CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-206.145091
Energy at 298.15K	-206.158237
Nuclear repulsion energy	220.281108

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	2945	84.34
2	A'	3268	2941	47.69
3	A'	3217	2895	44.03
4	A'	3198	2878	15.02
5	A'	3190	2871	97.54
6	A'	3184	2865	24.65
7	A'	2707	2436	41.00
8	A'	1663	1496	12.54
9	A'	1653	1487	0.81
10	A'	1647	1482	1.25
11	A'	1645	1480	1.74
12	A'	1637	1473	3.73
13	A'	1566	1410	6.36
14	A'	1542	1388	0.04
15	A'	1519	1367	10.73
16	A'	1458	1312	22.16
17	A'	1399	1259	12.66
18	A'	1239	1115	8.15
19	A'	1157	1041	0.11
20	A'	1147	1032	0.46
21	A'	1100	990	0.63
22	A'	979	881	0.95
23	A'	915	823	5.57
24	A'	747	673	11.63
25	A'	470	423	2.96
26	A'	369	332	0.38
27	A'	263	237	2.47
28	A'	123	111	1.63
29	A"	3339	3004	47.29
30	A"	3277	2949	187.55
31	A"	3268	2941	0.00
32	A"	3240	2916	13.98
33	A"	3220	2898	1.71
34	A"	1647	1482	9.89
35	A"	1454	1308	0.99
36	A"	1449	1304	0.45
37	A"	1411	1270	0.20
38	A"	1350	1215	0.03
39	A"	1198	1078	0.98
40	A"	1062	956	0.00
41	A"	930	837	1.64
42	A"	840	756	0.34
43	A"	806	725	5.81
44	A"	252	227	0.05
45	A"	183	164	27.45
46	A"	146	132	3.17
47	A"	105	95	5.41
48	A"	66	59	2.62

Unscaled Zero Point Vibrational Energy (zpe) 37756.1 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 33976.7 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 HF/LANL2DZ

A	B	C
0.47500	0.02613	0.02534

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	1.593	-3.224	0.000
H2	2.933	-3.408	0.000
C3	1.555	-1.336	0.000
H4	2.075	-0.991	0.880
H5	2.075	-0.991	-0.880
C6	0.099	-0.858	0.000
H7	-0.410	-1.254	-0.872
H8	-0.410	-1.254	0.872
C9	0.000	0.678	0.000
H10	0.514	1.075	0.872
H11	0.514	1.075	-0.872
C12	-1.455	1.177	0.000
H13	-1.970	0.780	0.871
H14	-1.970	0.780	-0.871
C15	-1.558	2.711	0.000
H16	-1.078	3.133	0.877
H17	-1.078	3.133	-0.877
H18	-2.594	3.034	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		1.3529	1.8877	2.4479	2.4479	2.7977	2.9415	2.9415	4.2144	4.5173	4.5173	5.3531	5.4301	5.4301	6.7187	6.9507	6.9507	7.5286
H2	1.3529		2.4883	2.7116	2.7116	3.8122	4.0717	4.0717	5.0299	5.1684	5.1684	6.3466	6.5072	6.5072	7.5898	7.7230	7.7230	8.4876
C3	1.8877	2.4883		1.0794	1.0794	1.5319	2.1514	2.1514	2.5446	2.7676	2.7676	3.9212	4.2028	4.2028	5.1054	5.2608	5.2608	6.0253
H4	2.4479	2.7116	1.0794		1.7604	2.1671	3.0525	2.4995	2.8048	2.5897	3.1268	4.2354	4.4162	4.7507	5.2607	5.1914	5.4808	6.2265
H5	2.4479	2.7116	1.0794	1.7604		2.1671	2.4995	3.0525	2.8048	3.1268	2.5897	4.2354	4.7507	4.4162	5.2607	5.4808	5.1914	6.2265
C6	2.7977	3.8122	1.5319	2.1671	2.1671		1.0851	1.0851	1.5393	2.1611	2.1611	2.5607	2.7795	2.7795	3.9345	4.2526	4.2526	4.7325
H7	2.9415	4.0717	2.1514	3.0525	2.4995	1.0851		1.7441	2.1594	3.0535	2.5064	2.7861	3.1001	2.5636	4.2185	4.7702	4.4378	4.8900
H8	2.9415	4.0717	2.1514	2.4995	3.0525	1.0851	1.7441		2.1594	2.5064	3.0535	2.7861	2.5636	3.1001	4.2185	4.4378	4.7702	4.8900
C9	4.2144	5.0299	2.5446	2.8048	2.8048	1.5393	2.1594	2.1594		1.0875	1.0875	1.5384	2.1566	2.1566	2.5608	2.8211	2.8211	3.5036
H10	4.5173	5.1684	2.7676	2.5897	3.1268	2.1611	3.0535	2.5064	1.0875		1.7442	2.1564	2.5019	3.0492	2.7799	2.6018	3.1353	3.7755
H11	4.5173	5.1684	2.7676	3.1268	2.5897	2.1611	2.5064	3.0535	1.0875	1.7442		2.1564	3.0492	2.5019	2.7799	3.1353	2.6018	3.7755
C12	5.3531	6.3466	3.9212	4.2354	4.2354	2.5607	2.7861	2.7861	1.5384	2.1564	2.1564		1.0867	1.0867	1.5371	2.1770	2.1770	2.1779
H13	5.4301	6.5072	4.2028	4.4162	4.7507	2.7795	3.1001	2.5636	2.1566	2.5019	3.0492	1.0867		1.7420	2.1573	2.5163	3.0641	2.4948
H14	5.4301	6.5072	4.2028	4.7507	4.4162	2.7795	2.5636	3.1001	2.1566	3.0492	2.5019	1.0867	1.7420		2.1573	3.0641	2.5163	2.4948
C15	6.7187	7.5898	5.1054	5.2607	5.2607	3.9345	4.2185	4.2185	2.5608	2.7799	2.7799	1.5371	2.1573	2.1573		1.0858	1.0858	1.0850
H16	6.9507	7.7230	5.2608	5.1914	5.4808	4.2526	4.7702	4.4378	2.8211	2.6018	3.1353	2.1770	2.5163	3.0641	1.0858		1.7547	1.7542
H17	6.9507	7.7230	5.2608	5.4808	5.1914	4.2526	4.4378	4.7702	2.8211	3.1353	2.6018	2.1770	3.0641	2.5163	1.0858	1.7547		1.7542
H18	7.5286	8.4876	6.0253	6.2265	6.2265	4.7325	4.8900	4.8900	3.5036	3.7755	3.7755	2.1779	2.4948	2.4948	1.0850	1.7542	1.7542

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	108.070	S1	C3	H5	108.070
S1	C3	C6	109.360	H2	S1	C3	98.988
C3	C6	H7	109.407	C3	C6	H8	109.407
C3	C6	C9	111.898	H4	C3	H5	109.268
H4	C3	C6	110.991	H5	C3	C6	110.991
C6	C9	H10	109.510	C6	C9	H11	109.510
C6	C9	C12	112.611	H7	C6	H8	106.967
H7	C6	C9	109.518	H8	C6	C9	109.518
C9	C12	H13	109.266	C9	C12	H14	109.266
C9	C12	C15	112.739	H10	C9	H11	106.628
H10	C9	C12	109.201	H11	C9	C12	109.201
C12	C15	H16	111.035	C12	C15	H17	111.035
C12	C15	H18	111.151	H13	C12	H14	106.550
H13	C12	C15	109.414	H14	C12	C15	109.414
H16	C15	H17	107.813	H16	C15	H18	107.827
H17	C15	H18	107.827

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	S	-0.034
2	H	0.057
3	C	-0.602
4	H	0.214
5	H	0.214
6	C	-0.219
7	H	0.172
8	H	0.172
9	C	-0.259
10	H	0.146
11	H	0.146
12	C	-0.261
13	H	0.153
14	H	0.153
15	C	-0.563
16	H	0.165
17	H	0.165
18	H	0.179

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

	x	y	z	Total
	0.720	2.156	0.000	2.273
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.742	-0.851	0.000
y	-0.851	-57.827	0.000
z	0.000	0.000	-48.120

Traceless
	x	y	z
x	10.232	-0.851	0.000
y	-0.851	-12.396	0.000
z	0.000	0.000	2.164

Polar
3z²-r²	4.328
x²-y²	15.085
xy	-0.851
xz	0.000
yz	0.000

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

	x	y	z
x	9.853	-1.714	0.000
y	-1.714	12.231	0.000
z	0.000	0.000	7.123

<r²> (average value of r²) Å²

<r²>	312.278
(<r²>)^1/2	17.671

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

using model chemistry: HF/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: HF/LANL2DZ

States and conformations

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