CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-595.954990
Energy at 298.15K	-595.967838
Nuclear repulsion energy	287.179640

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3006	36.42
2	A'	3080	2951	35.71
3	A'	3055	2928	45.22
4	A'	3051	2924	34.45
5	A'	3047	2920	13.43
6	A'	3034	2908	7.86
7	A'	2711	2598	4.38
8	A'	1491	1429	9.39
9	A'	1481	1419	0.17
10	A'	1471	1410	1.75
11	A'	1470	1408	1.11
12	A'	1465	1404	0.97
13	A'	1405	1347	0.38
14	A'	1401	1342	4.22
15	A'	1364	1307	7.20
16	A'	1294	1240	7.69
17	A'	1228	1176	13.05
18	A'	1145	1097	2.63
19	A'	1094	1049	0.24
20	A'	1081	1036	0.89
21	A'	1047	1003	0.14
22	A'	917	879	0.69
23	A'	866	830	1.02
24	A'	754	723	4.53
25	A'	439	421	1.18
26	A'	349	335	0.25
27	A'	249	238	1.02
28	A'	117	112	1.00
29	A"	3143	3012	21.63
30	A"	3130	2999	53.97
31	A"	3103	2974	33.04
32	A"	3088	2959	4.76
33	A"	3066	2938	1.32
34	A"	1479	1418	7.56
35	A"	1323	1268	0.67
36	A"	1320	1265	0.09
37	A"	1276	1223	0.18
38	A"	1211	1161	0.16
39	A"	1072	1028	1.64
40	A"	958	918	0.04
41	A"	837	802	1.38
42	A"	753	722	0.05
43	A"	728	698	4.23
44	A"	246	235	0.02
45	A"	189	181	13.05
46	A"	143	137	1.20
47	A"	96	92	1.76
48	A"	64	61	1.80

Unscaled Zero Point Vibrational Energy (zpe) 35233.4 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 33764.2 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.47727	0.02672	0.02591

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.406	1.676	0.000
H2	-3.656	1.158	0.000
C3	-1.497	0.082	0.000
H4	-1.782	-0.489	0.891
H5	-1.782	-0.489	-0.891
C6	0.000	0.353	0.000
H7	0.260	0.958	-0.881
H8	0.260	0.958	0.881
C9	0.823	-0.931	0.000
H10	0.557	-1.537	0.880
H11	0.557	-1.537	-0.880
C12	2.327	-0.679	0.000
H13	2.591	-0.072	0.879
H14	2.591	-0.072	-0.879
C15	3.150	-1.961	0.000
H16	2.932	-2.572	0.886
H17	2.932	-2.572	-0.886
H18	4.225	-1.745	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		1.3531	1.8354	2.4236	2.4236	2.7459	2.8984	2.8984	4.1506	4.4588	4.4588	5.2868	5.3669	5.3669	6.6404	6.8796	6.8796	7.4623
H2	1.3531		2.4127	2.6499	2.6499	3.7438	4.0190	4.0190	4.9427	5.0784	5.0784	6.2589	6.4278	6.4278	7.4865	7.6225	7.6225	8.3995
C3	1.8354	2.4127		1.0963	1.0963	1.5213	2.1517	2.1517	2.5315	2.7593	2.7593	3.8988	4.1844	4.1844	5.0756	5.2385	5.2385	6.0069
H4	2.4236	2.6499	1.0963		1.7825	2.1633	3.0667	2.5025	2.7885	2.5627	3.1153	4.2087	4.3930	4.7363	5.2229	5.1533	5.4513	6.2016
H5	2.4236	2.6499	1.0963	1.7825		2.1633	2.5025	3.0667	2.7885	3.1153	2.5627	4.2087	4.7363	4.3930	5.2229	5.4513	5.1533	6.2016
C6	2.7459	3.7438	1.5213	2.1633	2.1633		1.0998	1.0998	1.5256	2.1586	2.1586	2.5456	2.7691	2.7691	3.9083	4.2354	4.2354	4.7179
H7	2.8984	4.0190	2.1517	3.0667	2.5025	1.0998		1.7628	2.1593	3.0687	2.5128	2.7801	3.0976	2.5488	4.2007	4.7670	4.4271	4.8796
H8	2.8984	4.0190	2.1517	2.5025	3.0667	1.0998	1.7628		2.1593	2.5128	3.0687	2.7801	2.5488	3.0976	4.2007	4.4271	4.7670	4.8796
C9	4.1506	4.9427	2.5315	2.7885	2.7885	1.5256	2.1593	2.1593		1.1014	1.1014	1.5250	2.1535	2.1535	2.5441	2.8151	2.8151	3.4984
H10	4.4588	5.0784	2.7593	2.5627	3.1153	2.1586	3.0687	2.5128	1.1014		1.7602	2.1554	2.5074	3.0629	2.7707	2.5907	3.1356	3.7785
H11	4.4588	5.0784	2.7593	3.1153	2.5627	2.1586	2.5128	3.0687	1.1014	1.7602		2.1554	3.0629	2.5074	2.7707	3.1356	2.5907	3.7785
C12	5.2868	6.2589	3.8988	4.2087	4.2087	2.5456	2.7801	2.7801	1.5250	2.1554	2.1554		1.1004	1.1004	1.5231	2.1762	2.1762	2.1775
H13	5.3669	6.4278	4.1844	4.3930	4.7363	2.7691	3.0976	2.5488	2.1535	2.5074	3.0629	1.1004		1.7580	2.1569	2.5232	3.0794	2.4988
H14	5.3669	6.4278	4.1844	4.7363	4.3930	2.7691	2.5488	3.0976	2.1535	3.0629	2.5074	1.1004	1.7580		2.1569	3.0794	2.5232	2.4988
C15	6.6404	7.4865	5.0756	5.2229	5.2229	3.9083	4.2007	4.2007	2.5441	2.7707	2.7707	1.5231	2.1569	2.1569		1.0985	1.0985	1.0971
H16	6.8796	7.6225	5.2385	5.1533	5.4513	4.2354	4.7670	4.4271	2.8151	2.5907	3.1356	2.1762	2.5232	3.0794	1.0985		1.7726	1.7726
H17	6.8796	7.6225	5.2385	5.4513	5.1533	4.2354	4.4271	4.7670	2.8151	3.1356	2.5907	2.1762	3.0794	2.5232	1.0985	1.7726		1.7726
H18	7.4623	8.3995	6.0069	6.2016	6.2016	4.7179	4.8796	4.8796	3.4984	3.7785	3.7785	2.1775	2.4988	2.4988	1.0971	1.7726	1.7726

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	108.894	S1	C3	H5	108.894
S1	C3	C6	109.420	H2	S1	C3	97.190
C3	C6	H7	109.293	C3	C6	H8	109.293
C3	C6	C9	112.371	H4	C3	H5	108.772
H4	C3	C6	110.412	H5	C3	C6	110.412
C6	C9	H10	109.448	C6	C9	H11	109.448
C6	C9	C12	113.122	H7	C6	H8	106.528
H7	C6	C9	109.592	H8	C6	C9	109.592
C9	C12	H13	109.154	C9	C12	H14	109.154
C9	C12	C15	113.159	H10	C9	H11	106.087
H10	C9	C12	109.247	H11	C9	C12	109.247
C12	C15	H16	111.183	C12	C15	H17	111.183
C12	C15	H18	111.370	H13	C12	H14	106.037
H13	C12	C15	109.544	H14	C12	C15	109.544
H16	C15	H17	107.576	H16	C15	H18	107.672
H17	C15	H18	107.672

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	0.200
2	H	0.089
3	C	0.268
4	H	-0.244
5	H	-0.244
6	C	0.631
7	H	-0.299
8	H	-0.299
9	C	0.445
10	H	-0.350
11	H	-0.350
12	C	0.650
13	H	-0.282
14	H	-0.282
15	C	0.445
16	H	-0.125
17	H	-0.125
18	H	-0.127

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

	x	y	z	Total
	0.473	-1.703	0.000	1.767
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.800	3.695	0.000
y	3.695	-52.010	0.000
z	0.000	0.000	-48.574

Traceless
	x	y	z
x	4.492	3.695	0.000
y	3.695	-4.823	0.000
z	0.000	0.000	0.331

Polar
3z²-r²	0.661
x²-y²	6.210
xy	3.695
xz	0.000
yz	0.000

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

	x	y	z
x	15.045	-2.233	0.000
y	-2.233	12.957	0.000
z	0.000	0.000	10.792

<r²> (average value of r²) Å²

<r²>	410.839
(<r²>)^1/2	20.269

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

using model chemistry: mPW1PW91/aug-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: mPW1PW91/aug-cc-pVDZ

States and conformations

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