CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-595.921529
Energy at 298.15K	-595.934169
HF Energy	-595.921529
Nuclear repulsion energy	285.882742

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3047	3003	46.47
2	A'	3001	2958	49.83
3	A'	2977	2934	54.99
4	A'	2975	2932	30.30
5	A'	2966	2923	19.94
6	A'	2954	2912	5.97
7	A'	2618	2580	14.20
8	A'	1488	1466	7.49
9	A'	1478	1457	0.20
10	A'	1467	1446	1.17
11	A'	1463	1442	1.07
12	A'	1459	1438	0.49
13	A'	1393	1373	2.35
14	A'	1374	1354	0.16
15	A'	1352	1332	10.29
16	A'	1290	1271	8.37
17	A'	1227	1209	23.14
18	A'	1116	1099	3.15
19	A'	1045	1030	0.40
20	A'	1038	1023	1.15
21	A'	1003	988	0.19
22	A'	891	878	0.58
23	A'	841	829	1.00
24	A'	709	699	5.09
25	A'	434	428	1.57
26	A'	343	338	0.30
27	A'	244	240	1.26
28	A'	114	112	1.07
29	A"	3056	3012	43.72
30	A"	3042	2998	66.67
31	A"	3017	2974	30.09
32	A"	2999	2956	7.56
33	A"	2979	2936	1.02
34	A"	1477	1456	7.21
35	A"	1314	1296	0.25
36	A"	1312	1293	0.66
37	A"	1265	1247	0.20
38	A"	1200	1183	0.25
39	A"	1062	1047	2.13
40	A"	953	939	0.10
41	A"	833	821	1.42
42	A"	754	743	0.15
43	A"	728	718	3.87
44	A"	246	242	0.02
45	A"	159	157	11.93
46	A"	136	134	2.85
47	A"	81	80	2.88
48	A"	53	52	2.92

Unscaled Zero Point Vibrational Energy (zpe) 34484.5 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 33988.0 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/TZVP

A	B	C
0.47475	0.02642	0.02562

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.440	1.664	0.000
H2	-3.677	1.114	0.000
C3	-1.499	0.066	0.000
H4	-1.777	-0.508	0.890
H5	-1.777	-0.508	-0.890
C6	0.000	0.357	0.000
H7	0.253	0.961	-0.881
H8	0.253	0.961	0.881
C9	0.839	-0.926	0.000
H10	0.579	-1.533	0.880
H11	0.579	-1.533	-0.880
C12	2.348	-0.660	0.000
H13	2.606	-0.052	0.879
H14	2.606	-0.052	-0.879
C15	3.182	-1.944	0.000
H16	2.964	-2.555	0.885
H17	2.964	-2.555	-0.885
H18	4.256	-1.725	0.000

Atom - Atom Distances (Å)

	S1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
S1		1.3538	1.8549	2.4397	2.4397	2.7686	2.9201	2.9201	4.1790	4.4847	4.4847	5.3225	5.4024	5.4024	6.6802	6.9134	6.9134	7.5046
H2	1.3538		2.4174	2.6528	2.6528	3.7547	4.0314	4.0314	4.9559	5.0890	5.0890	6.2812	6.4511	6.4511	7.5100	7.6394	7.6394	8.4257
C3	1.8549	2.4174		1.0948	1.0948	1.5272	2.1565	2.1565	2.5399	2.7657	2.7657	3.9151	4.2001	4.2001	5.0941	5.2513	5.2513	6.0269
H4	2.4397	2.6528	1.0948		1.7799	2.1671	3.0689	2.5063	2.7942	2.5687	3.1193	4.2223	4.4066	4.7483	5.2382	5.1640	5.4607	6.2177
H5	2.4397	2.6528	1.0948	1.7799		2.1671	2.5063	3.0689	2.7942	3.1193	2.5687	4.2223	4.7483	4.4066	5.2382	5.4607	5.1640	6.2177
C6	2.7686	3.7547	1.5272	2.1671	2.1671		1.0984	1.0984	1.5329	2.1635	2.1635	2.5585	2.7806	2.7806	3.9262	4.2483	4.2483	4.7372
H7	2.9201	4.0314	2.1565	3.0689	2.5063	1.0984		1.7624	2.1640	3.0710	2.5159	2.7913	3.1081	2.5617	4.2180	4.7784	4.4399	4.8997
H8	2.9201	4.0314	2.1565	2.5063	3.0689	1.0984	1.7624		2.1640	2.5159	3.0710	2.7913	2.5617	3.1081	4.2180	4.4399	4.7784	4.8997
C9	4.1790	4.9559	2.5399	2.7942	2.7942	1.5329	2.1640	2.1640		1.1001	1.1001	1.5327	2.1589	2.1589	2.5543	2.8203	2.8203	3.5088
H10	4.4847	5.0890	2.7657	2.5687	3.1193	2.1635	3.0710	2.5159	1.1001		1.7597	2.1607	2.5111	3.0657	2.7783	2.5954	3.1388	3.7857
H11	4.4847	5.0890	2.7657	3.1193	2.5687	2.1635	2.5159	3.0710	1.1001	1.7597		2.1607	3.0657	2.5111	2.7783	3.1388	2.5954	3.7857
C12	5.3225	6.2812	3.9151	4.2223	4.2223	2.5585	2.7913	2.7913	1.5327	2.1607	2.1607		1.0992	1.0992	1.5311	2.1806	2.1806	2.1847
H13	5.4024	6.4511	4.2001	4.4066	4.7483	2.7806	3.1081	2.5617	2.1589	2.5111	3.0657	1.0992		1.7577	2.1640	2.5282	3.0829	2.5080
H14	5.4024	6.4511	4.2001	4.7483	4.4066	2.7806	2.5617	3.1081	2.1589	3.0657	2.5111	1.0992	1.7577		2.1640	3.0829	2.5282	2.5080
C15	6.6802	7.5100	5.0941	5.2382	5.2382	3.9262	4.2180	4.2180	2.5543	2.7783	2.7783	1.5311	2.1640	2.1640		1.0973	1.0973	1.0961
H16	6.9134	7.6394	5.2513	5.1640	5.4607	4.2483	4.7784	4.4399	2.8203	2.5954	3.1388	2.1806	2.5282	3.0829	1.0973		1.7708	1.7720
H17	6.9134	7.6394	5.2513	5.4607	5.1640	4.2483	4.4399	4.7784	2.8203	3.1388	2.5954	2.1806	3.0829	2.5282	1.0973	1.7708		1.7720
H18	7.5046	8.4257	6.0269	6.2177	6.2177	4.7372	4.8997	4.8997	3.5088	3.7857	3.7857	2.1847	2.5080	2.5080	1.0961	1.7720	1.7720

picture of 1-Pentanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H4	108.862	S1	C3	H5	108.862
S1	C3	C6	109.515	H2	S1	C3	96.522
C3	C6	H7	109.352	C3	C6	H8	109.352
C3	C6	C9	112.199	H4	C3	H5	108.757
H4	C3	C6	110.404	H5	C3	C6	110.404
C6	C9	H10	109.412	C6	C9	H11	109.412
C6	C9	C12	113.147	H7	C6	H8	106.688
H7	C6	C9	109.548	H8	C6	C9	109.548
C9	C12	H13	109.119	C9	C12	H14	109.119
C9	C12	C15	112.961	H10	C9	H11	106.222
H10	C9	C12	109.206	H11	C9	C12	109.206
C12	C15	H16	111.046	C12	C15	H17	111.046
C12	C15	H18	111.439	H13	C12	H14	106.175
H13	C12	C15	109.619	H14	C12	C15	109.619
H16	C15	H17	107.585	H16	C15	H18	107.776
H17	C15	H18	107.776

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	S	-0.126
2	H	0.082
3	C	-0.240
4	H	0.132
5	H	0.132
6	C	-0.193
7	H	0.107
8	H	0.107
9	C	-0.207
10	H	0.090
11	H	0.090
12	C	-0.156
13	H	0.095
14	H	0.095
15	C	-0.326
16	H	0.102
17	H	0.102
18	H	0.117

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

	x	y	z	Total
	0.375	-1.691	0.000	1.732
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.564	3.646	0.000
y	3.646	-52.079	0.000
z	0.000	0.000	-48.683

Traceless
	x	y	z
x	4.817	3.646	0.000
y	3.646	-4.955	0.000
z	0.000	0.000	0.139

Polar
3z²-r²	0.277
x²-y²	6.514
xy	3.646
xz	0.000
yz	0.000

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

	x	y	z
x	14.432	-2.242	0.000
y	-2.242	12.237	0.000
z	0.000	0.000	9.613

<r²> (average value of r²) Å²

<r²>	414.855
(<r²>)^1/2	20.368

All results from a given calculation for C₅H₁₂S (1-Pentanethiol)

using model chemistry: B97D3/TZVP

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-Pentanethiol)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₅H₁₂S (1-Pentanethiol)