CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVTZ

	hartrees
Energy at 0K	-595.956975
Energy at 298.15K	-595.969674
Nuclear repulsion energy	288.938043

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 B1B95/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	2994	36.04
2	A'	3078	2946	35.29
3	A'	3052	2921	63.61
4	A'	3051	2920	17.82
5	A'	3045	2914	9.83
6	A'	3032	2902	6.33
7	A'	2726	2609	5.14
8	A'	1511	1447	9.01
9	A'	1502	1437	0.24
10	A'	1491	1427	1.58
11	A'	1486	1423	1.22
12	A'	1484	1420	0.59
13	A'	1415	1354	3.39
14	A'	1405	1345	0.03
15	A'	1371	1312	6.82
16	A'	1301	1245	6.34
17	A'	1237	1184	13.95
18	A'	1147	1097	3.11
19	A'	1088	1042	0.17
20	A'	1075	1029	0.78
21	A'	1042	998	0.18
22	A'	916	877	0.72
23	A'	871	834	1.04
24	A'	758	725	3.38
25	A'	430	411	1.02
26	A'	342	328	0.23
27	A'	242	232	0.99
28	A'	113	108	0.94
29	A"	3133	2998	26.19
30	A"	3121	2987	53.26
31	A"	3094	2961	32.61
32	A"	3079	2947	3.04
33	A"	3058	2926	0.98
34	A"	1500	1436	7.52
35	A"	1330	1273	0.40
36	A"	1326	1269	0.43
37	A"	1283	1228	0.21
38	A"	1221	1168	0.19
39	A"	1077	1030	1.86
40	A"	960	919	0.03
41	A"	838	802	1.33
42	A"	756	724	0.06
43	A"	732	701	4.56
44	A"	247	237	0.00
45	A"	152	145	1.46
46	A"	136	130	5.00
47	A"	74	71	2.31
48	A"	55	53	9.55

Unscaled Zero Point Vibrational Energy (zpe) 35254.5 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 33742.1 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 B1B95/cc-pVTZ

A	B	C
0.48160	0.02705	0.02622

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.373	1.689	0.000
H2	-3.618	1.194	0.000
C3	-1.494	0.095	0.000
H4	-1.781	-0.471	0.883
H5	-1.781	-0.471	-0.883
C6	0.000	0.352	0.000
H7	0.263	0.951	-0.874
H8	0.263	0.951	0.874
C9	0.809	-0.934	0.000
H10	0.540	-1.533	0.873
H11	0.540	-1.533	-0.873
C12	2.309	-0.694	0.000
H13	2.576	-0.094	0.872
H14	2.576	-0.094	-0.872
C15	3.113	-1.981	0.000
H16	2.888	-2.584	0.879
H17	2.888	-2.584	-0.879
H18	4.184	-1.784	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		1.3402	1.8203	2.4071	2.4071	2.7232	2.8728	2.8728	4.1233	4.4300	4.4300	5.2531	5.3313	5.3313	6.6003	6.8340	6.8340	7.4191
H2	1.3402		2.3919	2.6319	2.6319	3.7147	3.9853	3.9853	4.9119	5.0484	5.0484	6.2205	6.3859	6.3859	7.4426	7.5745	7.5745	8.3506
C3	1.8203	2.3919		1.0874	1.0874	1.5156	2.1402	2.1402	2.5220	2.7472	2.7472	3.8836	4.1658	4.1658	5.0531	5.2102	5.2102	5.9800
H4	2.4071	2.6319	1.0874		1.7663	2.1514	3.0469	2.4891	2.7751	2.5521	3.0981	4.1900	4.3725	4.7117	5.1974	5.1246	5.4190	6.1707
H5	2.4071	2.6319	1.0874	1.7663		2.1514	2.4891	3.0469	2.7751	3.0981	2.5521	4.1900	4.7117	4.3725	5.1974	5.4190	5.1246	6.1707
C6	2.7232	3.7147	1.5156	2.1514	2.1514		1.0913	1.0913	1.5195	2.1467	2.1467	2.5350	2.7556	2.7556	3.8907	4.2113	4.2113	4.6974
H7	2.8728	3.9853	2.1402	3.0469	2.4891	1.0913		1.7481	2.1482	3.0494	2.4991	2.7671	3.0807	2.5380	4.1816	4.7392	4.4032	4.8596
H8	2.8728	3.9853	2.1402	2.4891	3.0469	1.0913	1.7481		2.1482	2.4991	3.0494	2.7671	2.5380	3.0807	4.1816	4.4032	4.7392	4.8596
C9	4.1233	4.9119	2.5220	2.7751	2.7751	1.5195	2.1482	2.1482		1.0927	1.0927	1.5191	2.1416	2.1416	2.5311	2.7959	2.7959	3.4799
H10	4.4300	5.0484	2.7472	2.5521	3.0981	2.1467	3.0494	2.4991	1.0927		1.7467	2.1440	2.4929	3.0432	2.7544	2.5726	3.1125	3.7553
H11	4.4300	5.0484	2.7472	3.0981	2.5521	2.1467	2.4991	3.0494	1.0927	1.7467		2.1440	3.0432	2.4929	2.7544	3.1125	2.5726	3.7553
C12	5.2531	6.2205	3.8836	4.1900	4.1900	2.5350	2.7671	2.7671	1.5191	2.1440	2.1440		1.0916	1.0916	1.5177	2.1634	2.1634	2.1684
H13	5.3313	6.3859	4.1658	4.3725	4.7117	2.7556	3.0807	2.5380	2.1416	2.4929	3.0432	1.0916		1.7442	2.1471	2.5097	3.0601	2.4903
H14	5.3313	6.3859	4.1658	4.7117	4.3725	2.7556	2.5380	3.0807	2.1416	3.0432	2.4929	1.0916	1.7442		2.1471	3.0601	2.5097	2.4903
C15	6.6003	7.4426	5.0531	5.1974	5.1974	3.8907	4.1816	4.1816	2.5311	2.7544	2.7544	1.5177	2.1471	2.1471		1.0895	1.0895	1.0882
H16	6.8340	7.5745	5.2102	5.1246	5.4190	4.2113	4.7392	4.4032	2.7959	2.5726	3.1125	2.1634	2.5097	3.0601	1.0895		1.7574	1.7584
H17	6.8340	7.5745	5.2102	5.4190	5.1246	4.2113	4.4032	4.7392	2.7959	3.1125	2.5726	2.1634	3.0601	2.5097	1.0895	1.7574		1.7584
H18	7.4191	8.3506	5.9800	6.1707	6.1707	4.6974	4.8596	4.8596	3.4799	3.7553	3.7553	2.1684	2.4903	2.4903	1.0882	1.7584	1.7584

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	109.149	S1	C3	H5	109.149
S1	C3	C6	109.096	H2	S1	C3	97.201
C3	C6	H7	109.281	C3	C6	H8	109.281
C3	C6	C9	112.390	H4	C3	H5	108.620
H4	C3	C6	110.400	H5	C3	C6	110.400
C6	C9	H10	109.441	C6	C9	H11	109.441
C6	C9	C12	113.077	H7	C6	H8	106.434
H7	C6	C9	109.638	H8	C6	C9	109.638
C9	C12	H13	109.144	C9	C12	H14	109.144
C9	C12	C15	112.916	H10	C9	H11	106.119
H10	C9	C12	109.262	H11	C9	C12	109.262
C12	C15	H16	111.088	C12	C15	H17	111.088
C12	C15	H18	111.570	H13	C12	H14	106.061
H13	C12	C15	109.672	H14	C12	C15	109.672
H16	C15	H17	107.516	H16	C15	H18	107.696
H17	C15	H18	107.696

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	-0.198
2	H	0.109
3	C	-0.213
4	H	0.132
5	H	0.132
6	C	-0.229
7	H	0.129
8	H	0.129
9	C	-0.214
10	H	0.112
11	H	0.112
12	C	-0.207
13	H	0.113
14	H	0.113
15	C	-0.365
16	H	0.112
17	H	0.112
18	H	0.120

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

	x	y	z	Total
	0.385	-1.629	0.000	1.673
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.331	3.390	0.000
y	3.390	-51.546	0.000
z	0.000	0.000	-48.143

Traceless
	x	y	z
x	4.514	3.390	0.000
y	3.390	-4.810	0.000
z	0.000	0.000	0.296

Polar
3z²-r²	0.592
x²-y²	6.216
xy	3.390
xz	0.000
yz	0.000

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

	x	y	z
x	14.162	-2.175	0.000
y	-2.175	12.095	0.000
z	0.000	0.000	9.510

<r²> (average value of r²) Å²

<r²>	406.035
(<r²>)^1/2	20.150

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

using model chemistry: B1B95/cc-pVTZ

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: B1B95/cc-pVTZ

States and conformations

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