CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-595.969630
Energy at 298.15K	-595.982510
Nuclear repulsion energy	287.759979

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	2985	44.56
2	A'	3078	2938	46.16
3	A'	3054	2914	44.27
4	A'	3052	2913	33.70
5	A'	3044	2905	22.06
6	A'	3031	2893	7.98
7	A'	2669	2547	15.50
8	A'	1529	1459	12.05
9	A'	1521	1451	0.82
10	A'	1508	1439	1.74
11	A'	1503	1435	1.38
12	A'	1500	1432	0.37
13	A'	1433	1368	6.08
14	A'	1425	1360	0.15
15	A'	1392	1328	11.48
16	A'	1326	1265	16.89
17	A'	1263	1205	15.31
18	A'	1155	1102	4.85
19	A'	1093	1043	0.19
20	A'	1083	1034	1.07
21	A'	1049	1001	0.45
22	A'	923	881	0.75
23	A'	878	838	2.15
24	A'	757	723	3.78
25	A'	441	421	1.19
26	A'	351	335	0.36
27	A'	249	238	1.13
28	A'	117	112	1.18
29	A"	3135	2992	38.80
30	A"	3122	2979	65.55
31	A"	3096	2955	31.54
32	A"	3079	2938	7.59
33	A"	3057	2918	1.38
34	A"	1523	1453	9.93
35	A"	1353	1292	0.34
36	A"	1352	1291	0.83
37	A"	1304	1244	0.57
38	A"	1234	1177	0.44
39	A"	1102	1051	4.52
40	A"	978	933	0.39
41	A"	852	813	3.02
42	A"	766	731	0.56
43	A"	738	704	5.56
44	A"	252	241	0.05
45	A"	184	176	19.20
46	A"	148	141	2.38
47	A"	98	93	3.47
48	A"	66	63	2.50

Unscaled Zero Point Vibrational Energy (zpe) 35494.2 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 33875.6 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 mPW1PW91/6-311G*

A	B	C
0.47967	0.02680	0.02599

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.400	1.677	0.000
H2	-3.643	1.155	0.000
C3	-1.496	0.087	0.000
H4	-1.778	-0.485	0.886
H5	-1.778	-0.485	-0.886
C6	0.000	0.355	0.000
H7	0.260	0.958	-0.877
H8	0.260	0.958	0.877
C9	0.820	-0.930	0.000
H10	0.554	-1.534	0.876
H11	0.554	-1.534	-0.876
C12	2.324	-0.681	0.000
H13	2.590	-0.076	0.874
H14	2.590	-0.076	-0.874
C15	3.140	-1.965	0.000
H16	2.923	-2.575	0.881
H17	2.923	-2.575	-0.881
H18	4.213	-1.759	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		1.3486	1.8293	2.4173	2.4173	2.7397	2.8913	2.8913	4.1431	4.4500	4.4500	5.2796	5.3610	5.3610	6.6301	6.8692	6.8692	7.4520
H2	1.3486		2.3988	2.6368	2.6368	3.7303	4.0054	4.0054	4.9268	5.0613	5.0613	6.2436	6.4141	6.4141	7.4671	7.6032	7.6032	8.3794
C3	1.8293	2.3988		1.0914	1.0914	1.5198	2.1473	2.1473	2.5294	2.7559	2.7559	3.8962	4.1818	4.1818	5.0699	5.2331	5.2331	5.9996
H4	2.4173	2.6368	1.0914		1.7720	2.1572	3.0567	2.4972	2.7815	2.5575	3.1055	4.2016	4.3877	4.7277	5.2126	5.1451	5.4401	6.1890
H5	2.4173	2.6368	1.0914	1.7720		2.1572	2.4972	3.0567	2.7815	3.1055	2.5575	4.2016	4.7277	4.3877	5.2126	5.4401	5.1451	6.1890
C6	2.7397	3.7303	1.5198	2.1572	2.1572		1.0953	1.0953	1.5247	2.1551	2.1551	2.5445	2.7678	2.7678	3.9047	4.2316	4.2316	4.7136
H7	2.8913	4.0054	2.1473	3.0567	2.4972	1.0953		1.7536	2.1558	3.0611	2.5098	2.7778	3.0932	2.5498	4.1967	4.7608	4.4243	4.8762
H8	2.8913	4.0054	2.1473	2.4972	3.0567	1.0953	1.7536		2.1558	2.5098	3.0611	2.7778	2.5498	3.0932	4.1967	4.4243	4.7608	4.8762
C9	4.1431	4.9268	2.5294	2.7815	2.7815	1.5247	2.1558	2.1558		1.0970	1.0970	1.5241	2.1507	2.1507	2.5405	2.8113	2.8113	3.4923
H10	4.4500	5.0613	2.7559	2.5575	3.1055	2.1551	3.0611	2.5098	1.0970		1.7514	2.1516	2.5047	3.0556	2.7646	2.5877	3.1277	3.7692
H11	4.4500	5.0613	2.7559	3.1055	2.5575	2.1551	2.5098	3.0611	1.0970	1.7514		2.1516	3.0556	2.5047	2.7646	3.1277	2.5877	3.7692
C12	5.2796	6.2436	3.8962	4.2016	4.2016	2.5445	2.7778	2.7778	1.5241	2.1516	2.1516		1.0959	1.0959	1.5218	2.1731	2.1731	2.1748
H13	5.3610	6.4141	4.1818	4.3877	4.7277	2.7678	3.0932	2.5498	2.1507	2.5047	3.0556	1.0959		1.7489	2.1528	2.5205	3.0717	2.4956
H14	5.3610	6.4141	4.1818	4.7277	4.3877	2.7678	2.5498	3.0932	2.1507	3.0556	2.5047	1.0959	1.7489		2.1528	3.0717	2.5205	2.4956
C15	6.6301	7.4671	5.0699	5.2126	5.2126	3.9047	4.1967	4.1967	2.5405	2.7646	2.7646	1.5218	2.1528	2.1528		1.0934	1.0934	1.0922
H16	6.8692	7.6032	5.2331	5.1451	5.4401	4.2316	4.7608	4.4243	2.8113	2.5877	3.1277	2.1731	2.5205	3.0717	1.0934		1.7625	1.7625
H17	6.8692	7.6032	5.2331	5.4401	5.1451	4.2316	4.4243	4.7608	2.8113	3.1277	2.5877	2.1731	3.0717	2.5205	1.0934	1.7625		1.7625
H18	7.4520	8.3794	5.9996	6.1890	6.1890	4.7136	4.8762	4.8762	3.4923	3.7692	3.7692	2.1748	2.4956	2.4956	1.0922	1.7625	1.7625

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	109.092	S1	C3	H5	109.092
S1	C3	C6	109.433	H2	S1	C3	96.862
C3	C6	H7	109.317	C3	C6	H8	109.317
C3	C6	C9	112.367	H4	C3	H5	108.541
H4	C3	C6	110.327	H5	C3	C6	110.327
C6	C9	H10	109.494	C6	C9	H11	109.494
C6	C9	C12	113.152	H7	C6	H8	106.356
H7	C6	C9	109.651	H8	C6	C9	109.651
C9	C12	H13	109.256	C9	C12	H14	109.256
C9	C12	C15	113.043	H10	C9	H11	105.925
H10	C9	C12	109.260	H11	C9	C12	109.260
C12	C15	H16	111.341	C12	C15	H17	111.341
C12	C15	H18	111.550	H13	C12	H14	105.866
H13	C12	C15	109.584	H14	C12	C15	109.584
H16	C15	H17	107.404	H16	C15	H18	107.494
H17	C15	H18	107.494

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	S	-0.115
2	H	0.154
3	C	-0.589
4	H	0.255
5	H	0.255
6	C	-0.456
7	H	0.238
8	H	0.238
9	C	-0.425
10	H	0.217
11	H	0.217
12	C	-0.435
13	H	0.219
14	H	0.219
15	C	-0.654
16	H	0.219
17	H	0.219
18	H	0.225

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

	x	y	z	Total
	0.314	-1.833	0.000	1.859
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.008	3.734	0.000
y	3.734	-52.491	0.000
z	0.000	0.000	-48.853

Traceless
	x	y	z
x	5.664	3.734	0.000
y	3.734	-5.561	0.000
z	0.000	0.000	-0.103

Polar
3z²-r²	-0.206
x²-y²	7.483
xy	3.734
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	409.634
(<r²>)^1/2	20.239

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

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

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