CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-207.828435
Energy at 298.15K	-207.841073
Nuclear repulsion energy	218.707168

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3002	59.63
2	A'	3085	2966	41.56
3	A'	3045	2927	41.45
4	A'	3032	2914	24.45
5	A'	3029	2912	59.25
6	A'	3018	2901	8.58
7	A'	2498	2401	46.84
8	A'	1535	1475	17.94
9	A'	1525	1466	1.37
10	A'	1517	1458	1.29
11	A'	1514	1455	0.66
12	A'	1501	1442	2.56
13	A'	1435	1379	10.01
14	A'	1400	1345	0.03
15	A'	1385	1331	10.80
16	A'	1329	1277	19.63
17	A'	1277	1227	7.34
18	A'	1144	1099	10.51
19	A'	1084	1042	0.23
20	A'	1076	1034	3.58
21	A'	1030	990	0.65
22	A'	913	877	2.07
23	A'	838	805	2.54
24	A'	694	667	7.13
25	A'	434	417	2.77
26	A'	341	327	0.36
27	A'	242	232	2.11
28	A'	112	107	1.29
29	A"	3159	3036	52.32
30	A"	3122	3001	112.69
31	A"	3103	2982	29.67
32	A"	3079	2960	9.41
33	A"	3056	2937	0.89
34	A"	1520	1461	11.87
35	A"	1333	1281	1.01
36	A"	1327	1276	0.28
37	A"	1294	1244	0.33
38	A"	1235	1187	0.00
39	A"	1093	1050	1.46
40	A"	973	935	0.01
41	A"	855	822	3.49
42	A"	778	748	1.12
43	A"	750	720	11.28
44	A"	225	216	0.03
45	A"	159	153	22.19
46	A"	132	127	2.47
47	A"	88	84	4.06
48	A"	60	58	1.98

Unscaled Zero Point Vibrational Energy (zpe) 35244.9 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 33877.4 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/LANL2DZ

A	B	C
0.46438	0.02582	0.02503

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	1.597	-3.250	0.000
H2	2.969	-3.398	0.000
C3	1.565	-1.339	0.000
H4	2.092	-0.989	0.893
H5	2.092	-0.989	-0.893
C6	0.105	-0.859	0.000
H7	-0.413	-1.261	-0.883
H8	-0.413	-1.261	0.883
C9	0.000	0.683	0.000
H10	0.520	1.087	0.883
H11	0.520	1.087	-0.883
C12	-1.463	1.182	0.000
H13	-1.983	0.777	0.882
H14	-1.983	0.777	-0.882
C15	-1.572	2.721	0.000
H16	-1.086	3.150	0.887
H17	-1.086	3.150	-0.887
H18	-2.620	3.047	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		1.3800	1.9119	2.4813	2.4813	2.8184	2.9624	2.9624	4.2453	4.5558	4.5558	5.3854	5.4596	5.4596	6.7597	6.9967	6.9967	7.5786
H2	1.3800		2.4923	2.7143	2.7143	3.8272	4.0965	4.0965	5.0466	5.1858	5.1858	6.3725	6.5361	6.5361	7.6192	7.7529	7.7529	8.5304
C3	1.9119	2.4923		1.0947	1.0947	1.5367	2.1671	2.1671	2.5566	2.7851	2.7851	3.9391	4.2232	4.2232	5.1298	5.2882	5.2882	6.0616
H4	2.4813	2.7143	1.0947		1.7860	2.1831	3.0831	2.5198	2.8235	2.6046	3.1525	4.2600	4.4412	4.7826	5.2901	5.2190	5.5143	6.2684
H5	2.4813	2.7143	1.0947	1.7860		2.1831	2.5198	3.0831	2.8235	3.1525	2.6046	4.2600	4.7826	4.4412	5.2901	5.5143	5.2190	6.2684
C6	2.8184	3.8272	1.5367	2.1831	2.1831		1.0997	1.0997	1.5462	2.1779	2.1779	2.5734	2.7948	2.7948	3.9532	4.2759	4.2759	4.7626
H7	2.9624	4.0965	2.1671	3.0831	2.5198	1.0997		1.7669	2.1751	3.0832	2.5270	2.8017	3.1197	2.5723	4.2401	4.8009	4.4624	4.9203
H8	2.9624	4.0965	2.1671	2.5198	3.0831	1.0997	1.7669		2.1751	2.5270	3.0832	2.8017	2.5723	3.1197	4.2401	4.4624	4.8009	4.9203
C9	4.2453	5.0466	2.5566	2.8235	2.8235	1.5462	2.1751	2.1751		1.1017	1.1017	1.5452	2.1719	2.1719	2.5732	2.8379	2.8379	3.5286
H10	4.5558	5.1858	2.7851	2.6046	3.1525	2.1779	3.0832	2.5270	1.1017		1.7661	2.1726	2.5221	3.0782	2.7970	2.6146	3.1575	3.8052
H11	4.5558	5.1858	2.7851	3.1525	2.6046	2.1779	2.5270	3.0832	1.1017	1.7661		2.1726	3.0782	2.5221	2.7970	3.1575	2.6146	3.8052
C12	5.3854	6.3725	3.9391	4.2600	4.2600	2.5734	2.8017	2.8017	1.5452	2.1726	2.1726		1.1008	1.1008	1.5430	2.1919	2.1919	2.1950
H13	5.4596	6.5361	4.2232	4.4412	4.7826	2.7948	3.1197	2.5723	2.1719	2.5221	3.0782	1.1008		1.7633	2.1739	2.5373	3.0930	2.5173
H14	5.4596	6.5361	4.2232	4.7826	4.4412	2.7948	2.5723	3.1197	2.1719	3.0782	2.5221	1.1008	1.7633		2.1739	3.0930	2.5373	2.5173
C15	6.7597	7.6192	5.1298	5.2901	5.2901	3.9532	4.2401	4.2401	2.5732	2.7970	2.7970	1.5430	2.1739	2.1739		1.0987	1.0987	1.0979
H16	6.9967	7.7529	5.2882	5.2190	5.5143	4.2759	4.8009	4.4624	2.8379	2.6146	3.1575	2.1919	2.5373	3.0930	1.0987		1.7744	1.7750
H17	6.9967	7.7529	5.2882	5.5143	5.2190	4.2759	4.4624	4.8009	2.8379	3.1575	2.6146	2.1919	3.0930	2.5373	1.0987	1.7744		1.7750
H18	7.5786	8.5304	6.0616	6.2684	6.2684	4.7626	4.9203	4.9203	3.5286	3.8052	3.8052	2.1950	2.5173	2.5173	1.0979	1.7750	1.7750

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	108.136	S1	C3	H5	108.136
S1	C3	C6	109.137	H2	S1	C3	97.092
C3	C6	H7	109.452	C3	C6	H8	109.452
C3	C6	C9	112.050	H4	C3	H5	109.326
H4	C3	C6	111.007	H5	C3	C6	111.007
C6	C9	H10	109.521	C6	C9	H11	109.521
C6	C9	C12	112.696	H7	C6	H8	106.910
H7	C6	C9	109.421	H8	C6	C9	109.421
C9	C12	H13	109.177	C9	C12	H14	109.177
C9	C12	C15	112.869	H10	C9	H11	106.547
H10	C9	C12	109.184	H11	C9	C12	109.184
C12	C15	H16	111.023	C12	C15	H17	111.023
C12	C15	H18	111.321	H13	C12	H14	106.434
H13	C12	C15	109.489	H14	C12	C15	109.489
H16	C15	H17	107.700	H16	C15	H18	107.806
H17	C15	H18	107.806

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	S	-0.051
2	H	0.074
3	C	-0.649
4	H	0.239
5	H	0.239
6	C	-0.267
7	H	0.195
8	H	0.195
9	C	-0.302
10	H	0.169
11	H	0.169
12	C	-0.307
13	H	0.178
14	H	0.178
15	C	-0.649
16	H	0.194
17	H	0.194
18	H	0.202

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

	x	y	z	Total
	0.632	1.936	0.000	2.036
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.912	-0.789	0.000
y	-0.789	-55.366	0.000
z	0.000	0.000	-47.200

Traceless
	x	y	z
x	9.371	-0.789	0.000
y	-0.789	-10.810	0.000
z	0.000	0.000	1.439

Polar
3z²-r²	2.878
x²-y²	13.453
xy	-0.789
xz	0.000
yz	0.000

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

	x	y	z
x	10.323	-1.928	0.000
y	-1.928	12.825	0.000
z	0.000	0.000	7.298

<r²> (average value of r²) Å²

<r²>	314.723
(<r²>)^1/2	17.740

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

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ

States and conformations

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