CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-592.754860
Energy at 298.15K	-592.767505
Nuclear repulsion energy	280.736062

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3032	3015	39.21
2	A'	3017	3000	24.50
3	A'	2981	2964	23.44
4	A'	2971	2954	34.55
5	A'	2963	2947	21.07
6	A'	2953	2937	3.12
7	A'	2359	2346	50.64
8	A'	1538	1530	6.32
9	A'	1529	1520	2.01
10	A'	1516	1508	0.45
11	A'	1510	1502	0.87
12	A'	1497	1489	2.24
13	A'	1428	1420	2.15
14	A'	1364	1356	1.70
15	A'	1361	1353	8.29
16	A'	1309	1302	8.91
17	A'	1239	1232	29.15
18	A'	1112	1105	8.12
19	A'	1015	1009	3.85
20	A'	1003	998	0.80
21	A'	966	961	0.13
22	A'	878	874	1.00
23	A'	801	797	2.35
24	A'	651	648	9.26
25	A'	425	423	3.44
26	A'	335	333	0.41
27	A'	236	235	2.35
28	A'	114	113	1.41
29	A"	3080	3063	25.44
30	A"	3035	3018	75.17
31	A"	3020	3004	8.82
32	A"	2996	2980	6.13
33	A"	2975	2959	0.40
34	A"	1535	1526	7.28
35	A"	1341	1333	0.03
36	A"	1338	1331	0.76
37	A"	1293	1286	0.28
38	A"	1221	1214	0.01
39	A"	1081	1075	1.20
40	A"	965	960	0.00
41	A"	840	835	2.39
42	A"	762	758	0.27
43	A"	738	734	7.14
44	A"	247	245	0.01
45	A"	162	161	16.29
46	A"	145	144	5.05
47	A"	101	101	5.15
48	A"	66	66	1.57

Unscaled Zero Point Vibrational Energy (zpe) 34520.6 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 34330.7 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 BLYP/3-21G

A	B	C
0.45431	0.02548	0.02470

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.506	1.689	0.000
H2	-3.767	1.104	0.000
C3	-1.508	0.016	0.000
H4	-1.795	-0.540	0.903
H5	-1.795	-0.540	-0.903
C6	0.000	0.347	0.000
H7	0.242	0.951	-0.892
H8	0.242	0.951	0.892
C9	0.867	-0.949	0.000
H10	0.619	-1.556	0.891
H11	0.619	-1.556	-0.891
C12	2.394	-0.641	0.000
H13	2.639	-0.033	0.890
H14	2.639	-0.033	-0.890
C15	3.255	-1.936	0.000
H16	3.039	-2.546	0.894
H17	3.039	-2.546	-0.894
H18	4.331	-1.694	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		1.3897	1.9476	2.5077	2.5077	2.8428	2.9822	2.9822	4.2825	4.5922	4.5922	5.4259	5.4985	5.4985	6.8071	7.0341	7.0341	7.6285
H2	1.3897		2.5074	2.7215	2.7215	3.8425	4.1101	4.1101	5.0689	5.2066	5.2066	6.4035	6.5672	6.5672	7.6525	7.7745	7.7745	8.5682
C3	1.9476	2.5074		1.0988	1.0988	1.5438	2.1751	2.1751	2.5639	2.7911	2.7911	3.9568	4.2420	4.2420	5.1480	5.2950	5.2950	6.0846
H4	2.5077	2.7215	1.0988		1.8051	2.1968	3.0976	2.5248	2.8410	2.6194	3.1747	4.2866	4.4637	4.8101	5.3174	5.2337	5.5334	6.2994
H5	2.5077	2.7215	1.0988	1.8051		2.1968	2.5248	3.0976	2.8410	3.1747	2.6194	4.2866	4.8101	4.4637	5.3174	5.5334	5.2337	6.2994
C6	2.8428	3.8425	1.5438	2.1968	2.1968		1.1039	1.1039	1.5597	2.1904	2.1904	2.5898	2.8111	2.8111	3.9763	4.2898	4.2898	4.7880
H7	2.9822	4.1101	2.1751	3.0976	2.5248	1.1039		1.7839	2.1902	3.0989	2.5345	2.8213	3.1447	2.5913	4.2673	4.8205	4.4775	4.9509
H8	2.9822	4.1101	2.1751	2.5248	3.0976	1.1039	1.7839		2.1902	2.5345	3.0989	2.8213	2.5913	3.1447	4.2673	4.4775	4.8205	4.9509
C9	4.2825	5.0689	2.5639	2.8410	2.8410	1.5597	2.1902	2.1902		1.1059	1.1059	1.5576	2.1845	2.1845	2.5841	2.8397	2.8397	3.5433
H10	4.5922	5.2066	2.7911	2.6194	3.1747	2.1904	3.0989	2.5345	1.1059		1.7824	2.1863	2.5297	3.0937	2.8088	2.6144	3.1657	3.8202
H11	4.5922	5.2066	2.7911	3.1747	2.6194	2.1904	2.5345	3.0989	1.1059	1.7824		2.1863	3.0937	2.5297	2.8088	3.1657	2.6144	3.8202
C12	5.4259	6.4035	3.9568	4.2866	4.2866	2.5898	2.8213	2.8213	1.5576	2.1863	2.1863		1.1053	1.1053	1.5554	2.2006	2.2006	2.2050
H13	5.4985	6.5672	4.2420	4.4637	4.8101	2.8111	3.1447	2.5913	2.1845	2.5297	3.0937	1.1053		1.7795	2.1892	2.5443	3.1072	2.5323
H14	5.4985	6.5672	4.2420	4.8101	4.4637	2.8111	2.5913	3.1447	2.1845	3.0937	2.5297	1.1053	1.7795		2.1892	3.1072	2.5443	2.5323
C15	6.8071	7.6525	5.1480	5.3174	5.3174	3.9763	4.2673	4.2673	2.5841	2.8088	2.8088	1.5554	2.1892	2.1892		1.1035	1.1035	1.1029
H16	7.0341	7.7745	5.2950	5.2337	5.5334	4.2898	4.8205	4.4775	2.8397	2.6144	3.1657	2.2006	2.5443	3.1072	1.1035		1.7876	1.7877
H17	7.0341	7.7745	5.2950	5.5334	5.2337	4.2898	4.4775	4.8205	2.8397	3.1657	2.6144	2.2006	3.1072	2.5443	1.1035	1.7876		1.7877
H18	7.6285	8.5682	6.0846	6.2994	6.2994	4.7880	4.9509	4.9509	3.5433	3.8202	3.8202	2.2050	2.5323	2.5323	1.1029	1.7877	1.7877

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	107.514	S1	C3	H5	107.514
S1	C3	C6	108.471	H2	S1	C3	95.966
C3	C6	H7	109.346	C3	C6	H8	109.346
C3	C6	C9	111.407	H4	C3	H5	110.460
H4	C3	C6	111.353	H5	C3	C6	111.353
C6	C9	H10	109.327	C6	C9	H11	109.327
C6	C9	C12	112.358	H7	C6	H8	107.804
H7	C6	C9	109.432	H8	C6	C9	109.432
C9	C12	H13	109.062	C9	C12	H14	109.062
C9	C12	C15	112.222	H10	C9	H11	107.375
H10	C9	C12	109.163	H11	C9	C12	109.163
C12	C15	H16	110.568	C12	C15	H17	110.568
C12	C15	H18	110.943	H13	C12	H14	107.221
H13	C12	C15	109.572	H14	C12	C15	109.572
H16	C15	H17	108.187	H16	C15	H18	108.240
H17	C15	H18	108.240

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	S	-0.015
2	H	0.064
3	C	-0.544
4	H	0.212
5	H	0.212
6	C	-0.344
7	H	0.193
8	H	0.193
9	C	-0.327
10	H	0.172
11	H	0.172
12	C	-0.345
13	H	0.175
14	H	0.175
15	C	-0.518
16	H	0.174
17	H	0.174
18	H	0.176

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

	x	y	z	Total
	0.453	-2.068	0.000	2.117
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.113	4.191	0.000
y	4.191	-52.595	0.000
z	0.000	0.000	-48.743

Traceless
	x	y	z
x	5.555	4.191	0.000
y	4.191	-5.667	0.000
z	0.000	0.000	0.112

Polar
3z²-r²	0.223
x²-y²	7.482
xy	4.191
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	428.797
(<r²>)^1/2	20.707

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

using model chemistry: BLYP/3-21G

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: BLYP/3-21G

States and conformations

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