CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-595.996513
Energy at 298.15K	-596.009209
HF Energy	-595.996513
Nuclear repulsion energy	286.462762

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	2995	41.93
2	A'	3055	2949	36.20
3	A'	3029	2923	51.57
4	A'	3028	2922	24.98
5	A'	3020	2915	20.14
6	A'	3008	2903	8.15
7	A'	2700	2606	9.24
8	A'	1523	1470	2.55
9	A'	1514	1461	0.04
10	A'	1500	1448	0.72
11	A'	1496	1443	1.56
12	A'	1491	1439	0.89
13	A'	1421	1371	0.67
14	A'	1397	1348	0.16
15	A'	1369	1322	9.89
16	A'	1303	1257	5.81
17	A'	1235	1192	29.83
18	A'	1134	1095	2.52
19	A'	1066	1029	0.13
20	A'	1055	1018	0.53
21	A'	1022	987	0.17
22	A'	903	872	0.44
23	A'	857	827	0.94
24	A'	735	709	5.01
25	A'	423	408	1.35
26	A'	337	325	0.23
27	A'	238	230	1.18
28	A'	111	107	1.06
29	A"	3113	3004	31.65
30	A"	3099	2991	60.88
31	A"	3073	2965	33.58
32	A"	3056	2949	6.60
33	A"	3034	2928	1.24
34	A"	1514	1461	4.88
35	A"	1334	1287	0.43
36	A"	1329	1283	0.39
37	A"	1286	1241	0.17
38	A"	1224	1181	0.13
39	A"	1070	1033	1.56
40	A"	956	922	0.04
41	A"	833	804	1.17
42	A"	751	725	0.05
43	A"	727	701	3.86
44	A"	249	240	0.01
45	A"	162	156	9.46
46	A"	145	140	2.85
47	A"	89	86	5.56
48	A"	65	63	2.76

Unscaled Zero Point Vibrational Energy (zpe) 35090.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33862.7 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 TPSSh/6-31G(2df,p)

A	B	C
0.47460	0.02654	0.02574

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.417	1.675	0.000
H2	-3.654	1.151	0.000
C3	-1.503	0.080	0.000
H4	-1.790	-0.489	0.889
H5	-1.790	-0.489	-0.889
C6	0.000	0.360	0.000
H7	0.257	0.963	-0.880
H8	0.257	0.963	0.880
C9	0.827	-0.932	0.000
H10	0.561	-1.537	0.879
H11	0.561	-1.537	-0.879
C12	2.338	-0.674	0.000
H13	2.601	-0.069	0.878
H14	2.601	-0.069	-0.878
C15	3.163	-1.965	0.000
H16	2.943	-2.574	0.884
H17	2.943	-2.574	-0.884
H18	4.236	-1.750	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		1.3433	1.8384	2.4218	2.4218	2.7514	2.9039	2.9039	4.1615	4.4672	4.4672	5.3036	5.3849	5.3849	6.6615	6.8964	6.8964	7.4828
H2	1.3433		2.4024	2.6366	2.6366	3.7383	4.0133	4.0133	4.9409	5.0754	5.0754	6.2636	6.4333	6.4333	7.4944	7.6269	7.6269	8.4062
C3	1.8384	2.4024		1.0935	1.0935	1.5293	2.1576	2.1576	2.5402	2.7653	2.7653	3.9148	4.2003	4.2003	5.0940	5.2527	5.2527	6.0240
H4	2.4218	2.6366	1.0935		1.7782	2.1716	3.0709	2.5101	2.7990	2.5743	3.1229	4.2271	4.4116	4.7523	5.2438	5.1719	5.4675	6.2207
H5	2.4218	2.6366	1.0935	1.7782		2.1716	2.5101	3.0709	2.7990	3.1229	2.5743	4.2271	4.7523	4.4116	5.2438	5.4675	5.1719	6.2207
C6	2.7514	3.7383	1.5293	2.1716	2.1716		1.0974	1.0974	1.5342	2.1645	2.1645	2.5566	2.7790	2.7790	3.9250	4.2484	4.2484	4.7326
H7	2.9039	4.0133	2.1576	3.0709	2.5101	1.0974		1.7600	2.1660	3.0717	2.5182	2.7900	3.1066	2.5614	4.2173	4.7785	4.4408	4.8955
H8	2.9039	4.0133	2.1576	2.5101	3.0709	1.0974	1.7600		2.1660	2.5182	3.0717	2.7900	2.5614	3.1066	4.2173	4.4408	4.7785	4.8955
C9	4.1615	4.9409	2.5402	2.7990	2.7990	1.5342	2.1660	2.1660		1.0991	1.0991	1.5336	2.1601	2.1601	2.5539	2.8204	2.8204	3.5062
H10	4.4672	5.0754	2.7653	2.5743	3.1229	2.1645	3.0717	2.5182	1.0991		1.7578	2.1620	2.5131	3.0663	2.7790	2.5977	3.1396	3.7845
H11	4.4672	5.0754	2.7653	3.1229	2.5743	2.1645	2.5182	3.0717	1.0991	1.7578		2.1620	3.0663	2.5131	2.7790	3.1396	2.5977	3.7845
C12	5.3036	6.2636	3.9148	4.2271	4.2271	2.5566	2.7900	2.7900	1.5336	2.1620	2.1620		1.0980	1.0980	1.5314	2.1809	2.1809	2.1817
H13	5.3849	6.4333	4.2003	4.4116	4.7523	2.7790	3.1066	2.5614	2.1601	2.5131	3.0663	1.0980		1.7558	2.1627	2.5274	3.0812	2.5035
H14	5.3849	6.4333	4.2003	4.7523	4.4116	2.7790	2.5614	3.1066	2.1601	3.0663	2.5131	1.0980	1.7558		2.1627	3.0812	2.5274	2.5035
C15	6.6615	7.4944	5.0940	5.2438	5.2438	3.9250	4.2173	4.2173	2.5539	2.7790	2.7790	1.5314	2.1627	2.1627		1.0960	1.0960	1.0947
H16	6.8964	7.6269	5.2527	5.1719	5.4675	4.2484	4.7785	4.4408	2.8204	2.5977	3.1396	2.1809	2.5274	3.0812	1.0960		1.7689	1.7699
H17	6.8964	7.6269	5.2527	5.4675	5.1719	4.2484	4.4408	4.7785	2.8204	3.1396	2.5977	2.1809	3.0812	2.5274	1.0960	1.7689		1.7699
H18	7.4828	8.4062	6.0240	6.2207	6.2207	4.7326	4.8955	4.8955	3.5062	3.7845	3.7845	2.1817	2.5035	2.5035	1.0947	1.7699	1.7699

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	108.706	S1	C3	H5	108.706
S1	C3	C6	109.228	H2	S1	C3	96.828
C3	C6	H7	109.350	C3	C6	H8	109.350
C3	C6	C9	112.030	H4	C3	H5	108.791
H4	C3	C6	110.680	H5	C3	C6	110.680
C6	C9	H10	109.457	C6	C9	H11	109.457
C6	C9	C12	112.898	H7	C6	H8	106.618
H7	C6	C9	109.671	H8	C6	C9	109.671
C9	C12	H13	109.216	C9	C12	H14	109.216
C9	C12	C15	112.868	H10	C9	H11	106.194
H10	C9	C12	109.306	H11	C9	C12	109.306
C12	C15	H16	111.125	C12	C15	H17	111.125
C12	C15	H18	111.271	H13	C12	H14	106.171
H13	C12	C15	109.573	H14	C12	C15	109.573
H16	C15	H17	107.596	H16	C15	H18	107.776
H17	C15	H18	107.776

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: TPSSh/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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