CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-595.939515
Energy at 298.15K	-595.952155
HF Energy	-595.939515
Nuclear repulsion energy	286.395710

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3043	2996	44.39
2	A'	2998	2952	43.11
3	A'	2973	2928	63.78
4	A'	2971	2926	25.08
5	A'	2962	2917	18.69
6	A'	2951	2906	6.08
7	A'	2632	2591	6.61
8	A'	1483	1460	7.04
9	A'	1473	1451	0.18
10	A'	1462	1439	1.14
11	A'	1457	1434	1.28
12	A'	1453	1431	0.51
13	A'	1389	1368	1.46
14	A'	1369	1348	0.31
15	A'	1348	1327	7.70
16	A'	1285	1266	4.66
17	A'	1220	1202	21.71
18	A'	1114	1097	2.42
19	A'	1045	1029	0.27
20	A'	1036	1020	1.13
21	A'	1002	987	0.17
22	A'	890	876	0.47
23	A'	840	827	0.47
24	A'	710	699	5.47
25	A'	433	426	1.33
26	A'	343	337	0.22
27	A'	243	239	0.99
28	A'	114	112	0.95
29	A"	3050	3003	31.41
30	A"	3037	2991	62.50
31	A"	3011	2965	34.23
32	A"	2994	2948	5.54
33	A"	2973	2928	0.80
34	A"	1473	1451	6.51
35	A"	1313	1293	0.31
36	A"	1308	1288	0.46
37	A"	1263	1243	0.12
38	A"	1198	1180	0.24
39	A"	1060	1044	1.66
40	A"	950	935	0.10
41	A"	830	817	1.38
42	A"	747	735	0.10
43	A"	720	709	3.91
44	A"	243	239	0.00
45	A"	159	156	7.71
46	A"	137	134	2.52
47	A"	83	81	2.18
48	A"	55	54	2.56

Unscaled Zero Point Vibrational Energy (zpe) 34419.8 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 33893.2 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 B97D3/aug-cc-pVTZ

A	B	C
0.47632	0.02651	0.02571

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.429	1.668	0.000
H2	-3.667	1.134	0.000
C3	-1.500	0.073	0.000
H4	-1.781	-0.499	0.889
H5	-1.781	-0.499	-0.889
C6	0.000	0.358	0.000
H7	0.256	0.962	-0.880
H8	0.256	0.962	0.880
C9	0.833	-0.927	0.000
H10	0.571	-1.533	0.879
H11	0.571	-1.533	-0.879
C12	2.342	-0.666	0.000
H13	2.603	-0.060	0.878
H14	2.603	-0.060	-0.878
C15	3.171	-1.953	0.000
H16	2.951	-2.562	0.884
H17	2.951	-2.562	-0.884
H18	4.244	-1.738	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		1.3484	1.8452	2.4295	2.4295	2.7593	2.9112	2.9112	4.1682	4.4733	4.4733	5.3112	5.3914	5.3914	6.6676	6.9002	6.9002	7.4916
H2	1.3484		2.4132	2.6486	2.6486	3.7485	4.0237	4.0237	4.9503	5.0839	5.0839	6.2735	6.4425	6.4425	7.5023	7.6320	7.6320	8.4167
C3	1.8452	2.4132		1.0936	1.0936	1.5264	2.1551	2.1551	2.5386	2.7637	2.7637	3.9126	4.1972	4.1972	5.0908	5.2476	5.2476	6.0228
H4	2.4295	2.6486	1.0936		1.7770	2.1667	3.0672	2.5063	2.7942	2.5689	3.1180	4.2212	4.4053	4.7462	5.2365	5.1622	5.4582	6.2151
H5	2.4295	2.6486	1.0936	1.7770		2.1667	2.5063	3.0672	2.7942	3.1180	2.5689	4.2212	4.7462	4.4053	5.2365	5.4582	5.1622	6.2151
C6	2.7593	3.7485	1.5264	2.1667	2.1667		1.0974	1.0974	1.5315	2.1613	2.1613	2.5564	2.7782	2.7782	3.9231	4.2445	4.2445	4.7335
H7	2.9112	4.0237	2.1551	3.0672	2.5063	1.0974		1.7591	2.1627	3.0684	2.5147	2.7894	3.1051	2.5600	4.2152	4.7747	4.4370	4.8964
H8	2.9112	4.0237	2.1551	2.5063	3.0672	1.0974	1.7591		2.1627	2.5147	3.0684	2.7894	2.5600	3.1051	4.2152	4.4370	4.7747	4.8964
C9	4.1682	4.9503	2.5386	2.7942	2.7942	1.5315	2.1627	2.1627		1.0989	1.0989	1.5313	2.1568	2.1568	2.5523	2.8177	2.8177	3.5059
H10	4.4733	5.0839	2.7637	2.5689	3.1180	2.1613	3.0684	2.5147	1.0989		1.7574	2.1589	2.5092	3.0629	2.7762	2.5934	3.1359	3.7826
H11	4.4733	5.0839	2.7637	3.1180	2.5689	2.1613	2.5147	3.0684	1.0989	1.7574		2.1589	3.0629	2.5092	2.7762	3.1359	2.5934	3.7826
C12	5.3112	6.2735	3.9126	4.2212	4.2212	2.5564	2.7894	2.7894	1.5313	2.1589	2.1589		1.0981	1.0981	1.5299	2.1786	2.1786	2.1830
H13	5.3914	6.4425	4.1972	4.4053	4.7462	2.7782	3.1051	2.5600	2.1568	2.5092	3.0629	1.0981		1.7555	2.1622	2.5262	3.0800	2.5062
H14	5.3914	6.4425	4.1972	4.7462	4.4053	2.7782	2.5600	3.1051	2.1568	3.0629	2.5092	1.0981	1.7555		2.1622	3.0800	2.5262	2.5062
C15	6.6676	7.5023	5.0908	5.2365	5.2365	3.9231	4.2152	4.2152	2.5523	2.7762	2.7762	1.5299	2.1622	2.1622		1.0962	1.0962	1.0949
H16	6.9002	7.6320	5.2476	5.1622	5.4582	4.2445	4.7747	4.4370	2.8177	2.5934	3.1359	2.1786	2.5262	3.0800	1.0962		1.7686	1.7701
H17	6.9002	7.6320	5.2476	5.4582	5.1622	4.2445	4.4370	4.7747	2.8177	3.1359	2.5934	2.1786	3.0800	2.5262	1.0962	1.7686		1.7701
H18	7.4916	8.4167	6.0228	6.2151	6.2151	4.7335	4.8964	4.8964	3.5059	3.7826	3.7826	2.1830	2.5062	2.5062	1.0949	1.7701	1.7701

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	108.823	S1	C3	H5	108.823
S1	C3	C6	109.490	H2	S1	C3	96.936
C3	C6	H7	109.351	C3	C6	H8	109.351
C3	C6	C9	112.237	H4	C3	H5	108.676
H4	C3	C6	110.494	H5	C3	C6	110.494
C6	C9	H10	109.401	C6	C9	H11	109.401
C6	C9	C12	113.168	H7	C6	H8	106.540
H7	C6	C9	109.599	H8	C6	C9	109.599
C9	C12	H13	109.117	C9	C12	H14	109.117
C9	C12	C15	112.974	H10	C9	H11	106.178
H10	C9	C12	109.227	H11	C9	C12	109.227
C12	C15	H16	111.038	C12	C15	H17	111.038
C12	C15	H18	111.469	H13	C12	H14	106.137
H13	C12	C15	109.632	H14	C12	C15	109.632
H16	C15	H17	107.560	H16	C15	H18	107.781
H17	C15	H18	107.781

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	-0.304
2	H	-0.008
3	C	-0.261
4	H	0.129
5	H	0.129
6	C	-0.069
7	H	0.140
8	H	0.140
9	C	0.045
10	H	0.124
11	H	0.124
12	C	-0.109
13	H	0.083
14	H	0.083
15	C	-0.615
16	H	0.139
17	H	0.139
18	H	0.090

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

	x	y	z	Total
	0.543	-1.640	0.000	1.728
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.554	3.739	0.000
y	3.739	-52.059	0.000
z	0.000	0.000	-48.782

Traceless
	x	y	z
x	3.866	3.739	0.000
y	3.739	-4.391	0.000
z	0.000	0.000	0.524

Polar
3z²-r²	1.049
x²-y²	5.505
xy	3.739
xz	0.000
yz	0.000

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

	x	y	z
x	15.802	-2.378	0.000
y	-2.378	13.470	0.000
z	0.000	0.000	11.288

<r²> (average value of r²) Å²

<r²>	413.764
(<r²>)^1/2	20.341

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

using model chemistry: B97D3/aug-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: B97D3/aug-cc-pVTZ

States and conformations

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