CCCBDB calculation results Page

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

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-596.077409
Energy at 298.15K	-596.090058
HF Energy	-596.077409
Nuclear repulsion energy	286.930647

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	2989	44.17
2	A'	3047	2950	38.54
3	A'	3020	2924	62.42
4	A'	3019	2923	18.61
5	A'	3011	2915	17.51
6	A'	2999	2904	6.89
7	A'	2683	2598	7.27
8	A'	1522	1473	6.01
9	A'	1512	1464	0.15
10	A'	1500	1453	0.90
11	A'	1495	1448	1.30
12	A'	1492	1445	0.85
13	A'	1422	1376	1.33
14	A'	1395	1351	0.20
15	A'	1370	1326	7.88
16	A'	1304	1263	5.29
17	A'	1238	1199	21.35
18	A'	1135	1099	2.61
19	A'	1062	1029	0.21
20	A'	1052	1019	0.69
21	A'	1019	987	0.15
22	A'	902	873	0.50
23	A'	853	826	0.73
24	A'	730	707	4.70
25	A'	422	409	1.26
26	A'	336	326	0.21
27	A'	238	230	1.11
28	A'	111	107	1.01
29	A"	3099	3001	31.74
30	A"	3083	2985	65.86
31	A"	3058	2961	32.63
32	A"	3041	2945	5.03
33	A"	3020	2924	1.02
34	A"	1512	1464	6.12
35	A"	1334	1292	0.32
36	A"	1329	1287	0.50
37	A"	1286	1245	0.16
38	A"	1224	1185	0.21
39	A"	1072	1038	1.64
40	A"	957	927	0.04
41	A"	834	808	1.09
42	A"	752	728	0.05
43	A"	727	704	3.77
44	A"	246	238	0.00
45	A"	150	145	1.01
46	A"	136	131	5.37
47	A"	74	72	3.96
48	A"	60	59	7.74

Unscaled Zero Point Vibrational Energy (zpe) 34984.8 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 33875.8 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 TPSSh/cc-pVTZ

A	B	C
0.47645	0.02663	0.02582

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.418	1.667	0.000
H2	-3.655	1.141	0.000
C3	-1.500	0.078	0.000
H4	-1.779	-0.493	0.887
H5	-1.779	-0.493	-0.887
C6	0.000	0.361	0.000
H7	0.255	0.962	-0.879
H8	0.255	0.962	0.879
C9	0.827	-0.928	0.000
H10	0.565	-1.529	0.878
H11	0.565	-1.529	-0.878
C12	2.336	-0.668	0.000
H13	2.598	-0.067	0.877
H14	2.598	-0.067	-0.877
C15	3.161	-1.957	0.000
H16	2.942	-2.563	0.883
H17	2.942	-2.563	-0.883
H18	4.232	-1.741	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		1.3449	1.8347	2.4206	2.4206	2.7476	2.9000	2.9000	4.1548	4.4585	4.4585	5.2965	5.3785	5.3785	6.6522	6.8847	6.8847	7.4720
H2	1.3449		2.4029	2.6413	2.6413	3.7376	4.0116	4.0116	4.9371	5.0703	5.0703	6.2589	6.4289	6.4289	7.4873	7.6175	7.6175	8.3974
C3	1.8347	2.4029		1.0909	1.0909	1.5270	2.1528	2.1528	2.5358	2.7600	2.7600	3.9086	4.1936	4.1936	5.0862	5.2432	5.2432	6.0141
H4	2.4206	2.6413	1.0909		1.7737	2.1637	3.0611	2.5008	2.7873	2.5626	3.1113	4.2135	4.3977	4.7381	5.2283	5.1552	5.4504	6.2030
H5	2.4206	2.6413	1.0909	1.7737		2.1637	2.5008	3.0611	2.7873	3.1113	2.5626	4.2135	4.7381	4.3977	5.2283	5.4504	5.1552	6.2030
C6	2.7476	3.7376	1.5270	2.1637	2.1637		1.0944	1.0944	1.5317	2.1594	2.1594	2.5531	2.7750	2.7750	3.9198	4.2412	4.2412	4.7254
H7	2.9000	4.0116	2.1528	3.0611	2.5008	1.0944		1.7571	2.1614	3.0638	2.5106	2.7863	3.1031	2.5591	4.2117	4.7699	4.4328	4.8885
H8	2.9000	4.0116	2.1528	2.5008	3.0611	1.0944	1.7571		2.1614	2.5106	3.0638	2.7863	2.5591	3.1031	4.2117	4.4328	4.7699	4.8885
C9	4.1548	4.9371	2.5358	2.7873	2.7873	1.5317	2.1614	2.1614		1.0959	1.0959	1.5311	2.1552	2.1552	2.5505	2.8153	2.8153	3.5004
H10	4.4585	5.0703	2.7600	2.5626	3.1113	2.1594	3.0638	2.5106	1.0959		1.7553	2.1565	2.5047	3.0579	2.7740	2.5927	3.1338	3.7769
H11	4.4585	5.0703	2.7600	3.1113	2.5626	2.1594	2.5106	3.0638	1.0959	1.7553		2.1565	3.0579	2.5047	2.7740	3.1338	2.5927	3.7769
C12	5.2965	6.2589	3.9086	4.2135	4.2135	2.5531	2.7863	2.7863	1.5311	2.1565	2.1565		1.0950	1.0950	1.5297	2.1764	2.1764	2.1782
H13	5.3785	6.4289	4.1936	4.3977	4.7381	2.7750	3.1031	2.5591	2.1552	2.5047	3.0579	1.0950		1.7531	2.1582	2.5202	3.0735	2.4985
H14	5.3785	6.4289	4.1936	4.7381	4.3977	2.7750	2.5591	3.1031	2.1552	3.0579	2.5047	1.0950	1.7531		2.1582	3.0735	2.5202	2.4985
C15	6.6522	7.4873	5.0862	5.2283	5.2283	3.9198	4.2117	4.2117	2.5505	2.7740	2.7740	1.5297	2.1582	2.1582		1.0932	1.0932	1.0923
H16	6.8847	7.6175	5.2432	5.1552	5.4504	4.2412	4.7699	4.4328	2.8153	2.5927	3.1338	2.1764	2.5202	3.0735	1.0932		1.7655	1.7660
H17	6.8847	7.6175	5.2432	5.4504	5.1552	4.2412	4.4328	4.7699	2.8153	3.1338	2.5927	2.1764	3.0735	2.5202	1.0932	1.7655		1.7660
H18	7.4720	8.3974	6.0141	6.2030	6.2030	4.7254	4.8885	4.8885	3.5004	3.7769	3.7769	2.1782	2.4985	2.4985	1.0923	1.7660	1.7660

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	108.997	S1	C3	H5	108.997
S1	C3	C6	109.298	H2	S1	C3	96.973
C3	C6	H7	109.303	C3	C6	H8	109.303
C3	C6	C9	111.997	H4	C3	H5	108.776
H4	C3	C6	110.371	H5	C3	C6	110.371
C6	C9	H10	109.410	C6	C9	H11	109.410
C6	C9	C12	112.936	H7	C6	H8	106.787
H7	C6	C9	109.655	H8	C6	C9	109.655
C9	C12	H13	109.185	C9	C12	H14	109.185
C9	C12	C15	112.876	H10	C9	H11	106.422
H10	C9	C12	109.227	H11	C9	C12	109.227
C12	C15	H16	111.054	C12	C15	H17	111.054
C12	C15	H18	111.253	H13	C12	H14	106.364
H13	C12	C15	109.510	H14	C12	C15	109.510
H16	C15	H17	107.700	H16	C15	H18	107.810
H17	C15	H18	107.810

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	-0.180
2	H	0.071
3	C	-0.111
4	H	0.085
5	H	0.085
6	C	-0.108
7	H	0.073
8	H	0.073
9	C	-0.098
10	H	0.055
11	H	0.055
12	C	-0.101
13	H	0.060
14	H	0.060
15	C	-0.229
16	H	0.068
17	H	0.068
18	H	0.076

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

	x	y	z	Total
	0.439	-1.670	0.000	1.727
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	14.528	-2.296	0.000
y	-2.296	12.269	0.000
z	0.000	0.000	9.602

<r²> (average value of r²) Å²

<r²>	411.918
(<r²>)^1/2	20.296

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

using model chemistry: TPSSh/cc-pVTZ

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: TPSSh/cc-pVTZ

States and conformations

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