CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-588.989822
Energy at 298.15K	-589.002181
Nuclear repulsion energy	280.645869

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3371	3119	4.30
2	A'	3238	2996	19.08
3	A'	3231	2990	0.19
4	A'	3223	2982	0.21
5	A'	3209	2969	4.45
6	A'	3189	2950	7.48
7	A'	2838	2626	36.39
8	A'	1657	1533	2.16
9	A'	1648	1525	0.10
10	A'	1636	1514	1.01
11	A'	1626	1504	0.28
12	A'	1621	1500	0.59
13	A'	1536	1421	0.35
14	A'	1490	1378	0.14
15	A'	1456	1348	5.09
16	A'	1389	1285	2.41
17	A'	1319	1220	27.72
18	A'	1183	1095	3.56
19	A'	1110	1027	1.69
20	A'	1095	1013	0.09
21	A'	1066	987	0.21
22	A'	964	892	1.27
23	A'	948	877	3.04
24	A'	828	766	0.27
25	A'	438	405	0.89
26	A'	347	321	0.17
27	A'	249	230	0.44
28	A'	118	109	0.36
29	A"	3374	3121	7.46
30	A"	3345	3095	16.09
31	A"	3333	3084	0.22
32	A"	3321	3072	0.39
33	A"	3291	3045	8.74
34	A"	1649	1525	3.24
35	A"	1395	1291	0.01
36	A"	1391	1287	0.08
37	A"	1354	1253	0.13
38	A"	1293	1196	0.10
39	A"	1141	1055	0.11
40	A"	1018	941	0.30
41	A"	887	821	0.93
42	A"	794	735	0.12
43	A"	759	702	8.54
44	A"	233	215	0.02
45	A"	176	163	8.45
46	A"	139	129	0.08
47	A"	97	90	1.22
48	A"	64	59	0.20

Unscaled Zero Point Vibrational Energy (zpe) 37537.2 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 34729.4 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 BLYP/STO-3G

A	B	C
0.45884	0.02536	0.02460

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.512	1.660	0.000
H2	-3.729	1.017	0.000
C3	-1.544	0.074	0.000
H4	-1.794	-0.538	0.897
H5	-1.794	-0.538	-0.897
C6	0.000	0.379	0.000
H7	0.256	0.986	-0.896
H8	0.256	0.986	0.896
C9	0.863	-0.939	0.000
H10	0.606	-1.546	0.896
H11	0.606	-1.546	-0.896
C12	2.409	-0.641	0.000
H13	2.665	-0.033	0.895
H14	2.665	-0.033	-0.895
C15	3.272	-1.952	0.000
H16	3.054	-2.564	0.898
H17	3.054	-2.564	-0.898
H18	4.353	-1.706	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		1.3761	1.8576	2.4795	2.4795	2.8200	2.9870	2.9870	4.2598	4.5615	4.5615	5.4328	5.5197	5.5197	6.8190	7.0451	7.0451	7.6459
H2	1.3761		2.3796	2.6392	2.6392	3.7833	4.0851	4.0851	4.9913	5.1156	5.1156	6.3584	6.5410	6.5410	7.6043	7.7229	7.7229	8.5284
C3	1.8576	2.3796		1.1142	1.1142	1.5739	2.2082	2.2082	2.6117	2.8379	2.8379	4.0177	4.3043	4.3043	5.2247	5.3771	5.3771	6.1599
H4	2.4795	2.6392	1.1142		1.7939	2.2052	3.1210	2.5546	2.8330	2.6038	3.1613	4.2993	4.4872	4.8320	5.3354	5.2547	5.5529	6.3209
H5	2.4795	2.6392	1.1142	1.7939		2.2052	2.5546	3.1210	2.8330	3.1613	2.6038	4.2993	4.8320	4.4872	5.3354	5.5529	5.2547	6.3209
C6	2.8200	3.7833	1.5739	2.2052	2.2052		1.1124	1.1124	1.5753	2.2083	2.2083	2.6163	2.8411	2.8411	4.0170	4.3355	4.3355	4.8264
H7	2.9870	4.0851	2.2082	3.1210	2.5546	1.1124		1.7920	2.2085	3.1220	2.5566	2.8436	3.1698	2.6150	4.3044	4.8635	4.5204	4.9833
H8	2.9870	4.0851	2.2082	2.5546	3.1210	1.1124	1.7920		2.2085	2.5566	3.1220	2.8436	2.6150	3.1698	4.3044	4.5204	4.8635	4.9833
C9	4.2598	4.9913	2.6117	2.8330	2.8330	1.5753	2.2085	2.2085		1.1123	1.1123	1.5748	2.2066	2.2066	2.6129	2.8722	2.8722	3.5731
H10	4.5615	5.1156	2.8379	2.6038	3.1613	2.2083	3.1220	2.5566	1.1123		1.7917	2.2075	2.5549	3.1203	2.8408	2.6509	3.2010	3.8553
H11	4.5615	5.1156	2.8379	3.1613	2.6038	2.2083	2.5566	3.1220	1.1123	1.7917		2.2075	3.1203	2.5549	2.8408	3.2010	2.6509	3.8553
C12	5.4328	6.3584	4.0177	4.2993	4.2993	2.6163	2.8436	2.8436	1.5748	2.2075	2.2075		1.1122	1.1122	1.5693	2.2186	2.2186	2.2163
H13	5.5197	6.5410	4.3043	4.4872	4.8320	2.8411	3.1698	2.6150	2.2066	2.5549	3.1203	1.1122		1.7909	2.2032	2.5614	3.1271	2.5401
H14	5.5197	6.5410	4.3043	4.8320	4.4872	2.8411	2.6150	3.1698	2.2066	3.1203	2.5549	1.1122	1.7909		2.2032	3.1271	2.5614	2.5401
C15	6.8190	7.6043	5.2247	5.3354	5.3354	4.0170	4.3044	4.3044	2.6129	2.8408	2.8408	1.5693	2.2032	2.2032		1.1087	1.1087	1.1088
H16	7.0451	7.7229	5.3771	5.2547	5.5529	4.3355	4.8635	4.5204	2.8722	2.6509	3.2010	2.2186	2.5614	3.1271	1.1087		1.7967	1.7973
H17	7.0451	7.7229	5.3771	5.5529	5.2547	4.3355	4.5204	4.8635	2.8722	3.2010	2.6509	2.2186	3.1271	2.5614	1.1087	1.7967		1.7973
H18	7.6459	8.5284	6.1599	6.3209	6.3209	4.8264	4.9833	4.9833	3.5731	3.8553	3.8553	2.2163	2.5401	2.5401	1.1088	1.7973	1.7973

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	110.593	S1	C3	H5	110.593
S1	C3	C6	110.259	H2	S1	C3	93.571
C3	C6	H7	109.375	C3	C6	H8	109.375
C3	C6	C9	112.063	H4	C3	H5	107.231
H4	C3	C6	109.046	H5	C3	C6	109.046
C6	C9	H10	109.290	C6	C9	H11	109.290
C6	C9	C12	112.308	H7	C6	H8	107.309
H7	C6	C9	109.300	H8	C6	C9	109.300
C9	C12	H13	109.203	C9	C12	H14	109.203
C9	C12	C15	112.416	H10	C9	H11	107.300
H10	C9	C12	109.262	H11	C9	C12	109.262
C12	C15	H16	110.709	C12	C15	H17	110.709
C12	C15	H18	110.516	H13	C12	H14	107.248
H13	C12	C15	109.317	H14	C12	C15	109.317
H16	C15	H17	108.244	H16	C15	H18	108.287
H17	C15	H18	108.287

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.091
2	H	-0.030
3	C	-0.207
4	H	0.066
5	H	0.066
6	C	-0.129
7	H	0.068
8	H	0.068
9	C	-0.126
10	H	0.064
11	H	0.064
12	C	-0.125
13	H	0.066
14	H	0.066
15	C	-0.212
16	H	0.069
17	H	0.069
18	H	0.070

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

	x	y	z	Total
	-0.055	-0.837	0.000	0.839
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.573	1.837	0.000
y	1.837	-45.432	0.000
z	0.000	0.000	-43.562

Traceless
	x	y	z
x	2.924	1.837	0.000
y	1.837	-2.865	0.000
z	0.000	0.000	-0.059

Polar
3z²-r²	-0.118
x²-y²	3.859
xy	1.837
xz	0.000
yz	0.000

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

	x	y	z
x	7.007	-1.008	0.000
y	-1.008	5.439	0.000
z	0.000	0.000	3.984

<r²> (average value of r²) Å²

<r²>	427.036
(<r²>)^1/2	20.665

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

using model chemistry: BLYP/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: BLYP/STO-3G

States and conformations

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