.9641	2.9641	5.8827	5.8827	4.5746	4.5746	4.8328	4.8328
H4	5.0471	5.9150	1.3782		2.4954	3.8303	5.4004	5.4004	2.7228	2.7228	4.1002	4.1002	6.4413	6.4413	4.8906	4.8906	5.5124	5.5124
C5	2.5530	3.4660	1.8950	2.4954		1.5235	3.0736	3.0736	1.0934	1.0934	2.1500	2.1500	4.0984	4.0984	2.8093	2.8093	3.3654	3.3654
C6	1.5390	2.1291	2.8166	3.8303	1.5235		2.5444	2.5444	2.1601	2.1601	1.0988	1.0988	3.4926	3.4926	2.8629	2.8629	2.7534	2.7534
C7	1.5340	2.1461	4.8114	5.4004	3.0736	2.5444		2.5242	2.7322	3.4586	3.4854	2.7708	2.7821	1.0965	1.0969	2.7663	1.0968	3.4846
C8	1.5340	2.1461	4.8114	5.4004	3.0736	2.5444	2.5242		3.4586	2.7322	2.7708	3.4854	1.0965	2.7821	2.7663	1.0969	3.4846	1.0968
H9	2.8057	3.7843	2.4686	2.7228	1.0934	2.1601	2.7322	3.4586		1.7816	3.0609	2.4927	4.3356	3.7660	2.2028	3.0667	2.9153	4.0274
H10	2.8057	3.7843	2.4686	2.7228	1.0934	2.1601	3.4586	2.7322	1.7816		2.4927	3.0609	3.7660	4.3356	3.0667	2.2028	4.0274	2.9153
H11	2.1638	2.4340	2.9641	4.1002	2.1500	1.0988	3.4854	2.7708	3.0609	2.4927		1.7712	3.7416	4.3112	3.8604	3.2214	3.7500	2.5271
H12	2.1638	2.4340	2.9641	4.1002	2.1500	1.0988	2.7708	3.4854	2.4927	3.0609	1.7712		4.3112	3.7416	3.2214	3.8604	2.5271	3.7500
H13	2.1734	2.4601	5.8827	6.4413	4.0984	3.4926	2.7821	1.0965	4.3356	3.7660	3.7416	4.3112		2.5899	3.1241	1.7727	3.7926	1.7774
H14	2.1734	2.4601	5.8827	6.4413	4.0984	3.4926	1.0965	2.7821	3.7660	4.3356	4.3112	3.7416	2.5899		1.7727	3.1241	1.7774	3.7926
H15	2.1819	3.0690	4.5746	4.8906	2.8093	2.8629	1.0969	2.7663	2.2028	3.0667	3.8604	3.2214	3.1241	1.7727		2.5550	1.7791	3.7734
H16	2.1819	3.0690	4.5746	4.8906	2.8093	2.8629	2.7663	1.0969	3.0667	2.2028	3.2214	3.8604	1.7727	3.1241	2.5550		3.7734	1.7791
H17	2.1817	2.5131	4.8328	5.5124	3.3654	2.7534	1.0968	3.4846	2.9153	4.0274	3.7500	2.5271	3.7926	1.7774	1.7791	3.7734		4.3339
H18	2.1817	2.5131	4.8328	5.5124	3.3654	2.7534	3.4846	1.0968	4.0274	2.9153	2.5271	3.7500	1.7774	3.7926	3.7734	1.7791	4.3339

picture of 1-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C5	112.954	C1	C6	H11	109.091
C1	C6	H12	109.091	C1	C7	H14	110.317
C1	C7	H15	110.967	C1	C7	H17	110.961
C1	C8	H13	110.317	C1	C8	H16	110.967
C1	C8	H18	110.961	H2	C1	C6	106.354
H2	C1	C7	107.976	H2	C1	C8	107.976
S3	C5	C6	110.495	S3	C5	H9	108.398
S3	C5	H10	108.398	H4	S3	C5	98.110
C5	C6	H11	109.076	C5	C6	H12	109.076
C6	C1	C7	111.785	C6	C1	C8	111.785
C6	C5	H9	110.188	C6	C5	H10	110.188
C7	C1	C8	110.720	H9	C5	H10	109.123
H11	C6	H12	107.403	H13	C8	H16	107.842
H13	C8	H18	108.262	H14	C7	H15	107.842
H14	C7	H17	108.262	H15	C7	H17	108.386
H16	C8	H18	108.386

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.294
2	H	0.228
3	S	0.003
4	H	0.086
5	C	-0.673
6	C	-0.399
7	C	-0.598
8	C	-0.598
9	H	0.256
10	H	0.256
11	H	0.233
12	H	0.233
13	H	0.214
14	H	0.214
15	H	0.207
16	H	0.207
17	H	0.212
18	H	0.212

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

	x	y	z	Total
	0.817	-2.037	0.000	2.195
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.631	4.411	0.000
y	4.411	-51.264	0.000
z	0.000	0.000	-48.896

Traceless
	x	y	z
x	4.449	4.411	0.000
y	4.411	-4.000	0.000
z	0.000	0.000	-0.449

Polar
3z²-r²	-0.898
x²-y²	5.632
xy	4.411
xz	0.000
yz	0.000

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

	x	y	z
x	11.639	-1.388	0.000
y	-1.388	9.393	0.000
z	0.000	0.000	8.089

<r²> (average value of r²) Å²

<r²>	311.362
(<r²>)^1/2	17.645

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)

using model chemistry: HSEh1PBE/3-21G

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, 3-methyl-)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)