CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-589.200163
Energy at 298.15K	-589.212752
Nuclear repulsion energy	283.187396

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3479	3105	2.63
2	A'	3343	2983	14.28
3	A'	3338	2979	0.07
4	A'	3331	2972	0.06
5	A'	3311	2954	3.25
6	A'	3302	2946	5.04
7	A'	2959	2641	28.50
8	A'	1701	1518	2.65
9	A'	1694	1511	0.14
10	A'	1683	1502	1.04
11	A'	1672	1492	0.21
12	A'	1667	1488	0.56
13	A'	1583	1412	0.29
14	A'	1550	1384	0.10
15	A'	1509	1347	5.20
16	A'	1436	1281	2.76
17	A'	1362	1215	22.77
18	A'	1227	1095	3.80
19	A'	1154	1030	1.17
20	A'	1145	1022	0.10
21	A'	1115	995	0.35
22	A'	1009	901	1.50
23	A'	984	878	3.59
24	A'	870	776	0.26
25	A'	453	404	0.87
26	A'	359	321	0.19
27	A'	258	230	0.50
28	A'	121	108	0.41
29	A"	3481	3106	4.82
30	A"	3454	3083	11.59
31	A"	3443	3073	0.10
32	A"	3432	3063	0.25
33	A"	3408	3041	6.08
34	A"	1692	1510	3.49
35	A"	1436	1282	0.02
36	A"	1432	1278	0.08
37	A"	1396	1246	0.09
38	A"	1334	1190	0.13
39	A"	1178	1052	0.05
40	A"	1048	936	0.36
41	A"	914	815	0.87
42	A"	817	729	0.13
43	A"	780	696	8.54
44	A"	239	213	0.04
45	A"	198	177	10.24
46	A"	143	127	0.09
47	A"	102	91	1.05
48	A"	65	58	0.24

Unscaled Zero Point Vibrational Energy (zpe) 38802.1 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 34627.0 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 B3LYP/STO-3G

A	B	C
0.46684	0.02584	0.02507

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.492	1.639	0.000
H2	-3.699	1.008	0.000
C3	-1.530	0.073	0.000
H4	-1.777	-0.535	0.890
H5	-1.777	-0.535	-0.890
C6	0.000	0.377	0.000
H7	0.254	0.980	-0.889
H8	0.254	0.980	0.889
C9	0.856	-0.929	0.000
H10	0.602	-1.532	0.889
H11	0.602	-1.532	-0.889
C12	2.388	-0.630	0.000
H13	2.641	-0.026	0.889
H14	2.641	-0.026	-0.889
C15	3.244	-1.930	0.000
H16	3.027	-2.538	0.892
H17	3.027	-2.538	-0.892
H18	4.317	-1.687	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		1.3622	1.8378	2.4556	2.4556	2.7930	2.9599	2.9599	4.2190	4.5184	4.5184	5.3819	5.4685	5.4685	6.7552	6.9786	6.9786	7.5778
H2	1.3622		2.3617	2.6207	2.6207	3.7523	4.0514	4.0514	4.9497	5.0735	5.0735	6.3039	6.4847	6.4847	7.5388	7.6558	7.6558	8.4571
C3	1.8378	2.3617		1.1055	1.1055	1.5602	2.1903	2.1903	2.5881	2.8129	2.8129	3.9813	4.2660	4.2660	5.1771	5.3276	5.3276	6.1067
H4	2.4556	2.6207	1.1055		1.7798	2.1865	3.0960	2.5338	2.8071	2.5794	3.1333	4.2603	4.4470	4.7895	5.2862	5.2049	5.5014	6.2656
H5	2.4556	2.6207	1.1055	1.7798		2.1865	2.5338	3.0960	2.8071	3.1333	2.5794	4.2603	4.7895	4.4470	5.2862	5.5014	5.2049	6.2656
C6	2.7930	3.7523	1.5602	2.1865	2.1865		1.1042	1.1042	1.5611	2.1900	2.1900	2.5922	2.8155	2.8155	3.9805	4.2962	4.2962	4.7853
H7	2.9599	4.0514	2.1903	3.0960	2.5338	1.1042		1.7782	2.1902	3.0975	2.5363	2.8182	3.1420	2.5907	4.2664	4.8212	4.4802	4.9415
H8	2.9599	4.0514	2.1903	2.5338	3.0960	1.1042	1.7782		2.1902	2.5363	3.0975	2.8182	2.5907	3.1420	4.2664	4.4802	4.8212	4.9415
C9	4.2190	4.9497	2.5881	2.8071	2.8071	1.5611	2.1902	2.1902		1.1041	1.1041	1.5609	2.1884	2.1884	2.5891	2.8460	2.8460	3.5432
H10	4.5184	5.0735	2.8129	2.5794	3.1333	2.1900	3.0975	2.5363	1.1041		1.7780	2.1894	2.5345	3.0958	2.8154	2.6256	3.1725	3.8232
H11	4.5184	5.0735	2.8129	3.1333	2.5794	2.1900	2.5363	3.0975	1.1041	1.7780		2.1894	3.0958	2.5345	2.8154	3.1725	2.6256	3.8232
C12	5.3819	6.3039	3.9813	4.2603	4.2603	2.5922	2.8182	2.8182	1.5609	2.1894	2.1894		1.1040	1.1040	1.5559	2.2006	2.2006	2.1993
H13	5.4685	6.4847	4.2660	4.4470	4.7895	2.8155	3.1420	2.5907	2.1884	2.5345	3.0958	1.1040		1.7774	2.1861	2.5416	3.1032	2.5217
H14	5.4685	6.4847	4.2660	4.7895	4.4470	2.8155	2.5907	3.1420	2.1884	3.0958	2.5345	1.1040	1.7774		2.1861	3.1032	2.5416	2.5217
C15	6.7552	7.5388	5.1771	5.2862	5.2862	3.9805	4.2664	4.2664	2.5891	2.8154	2.8154	1.5559	2.1861	2.1861		1.1008	1.1008	1.1009
H16	6.9786	7.6558	5.3276	5.2049	5.5014	4.2962	4.8212	4.4802	2.8460	2.6256	3.1725	2.2006	2.5416	3.1032	1.1008		1.7836	1.7844
H17	6.9786	7.6558	5.3276	5.5014	5.2049	4.2962	4.4802	4.8212	2.8460	3.1725	2.6256	2.2006	3.1032	2.5416	1.1008	1.7836		1.7844
H18	7.5778	8.4571	6.1067	6.2656	6.2656	4.7853	4.9415	4.9415	3.5432	3.8232	3.8232	2.1993	2.5217	2.5217	1.1009	1.7844	1.7844

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	110.610	S1	C3	H5	110.610
S1	C3	C6	110.292	H2	S1	C3	93.947
C3	C6	H7	109.390	C3	C6	H8	109.390
C3	C6	C9	112.023	H4	C3	H5	107.213
H4	C3	C6	109.021	H5	C3	C6	109.021
C6	C9	H10	109.315	C6	C9	H11	109.315
C6	C9	C12	112.261	H7	C6	H8	107.266
H7	C6	C9	109.326	H8	C6	C9	109.326
C9	C12	H13	109.209	C9	C12	H14	109.209
C9	C12	C15	112.341	H10	C9	H11	107.256
H10	C9	C12	109.283	H11	C9	C12	109.283
C12	C15	H16	110.687	C12	C15	H17	110.687
C12	C15	H18	110.583	H13	C12	H14	107.216
H13	C12	C15	109.366	H14	C12	C15	109.366
H16	C15	H17	108.220	H16	C15	H18	108.287
H17	C15	H18	108.287

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	S	0.089
2	H	-0.028
3	C	-0.213
4	H	0.069
5	H	0.069
6	C	-0.131
7	H	0.070
8	H	0.070
9	C	-0.129
10	H	0.066
11	H	0.066
12	C	-0.128
13	H	0.067
14	H	0.067
15	C	-0.218
16	H	0.071
17	H	0.071
18	H	0.072

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

	x	y	z	Total
	-0.069	-0.908	0.000	0.911
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.564	2.009	0.000
y	2.009	-45.686	0.000
z	0.000	0.000	-43.535

Traceless
	x	y	z
x	3.047	2.009	0.000
y	2.009	-3.136	0.000
z	0.000	0.000	0.090

Polar
3z²-r²	0.179
x²-y²	4.122
xy	2.009
xz	0.000
yz	0.000

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

	x	y	z
x	6.707	-0.908	0.000
y	-0.908	5.253	0.000
z	0.000	0.000	3.916

<r²> (average value of r²) Å²

<r²>	419.756
(<r²>)^1/2	20.488

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

using model chemistry: B3LYP/STO-3G

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: B3LYP/STO-3G

States and conformations

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