CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-595.600059
Energy at 298.15K	-595.612911
HF Energy	-595.600059
Nuclear repulsion energy	306.050372

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3006	20.95
2	A	3146	3004	19.83
3	A	3139	2997	33.87
4	A	3135	2993	50.72
5	A	3130	2989	17.00
6	A	3085	2945	19.33
7	A	3073	2934	23.87
8	A	3057	2919	27.97
9	A	3053	2915	38.44
10	A	3043	2905	20.00
11	A	3035	2898	5.10
12	A	2740	2616	10.88
13	A	1509	1441	12.68
14	A	1502	1434	15.52
15	A	1502	1434	2.76
16	A	1499	1431	2.19
17	A	1486	1419	3.58
18	A	1478	1411	7.02
19	A	1418	1354	2.81
20	A	1418	1354	17.19
21	A	1391	1328	1.92
22	A	1380	1318	1.84
23	A	1327	1267	0.46
24	A	1311	1252	14.04
25	A	1279	1221	5.08
26	A	1232	1176	7.20
27	A	1189	1135	0.57
28	A	1156	1104	3.13
29	A	1098	1048	1.14
30	A	1059	1012	0.71
31	A	1035	988	2.39
32	A	982	938	6.33
33	A	954	911	1.08
34	A	905	864	4.30
35	A	876	837	1.35
36	A	805	769	0.55
37	A	795	759	8.20
38	A	731	698	0.99
39	A	459	439	0.14
40	A	403	385	0.09
41	A	381	364	1.15
42	A	254	242	0.12
43	A	243	232	0.41
44	A	208	199	0.52
45	A	201	192	1.82
46	A	174	166	19.11
47	A	97	93	0.74
48	A	68	65	5.16

Unscaled Zero Point Vibrational Energy (zpe) 35294.0 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 33698.7 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/6-31+G**

A	B	C
0.14939	0.05038	0.04030

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.146	1.875	0.032
H2	-1.169	1.998	-0.321
H3	-0.122	2.025	1.113
H4	0.491	2.621	-0.447
S5	-1.961	-0.456	-0.127
H6	-2.508	-1.246	0.406
C7	-0.534	-0.583	0.361
H8	-0.492	-0.433	1.445
H9	-0.147	-1.575	0.121
C10	0.364	0.471	-0.306
H11	0.337	0.330	-1.388
C12	2.372	-1.059	-0.143
H13	3.399	-1.135	0.214
H14	1.771	-1.827	0.339
H15	2.359	-1.217	-1.221
C16	1.810	0.329	0.188
H17	2.427	1.086	-0.298
H18	1.834	0.473	1.270

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0889	1.0915	1.0918	2.9587	3.9320	2.5104	2.7288	3.4517	1.5322	2.1538	3.8705	4.6550	4.1803	4.1720	2.4984	2.7118	2.7241
H2	1.0889		1.7761	1.7778	2.5865	3.5844	2.7445	3.0809	3.7429	2.1641	2.4879	4.6813	5.5655	4.8692	4.8569	3.4524	3.7100	3.7252
H3	1.0915	1.7761		1.7792	3.3280	4.1100	2.7450	2.5079	3.7342	2.1597	3.0559	4.1597	4.8157	4.3606	4.7018	2.7317	3.0605	2.5016
H4	1.0918	1.7778	1.7792		3.9477	4.9676	3.4596	3.7249	4.2820	2.1584	2.4815	4.1433	4.7958	4.6939	4.3371	2.7190	2.4745	3.0597
S5	2.9587	2.5865	3.3280	3.9477		1.0988	1.5134	2.1519	2.1453	2.5089	2.7361	4.3741	5.4136	4.0025	4.5201	3.8644	4.6542	4.1495
H6	3.9320	3.5844	4.1100	4.9676	1.0988		2.0829	2.4095	2.4006	3.4207	3.7140	4.9139	5.9113	4.3186	5.1314	4.6013	5.5035	4.7495
C7	2.5104	2.7445	2.7450	3.4596	1.5134	2.0829		1.0950	1.0917	1.5366	2.1566	2.9871	3.9745	2.6191	3.3574	2.5210	3.4623	2.7477
H8	2.7288	3.0809	2.5079	3.7249	2.1519	2.4095	1.0950		1.7821	2.1483	3.0487	3.3333	4.1408	2.8783	3.9808	2.7311	3.7236	2.5026
H9	3.4517	3.7429	3.7342	4.2820	2.1453	2.4006	1.0917	1.7821		2.1514	2.4778	2.5846	3.5748	1.9467	2.8650	2.7314	3.7262	3.0728
C10	1.5322	2.1641	2.1597	2.1584	2.5089	3.4207	1.5366	2.1483	2.1514		1.0915	2.5294	3.4733	2.7700	2.7684	1.5346	2.1532	2.1552
H11	2.1538	2.4879	3.0559	2.4815	2.7361	3.7140	2.1566	3.0487	2.4778	1.0915		2.7603	3.7539	3.1125	2.5507	2.1571	2.4759	3.0538
C12	3.8705	4.6813	4.1597	4.1433	4.3741	4.9139	2.9871	3.3333	2.5846	2.5294	2.7603		1.0905	1.0872	1.0901	1.5334	2.1515	2.1520
H13	4.6550	5.5655	4.8157	4.7958	5.4136	5.9113	3.9745	4.1408	3.5748	3.4733	3.7539	1.0905		1.7733	1.7750	2.1613	2.4784	2.4799
H14	4.1803	4.8692	4.3606	4.6939	4.0025	4.3186	2.6191	2.8783	1.9467	2.7700	3.1125	1.0872	1.7733		1.7750	2.1613	3.0529	2.4820
H15	4.1720	4.8569	4.7018	4.3371	4.5201	5.1314	3.3574	3.9808	2.8650	2.7684	2.5507	1.0901	1.7750	1.7750		2.1624	2.4822	3.0553
C16	2.4984	3.4524	2.7317	2.7190	3.8644	4.6013	2.5210	2.7311	2.7314	1.5346	2.1571	1.5334	2.1613	2.1613	2.1624		1.0908	1.0916
H17	2.7118	3.7100	3.0605	2.4745	4.6542	5.5035	3.4623	3.7236	3.7262	2.1532	2.4759	2.1515	2.4784	3.0529	2.4822	1.0908		1.7841
H18	2.7241	3.7252	2.5016	3.0597	4.1495	4.7495	2.7477	2.5026	3.0728	2.1552	3.0538	2.1520	2.4799	2.4820	3.0553	1.0916	1.7841

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	109.777	C1	C10	H11	109.199
C1	C10	C16	109.109	H2	C1	H3	109.090
H2	C1	H4	109.225	H2	C1	C10	110.159
H3	C1	H4	109.148	H3	C1	C10	109.656
H4	C1	C10	109.543	S5	C7	H8	110.150
S5	C7	H9	109.815	S5	C7	C10	110.689
H6	S5	C7	104.642	C7	C10	H11	109.113
C7	C10	C16	110.337	H8	C7	H9	109.173
H8	C7	C10	108.272	H9	C7	C10	108.700
C10	C16	C12	111.061	C10	C16	H17	109.020
C10	C16	H18	109.138	H11	C10	C16	109.287
C12	C16	H17	108.969	C12	C16	H18	108.964
H13	C12	H14	109.038	H13	C12	H15	108.973
H13	C12	C16	109.758	H14	C12	H15	109.223
H14	C12	C16	109.957	H15	C12	C16	109.869
H17	C16	H18	109.672

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.602
2	H	0.176
3	H	0.164
4	H	0.161
5	S	-0.100
6	H	0.074
7	C	-0.558
8	H	0.199
9	H	0.192
10	C	0.162
11	H	0.171
12	C	-0.638
13	H	0.168
14	H	0.157
15	H	0.167
16	C	-0.212
17	H	0.160
18	H	0.159

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

	x	y	z	Total
	1.479	-0.686	0.823	1.826
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.201	2.420	-1.738
y	2.420	-46.578	-1.829
z	-1.738	-1.829	-48.517

Traceless
	x	y	z
x	-2.653	2.420	-1.738
y	2.420	2.781	-1.829
z	-1.738	-1.829	-0.127

Polar
3z²-r²	-0.255
x²-y²	-3.623
xy	2.420
xz	-1.738
yz	-1.829

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

	x	y	z
x	13.705	0.200	0.119
y	0.200	11.381	0.080
z	0.119	0.080	10.101

<r²> (average value of r²) Å²

<r²>	286.666
(<r²>)^1/2	16.931

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

using model chemistry: HSEh1PBE/6-31+G**

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: HSEh1PBE/6-31+G**

States and conformations

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