CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-595.527659
Energy at 298.15K
HF Energy	-595.260640
Nuclear repulsion energy	286.829055

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 B2PLYP=FULLultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	2991	37.85
2	A'	3101	2942	36.61
3	A'	3076	2918	37.25
4	A'	3073	2916	29.53
5	A'	3064	2907	17.51
6	A'	3051	2895	8.85
7	A'	2730	2590	26.68
8	A'	1563	1482	4.41
9	A'	1553	1474	0.06
10	A'	1542	1463	2.06
11	A'	1539	1460	2.07
12	A'	1536	1457	0.31
13	A'	1461	1386	2.17
14	A'	1444	1370	0.06
15	A'	1412	1340	13.83
16	A'	1347	1278	12.28
17	A'	1281	1215	18.76
18	A'	1164	1104	3.78
19	A'	1092	1036	0.16
20	A'	1084	1029	0.68
21	A'	1050	996	0.47
22	A'	928	880	0.53
23	A'	885	840	2.24
24	A'	758	719	3.62
25	A'	444	421	1.44
26	A'	351	333	0.34
27	A'	250	237	1.28
28	A'	116	110	1.12
29	A"	3157	2995	34.71
30	A"	3148	2986	51.18
31	A"	3119	2959	34.07
32	A"	3103	2943	8.18
33	A"	3082	2924	1.65
34	A"	1551	1471	6.31
35	A"	1364	1294	0.89
36	A"	1362	1292	0.09
37	A"	1321	1253	0.21
38	A"	1257	1193	0.16
39	A"	1116	1058	2.01
40	A"	990	939	0.06
41	A"	865	820	1.53
42	A"	779	739	0.09
43	A"	750	712	3.94
44	A"	254	241	0.03
45	A"	193	183	18.11
46	A"	146	138	1.94
47	A"	103	97	3.36
48	A"	65	62	1.78

Unscaled Zero Point Vibrational Energy (zpe) 35883.3 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 34042.5 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 B2PLYP=FULLultrafine/6-31G*

A	B	C
0.47756	0.02660	0.02579

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.426	1.659	0.000
H2	-3.660	1.122	0.000
C3	-1.500	0.074	0.000
H4	-1.771	-0.504	0.887
H5	-1.771	-0.504	-0.887
C6	0.000	0.361	0.000
H7	0.254	0.963	-0.880
H8	0.254	0.963	0.880
C9	0.831	-0.925	0.000
H10	0.570	-1.529	0.879
H11	0.570	-1.529	-0.879
C12	2.339	-0.661	0.000
H13	2.599	-0.057	0.878
H14	2.599	-0.057	-0.878
C15	3.168	-1.946	0.000
H16	2.951	-2.554	0.884
H17	2.951	-2.554	-0.884
H18	4.240	-1.727	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		1.3457	1.8356	2.4283	2.4283	2.7516	2.9057	2.9057	4.1581	4.4624	4.4624	5.2998	5.3820	5.3820	6.6553	6.8878	6.8878	7.4769
H2	1.3457		2.4007	2.6461	2.6461	3.7383	4.0151	4.0151	4.9360	5.0689	5.0689	6.2584	6.4292	6.4292	7.4858	7.6155	7.6155	8.3981
C3	1.8356	2.4007		1.0929	1.0929	1.5272	2.1544	2.1544	2.5366	2.7619	2.7619	3.9088	4.1939	4.1939	5.0866	5.2438	5.2438	6.0160
H4	2.4283	2.6461	1.0929		1.7735	2.1610	3.0617	2.5006	2.7809	2.5551	3.1058	4.2071	4.3924	4.7335	5.2206	5.1469	5.4430	6.1974
H5	2.4283	2.6461	1.0929	1.7735		2.1610	2.5006	3.0617	2.7809	3.1058	2.5551	4.2071	4.7335	4.3924	5.2206	5.4430	5.1469	6.1974
C6	2.7516	3.7383	1.5272	2.1610	2.1610		1.0961	1.0961	1.5315	2.1607	2.1607	2.5524	2.7748	2.7748	3.9191	4.2409	4.2409	4.7263
H7	2.9057	4.0151	2.1544	3.0617	2.5006	1.0961		1.7599	2.1617	3.0663	2.5117	2.7851	3.1027	2.5568	4.2104	4.7699	4.4318	4.8886
H8	2.9057	4.0151	2.1544	2.5006	3.0617	1.0961	1.7599		2.1617	2.5117	3.0663	2.7851	2.5568	3.1027	4.2104	4.4318	4.7699	4.8886
C9	4.1581	4.9360	2.5366	2.7809	2.7809	1.5315	2.1617	2.1617		1.0977	1.0977	1.5308	2.1563	2.1563	2.5500	2.8153	2.8153	3.5017
H10	4.4624	5.0689	2.7619	2.5551	3.1058	2.1607	3.0663	2.5117	1.0977		1.7579	2.1576	2.5066	3.0608	2.7741	2.5919	3.1345	3.7787
H11	4.4624	5.0689	2.7619	3.1058	2.5551	2.1607	2.5117	3.0663	1.0977	1.7579		2.1576	3.0608	2.5066	2.7741	3.1345	2.5919	3.7787
C12	5.2998	6.2584	3.9088	4.2071	4.2071	2.5524	2.7851	2.7851	1.5308	2.1576	2.1576		1.0966	1.0966	1.5296	2.1773	2.1773	2.1798
H13	5.3820	6.4292	4.1939	4.3924	4.7335	2.7748	3.1027	2.5568	2.1563	2.5066	3.0608	1.0966		1.7554	2.1597	2.5221	3.0764	2.5009
H14	5.3820	6.4292	4.1939	4.7335	4.3924	2.7748	2.5568	3.1027	2.1563	3.0608	2.5066	1.0966	1.7554		2.1597	3.0764	2.5221	2.5009
C15	6.6553	7.4858	5.0866	5.2206	5.2206	3.9191	4.2104	4.2104	2.5500	2.7741	2.7741	1.5296	2.1597	2.1597		1.0946	1.0946	1.0938
H16	6.8878	7.6155	5.2438	5.1469	5.4430	4.2409	4.7699	4.4318	2.8153	2.5919	3.1345	2.1773	2.5221	3.0764	1.0946		1.7677	1.7682
H17	6.8878	7.6155	5.2438	5.4430	5.1469	4.2409	4.4318	4.7699	2.8153	3.1345	2.5919	2.1773	3.0764	2.5221	1.0946	1.7677		1.7682
H18	7.4769	8.3981	6.0160	6.1974	6.1974	4.7263	4.8886	4.8886	3.5017	3.7787	3.7787	2.1798	2.5009	2.5009	1.0938	1.7682	1.7682

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	109.406	S1	C3	H5	109.406
S1	C3	C6	109.479	H2	S1	C3	96.779
C3	C6	H7	109.328	C3	C6	H8	109.328
C3	C6	C9	112.053	H4	C3	H5	108.466
H4	C3	C6	110.033	H5	C3	C6	110.033
C6	C9	H10	109.425	C6	C9	H11	109.425
C6	C9	C12	112.916	H7	C6	H8	106.799
H7	C6	C9	109.596	H8	C6	C9	109.596
C9	C12	H13	109.186	C9	C12	H14	109.186
C9	C12	C15	112.859	H10	C9	H11	106.401
H10	C9	C12	109.231	H11	C9	C12	109.231
C12	C15	H16	111.049	C12	C15	H17	111.049
C12	C15	H18	111.291	H13	C12	H14	106.331
H13	C12	C15	109.534	H14	C12	C15	109.534
H16	C15	H17	107.692	H16	C15	H18	107.798
H17	C15	H18	107.798

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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: B2PLYP=FULLultrafine/6-31G*

States and conformations

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