CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-595.807384
Energy at 298.15K	-595.820072
Nuclear repulsion energy	283.008655

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3016	3021	41.19
2	A'	2965	2970	42.21
3	A'	2946	2951	39.33
4	A'	2941	2946	39.28
5	A'	2931	2936	21.63
6	A'	2920	2925	8.85
7	A'	2568	2572	15.31
8	A'	1448	1450	2.24
9	A'	1438	1440	0.20
10	A'	1425	1427	0.69
11	A'	1423	1425	0.84
12	A'	1419	1421	0.07
13	A'	1364	1366	0.28
14	A'	1349	1351	0.32
15	A'	1324	1326	9.71
16	A'	1261	1263	3.10
17	A'	1193	1195	32.40
18	A'	1097	1099	1.97
19	A'	1035	1037	0.29
20	A'	1025	1027	0.67
21	A'	991	993	0.12
22	A'	880	882	0.49
23	A'	828	829	0.56
24	A'	690	692	5.46
25	A'	425	425	1.44
26	A'	336	337	0.19
27	A'	238	238	1.07
28	A'	114	114	0.82
29	A"	3018	3023	45.74
30	A"	3009	3014	53.01
31	A"	2979	2984	39.37
32	A"	2962	2967	8.22
33	A"	2942	2947	0.95
34	A"	1433	1435	4.92
35	A"	1288	1290	0.49
36	A"	1284	1286	0.19
37	A"	1240	1242	0.25
38	A"	1177	1179	0.11
39	A"	1035	1037	1.59
40	A"	932	934	0.04
41	A"	819	820	1.40
42	A"	747	748	0.15
43	A"	729	730	3.75
44	A"	252	252	0.02
45	A"	192	192	12.98
46	A"	148	149	0.79
47	A"	103	103	1.60
48	A"	66	66	1.08

Unscaled Zero Point Vibrational Energy (zpe) 33971.1 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 34025.4 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/cc-pVDZ

A	B	C
0.46619	0.02588	0.02511

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.460	1.691	0.000
H2	-3.711	1.134	0.000
C3	-1.513	0.072	0.000
H4	-1.804	-0.507	0.900
H5	-1.804	-0.507	-0.900
C6	0.000	0.354	0.000
H7	0.259	0.969	-0.890
H8	0.259	0.969	0.890
C9	0.846	-0.939	0.000
H10	0.579	-1.555	0.889
H11	0.579	-1.555	-0.889
C12	2.368	-0.677	0.000
H13	2.633	-0.061	0.888
H14	2.633	-0.061	-0.888
C15	3.208	-1.970	0.000
H16	2.993	-2.591	0.895
H17	2.993	-2.591	-0.895
H18	4.295	-1.747	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		1.3698	1.8756	2.4638	2.4638	2.7996	2.9506	2.9506	4.2242	4.5345	4.5345	5.3773	5.4582	5.4582	6.7474	6.9912	6.9912	7.5794
H2	1.3698		2.4415	2.6722	2.6722	3.7923	4.0721	4.0721	5.0064	5.1409	5.1409	6.3432	6.5162	6.5162	7.5837	7.7221	7.7221	8.5088
C3	1.8756	2.4415		1.1085	1.1085	1.5389	2.1759	2.1759	2.5661	2.7953	2.7953	3.9522	4.2415	4.2415	5.1436	5.3103	5.3103	6.0859
H4	2.4638	2.6722	1.1085		1.7991	2.1917	3.1038	2.5357	2.8310	2.6032	3.1585	4.2706	4.4584	4.8035	5.2979	5.2302	5.5295	6.2880
H5	2.4638	2.6722	1.1085	1.7991		2.1917	2.5357	3.1038	2.8310	3.1585	2.6032	4.2706	4.8035	4.4584	5.2979	5.5295	5.2302	6.2880
C6	2.7996	3.7923	1.5389	2.1917	2.1917		1.1121	1.1121	1.5454	2.1842	2.1842	2.5828	2.8092	2.8092	3.9615	4.2939	4.2939	4.7815
H7	2.9506	4.0721	2.1759	3.1038	2.5357	1.1121		1.7806	2.1854	3.1041	2.5433	2.8194	3.1397	2.5874	4.2572	4.8307	4.4888	4.9454
H8	2.9506	4.0721	2.1759	2.5357	3.1038	1.1121	1.7806		2.1854	2.5433	3.1041	2.8194	2.5874	3.1397	4.2572	4.4888	4.8307	4.9454
C9	4.2242	5.0064	2.5661	2.8310	2.8310	1.5454	2.1854	2.1854		1.1137	1.1137	1.5444	2.1800	2.1800	2.5775	2.8536	2.8536	3.5426
H10	4.5345	5.1409	2.7953	2.6032	3.1585	2.1842	3.1041	2.5433	1.1137		1.7784	2.1813	2.5388	3.0991	2.8060	2.6271	3.1756	3.8252
H11	4.5345	5.1409	2.7953	3.1585	2.6032	2.1842	2.5433	3.1041	1.1137	1.7784		2.1813	3.0991	2.5388	2.8060	3.1756	2.6271	3.8252
C12	5.3773	6.3432	3.9522	4.2706	4.2706	2.5828	2.8194	2.8194	1.5444	2.1813	2.1813		1.1129	1.1129	1.5414	2.2034	2.2034	2.2041
H13	5.4582	6.5162	4.2415	4.4584	4.8035	2.8092	3.1397	2.5874	2.1800	2.5388	3.0991	1.1129		1.7763	2.1821	2.5556	3.1161	2.5287
H14	5.4582	6.5162	4.2415	4.8035	4.4584	2.8092	2.5874	3.1397	2.1800	3.0991	2.5388	1.1129	1.7763		2.1821	3.1161	2.5556	2.5287
C15	6.7474	7.5837	5.1436	5.2979	5.2979	3.9615	4.2572	4.2572	2.5775	2.8060	2.8060	1.5414	2.1821	2.1821		1.1107	1.1107	1.1091
H16	6.9912	7.7221	5.3103	5.2302	5.5295	4.2939	4.8307	4.4888	2.8536	2.6271	3.1756	2.2034	2.5556	3.1161	1.1107		1.7897	1.7909
H17	6.9912	7.7221	5.3103	5.5295	5.2302	4.2939	4.4888	4.8307	2.8536	3.1756	2.6271	2.2034	3.1161	2.5556	1.1107	1.7897		1.7909
H18	7.5794	8.5088	6.0859	6.2880	6.2880	4.7815	4.9454	4.9454	3.5426	3.8252	3.8252	2.2041	2.5287	2.5287	1.1091	1.7909	1.7909

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	108.558	S1	C3	H5	108.558
S1	C3	C6	109.758	H2	S1	C3	96.333
C3	C6	H7	109.275	C3	C6	H8	109.275
C3	C6	C9	112.606	H4	C3	H5	108.481
H4	C3	C6	110.713	H5	C3	C6	110.713
C6	C9	H10	109.373	C6	C9	H11	109.373
C6	C9	C12	113.421	H7	C6	H8	106.369
H7	C6	C9	109.561	H8	C6	C9	109.561
C9	C12	H13	109.165	C9	C12	H14	109.165
C9	C12	C15	113.289	H10	C9	H11	105.954
H10	C9	C12	109.224	H11	C9	C12	109.224
C12	C15	H16	111.330	C12	C15	H17	111.330
C12	C15	H18	111.483	H13	C12	H14	105.887
H13	C12	C15	109.533	H14	C12	C15	109.533
H16	C15	H17	107.352	H16	C15	H18	107.568
H17	C15	H18	107.568

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	S	-0.098
2	H	0.056
3	C	-0.074
4	H	0.032
5	H	0.032
6	C	0.031
7	H	0.004
8	H	0.004
9	C	0.015
10	H	-0.010
11	H	-0.010
12	C	-0.004
13	H	-0.007
14	H	-0.007
15	C	0.024
16	H	0.005
17	H	0.005
18	H	0.000

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

	x	y	z	Total
	0.345	-1.521	0.000	1.559
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.574	3.213	0.000
y	3.213	-51.470	0.000
z	0.000	0.000	-48.717

Traceless
	x	y	z
x	4.520	3.213	0.000
y	3.213	-4.325	0.000
z	0.000	0.000	-0.195

Polar
3z²-r²	-0.390
x²-y²	5.896
xy	3.213
xz	0.000
yz	0.000

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

	x	y	z
x	14.074	-2.141	0.000
y	-2.141	11.463	0.000
z	0.000	0.000	8.854

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

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/cc-pVDZ

States and conformations

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