CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-593.948617
Energy at 298.15K	-593.961850
HF Energy	-593.948617
Nuclear repulsion energy	288.209430

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	2913	62.37
2	A'	3197	2897	42.38
3	A'	3160	2864	41.91
4	A'	3154	2859	39.33
5	A'	3146	2852	32.91
6	A'	3138	2844	8.63
7	A'	2854	2587	6.75
8	A'	1632	1479	6.97
9	A'	1622	1470	0.08
10	A'	1613	1462	4.05
11	A'	1610	1460	0.16
12	A'	1607	1456	0.18
13	A'	1542	1398	0.06
14	A'	1538	1394	2.71
15	A'	1501	1360	8.50
16	A'	1428	1295	8.37
17	A'	1357	1230	19.33
18	A'	1224	1109	2.72
19	A'	1129	1024	0.07
20	A'	1126	1021	0.07
21	A'	1088	986	0.39
22	A'	966	876	0.19
23	A'	942	854	1.69
24	A'	794	720	5.00
25	A'	468	425	1.29
26	A'	370	335	0.24
27	A'	264	240	1.09
28	A'	124	112	1.06
29	A"	3245	2942	39.05
30	A"	3212	2912	111.95
31	A"	3195	2896	18.97
32	A"	3173	2876	6.35
33	A"	3153	2858	0.85
34	A"	1615	1463	6.28
35	A"	1442	1307	0.24
36	A"	1440	1305	0.59
37	A"	1393	1263	0.09
38	A"	1327	1203	0.25
39	A"	1172	1062	1.63
40	A"	1039	942	0.09
41	A"	907	822	0.85
42	A"	814	738	0.03
43	A"	784	710	2.69
44	A"	264	239	0.06
45	A"	209	190	15.22
46	A"	150	136	1.41
47	A"	108	98	2.67
48	A"	68	62	1.94

Unscaled Zero Point Vibrational Energy (zpe) 37257.6 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 33770.3 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/Def2TZVPP

A	B	C
0.48589	0.02675	0.02595

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.433	1.645	0.000
H2	-3.665	1.153	0.000
C3	-1.500	0.079	0.000
H4	-1.777	-0.489	0.876
H5	-1.777	-0.489	-0.876
C6	0.000	0.358	0.000
H7	0.252	0.956	-0.870
H8	0.252	0.956	0.870
C9	0.838	-0.919	0.000
H10	0.579	-1.518	0.869
H11	0.579	-1.518	-0.869
C12	2.342	-0.658	0.000
H13	2.601	-0.059	0.868
H14	2.601	-0.059	-0.868
C15	3.174	-1.935	0.000
H16	2.963	-2.540	0.875
H17	2.963	-2.540	-0.875
H18	4.235	-1.716	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		1.3255	1.8228	2.3980	2.3980	2.7528	2.9056	2.9056	4.1562	4.4539	4.4539	5.3016	5.3852	5.3852	6.6531	6.8845	6.8845	7.4676
H2	1.3255		2.4168	2.6510	2.6510	3.7499	4.0167	4.0167	4.9564	5.0897	5.0897	6.2737	6.4403	6.4403	7.5040	7.6373	7.6373	8.4047
C3	1.8228	2.4168		1.0801	1.0801	1.5252	2.1429	2.1429	2.5417	2.7622	2.7622	3.9116	4.1934	4.1934	5.0896	5.2478	5.2478	6.0092
H4	2.3980	2.6510	1.0801		1.7516	2.1542	3.0412	2.4904	2.7907	2.5713	3.1075	4.2142	4.3984	4.7315	5.2319	5.1644	5.4532	6.1981
H5	2.3980	2.6510	1.0801	1.7516		2.1542	2.4904	3.0412	2.7907	3.1075	2.5713	4.2142	4.7315	4.3984	5.2319	5.4532	5.1644	6.1981
C6	2.7528	3.7499	1.5252	2.1542	2.1542		1.0850	1.0850	1.5273	2.1472	2.1472	2.5528	2.7733	2.7733	3.9160	4.2356	4.2356	4.7157
H7	2.9056	4.0167	2.1429	3.0412	2.4904	1.0850		1.7392	2.1481	3.0415	2.4955	2.7800	3.0930	2.5587	4.2017	4.7551	4.4234	4.8745
H8	2.9056	4.0167	2.1429	2.4904	3.0412	1.0850	1.7392		2.1481	2.4955	3.0415	2.7800	2.5587	3.0930	4.2017	4.4234	4.7551	4.8745
C9	4.1562	4.9564	2.5417	2.7907	2.7907	1.5273	2.1481	2.1481		1.0867	1.0867	1.5266	2.1449	2.1449	2.5480	2.8122	2.8122	3.4896
H10	4.4539	5.0897	2.7622	2.5713	3.1075	2.1472	3.0415	2.4955	1.0867		1.7383	2.1451	2.4926	3.0383	2.7682	2.5932	3.1252	3.7628
H11	4.4539	5.0897	2.7622	3.1075	2.5713	2.1472	2.4955	3.0415	1.0867	1.7383		2.1451	3.0383	2.4926	2.7682	3.1252	2.5932	3.7628
C12	5.3016	6.2737	3.9116	4.2142	4.2142	2.5528	2.7800	2.7800	1.5266	2.1451	2.1451		1.0859	1.0859	1.5245	2.1660	2.1660	2.1688
H13	5.3852	6.4403	4.1934	4.3984	4.7315	2.7733	3.0930	2.5587	2.1449	2.4926	3.0383	1.0859		1.7364	2.1451	2.5064	3.0531	2.4839
H14	5.3852	6.4403	4.1934	4.7315	4.3984	2.7733	2.5587	3.0930	2.1449	3.0383	2.4926	1.0859	1.7364		2.1451	3.0531	2.5064	2.4839
C15	6.6531	7.5040	5.0896	5.2319	5.2319	3.9160	4.2017	4.2017	2.5480	2.7682	2.7682	1.5245	2.1451	2.1451		1.0843	1.0843	1.0832
H16	6.8845	7.6373	5.2478	5.1644	5.4532	4.2356	4.7551	4.4234	2.8122	2.5932	3.1252	2.1660	2.5064	3.0531	1.0843		1.7503	1.7499
H17	6.8845	7.6373	5.2478	5.4532	5.1644	4.2356	4.4234	4.7551	2.8122	3.1252	2.5932	2.1660	3.0531	2.5064	1.0843	1.7503		1.7499
H18	7.4676	8.4047	6.0092	6.1981	6.1981	4.7157	4.8745	4.8745	3.4896	3.7628	3.7628	2.1688	2.4839	2.4839	1.0832	1.7499	1.7499

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	108.677	S1	C3	H5	108.677
S1	C3	C6	110.299	H2	S1	C3	99.064
C3	C6	H7	109.205	C3	C6	H8	109.205
C3	C6	C9	112.748	H4	C3	H5	108.360
H4	C3	C6	110.386	H5	C3	C6	110.386
C6	C9	H10	109.300	C6	C9	H11	109.300
C6	C9	C12	113.422	H7	C6	H8	106.548
H7	C6	C9	109.472	H8	C6	C9	109.472
C9	C12	H13	109.210	C9	C12	H14	109.210
C9	C12	C15	113.251	H10	C9	H11	106.218
H10	C9	C12	109.174	H11	C9	C12	109.174
C12	C15	H16	111.127	C12	C15	H17	111.127
C12	C15	H18	111.423	H13	C12	H14	106.174
H13	C12	C15	109.376	H14	C12	C15	109.376
H16	C15	H17	107.631	H16	C15	H18	107.676
H17	C15	H18	107.676

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	S	-0.147
2	H	0.057
3	C	-0.075
4	H	0.061
5	H	0.061
6	C	-0.053
7	H	0.050
8	H	0.050
9	C	-0.076
10	H	0.033
11	H	0.033
12	C	-0.024
13	H	0.030
14	H	0.030
15	C	-0.187
16	H	0.048
17	H	0.048
18	H	0.062

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

	x	y	z	Total
	0.420	-1.744	0.000	1.794
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.105	3.908	0.000
y	3.908	-52.460	0.000
z	0.000	0.000	-48.677

Traceless
	x	y	z
x	4.464	3.908	0.000
y	3.908	-5.069	0.000
z	0.000	0.000	0.605

Polar
3z²-r²	1.211
x²-y²	6.355
xy	3.908
xz	0.000
yz	0.000

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

	x	y	z
x	13.418	-1.971	0.000
y	-1.971	11.569	0.000
z	0.000	0.000	9.357

<r²> (average value of r²) Å²

<r²>	410.204
(<r²>)^1/2	20.253

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

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