CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-595.467674
Energy at 298.15K	-595.480353
Nuclear repulsion energy	285.285509

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	3008	34.80
2	A'	2995	2946	40.88
3	A'	2979	2930	37.93
4	A'	2972	2923	29.26
5	A'	2963	2914	18.31
6	A'	2949	2901	7.90
7	A'	2614	2571	28.70
8	A'	1493	1469	5.38
9	A'	1484	1459	0.20
10	A'	1471	1447	1.71
11	A'	1467	1443	1.81
12	A'	1464	1439	0.24
13	A'	1390	1367	2.47
14	A'	1371	1348	0.00
15	A'	1343	1321	13.74
16	A'	1280	1259	11.48
17	A'	1218	1198	19.85
18	A'	1117	1099	3.90
19	A'	1059	1041	0.27
20	A'	1048	1031	1.49
21	A'	1016	1000	0.61
22	A'	895	880	0.96
23	A'	844	830	1.60
24	A'	727	715	4.29
25	A'	425	418	1.51
26	A'	338	332	0.36
27	A'	239	235	1.38
28	A'	111	109	1.13
29	A"	3051	3001	70.82
30	A"	3050	3000	10.88
31	A"	3017	2967	31.84
32	A"	3001	2952	7.67
33	A"	2979	2930	1.50
34	A"	1482	1458	7.28
35	A"	1305	1283	0.80
36	A"	1303	1281	0.12
37	A"	1260	1239	0.33
38	A"	1196	1177	0.12
39	A"	1063	1045	2.40
40	A"	945	930	0.06
41	A"	826	812	2.22
42	A"	748	736	0.20
43	A"	724	713	5.67
44	A"	246	242	0.05
45	A"	199	195	19.76
46	A"	143	140	1.31
47	A"	102	101	2.57
48	A"	63	62	1.42

Unscaled Zero Point Vibrational Energy (zpe) 34516.3 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 33946.8 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 PBEPBEultrafine/6-31G*

A	B	C
0.47097	0.02636	0.02557

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.426	1.685	0.000
H2	-3.677	1.151	0.000
C3	-1.506	0.082	0.000
H4	-1.788	-0.500	0.895
H5	-1.788	-0.500	-0.895
C6	0.000	0.358	0.000
H7	0.261	0.967	-0.887
H8	0.261	0.967	0.887
C9	0.830	-0.935	0.000
H10	0.562	-1.545	0.885
H11	0.562	-1.545	-0.885
C12	2.345	-0.680	0.000
H13	2.611	-0.069	0.884
H14	2.611	-0.069	-0.884
C15	3.171	-1.971	0.000
H16	2.951	-2.587	0.891
H17	2.951	-2.587	-0.891
H18	4.254	-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		1.3604	1.8480	2.4449	2.4449	2.7646	2.9187	2.9187	4.1786	4.4881	4.4881	5.3244	5.4055	5.4055	6.6850	6.9241	6.9241	7.5146
H2	1.3604		2.4196	2.6628	2.6628	3.7613	4.0406	4.0406	4.9661	5.1012	5.1012	6.2939	6.4653	6.4653	7.5260	7.6607	7.6607	8.4474
C3	1.8480	2.4196		1.1037	1.1037	1.5314	2.1664	2.1664	2.5479	2.7766	2.7766	3.9257	4.2133	4.2133	5.1080	5.2705	5.2705	6.0468
H4	2.4449	2.6628	1.1037		1.7898	2.1759	3.0861	2.5199	2.8012	2.5727	3.1286	4.2327	4.4198	4.7644	5.2500	5.1782	5.4775	6.2364
H5	2.4449	2.6628	1.1037	1.7898		2.1759	2.5199	3.0861	2.8012	3.1286	2.5727	4.2327	4.7644	4.4198	5.2500	5.4775	5.1782	6.2364
C6	2.7646	3.7613	1.5314	2.1759	2.1759		1.1068	1.1068	1.5364	2.1733	2.1733	2.5645	2.7891	2.7891	3.9348	4.2630	4.2630	4.7514
H7	2.9187	4.0406	2.1664	3.0861	2.5199	1.1068		1.7734	2.1740	3.0891	2.5302	2.8004	3.1192	2.5678	4.2296	4.7983	4.4569	4.9151
H8	2.9187	4.0406	2.1664	2.5199	3.0861	1.1068	1.7734		2.1740	2.5302	3.0891	2.8004	2.5678	3.1192	4.2296	4.4569	4.7983	4.9151
C9	4.1786	4.9661	2.5479	2.8012	2.8012	1.5364	2.1740	2.1740		1.1085	1.1085	1.5357	2.1680	2.1680	2.5601	2.8318	2.8318	3.5213
H10	4.4881	5.1012	2.7766	2.5727	3.1286	2.1733	3.0891	2.5302	1.1085		1.7710	2.1701	2.5248	3.0832	2.7877	2.6056	3.1534	3.8022
H11	4.4881	5.1012	2.7766	3.1286	2.5727	2.1733	2.5302	3.0891	1.1085	1.7710		2.1701	3.0832	2.5248	2.7877	3.1534	2.6056	3.8022
C12	5.3244	6.2939	3.9257	4.2327	4.2327	2.5645	2.8004	2.8004	1.5357	2.1701	2.1701		1.1073	1.1073	1.5329	2.1898	2.1898	2.1925
H13	5.4055	6.4653	4.2133	4.4198	4.7644	2.7891	3.1192	2.5678	2.1680	2.5248	3.0832	1.1073		1.7684	2.1716	2.5408	3.0993	2.5174
H14	5.4055	6.4653	4.2133	4.7644	4.4198	2.7891	2.5678	3.1192	2.1680	3.0832	2.5248	1.1073	1.7684		2.1716	3.0993	2.5408	2.5174
C15	6.6850	7.5260	5.1080	5.2500	5.2500	3.9348	4.2296	4.2296	2.5601	2.7877	2.7877	1.5329	2.1716	2.1716		1.1048	1.1048	1.1035
H16	6.9241	7.6607	5.2705	5.1782	5.4775	4.2630	4.7983	4.4569	2.8318	2.6056	3.1534	2.1898	2.5408	3.0993	1.1048		1.7814	1.7825
H17	6.9241	7.6607	5.2705	5.4775	5.1782	4.2630	4.4569	4.7983	2.8318	3.1534	2.6056	2.1898	3.0993	2.5408	1.1048	1.7814		1.7825
H18	7.5146	8.4474	6.0468	6.2364	6.2364	4.7514	4.9151	4.9151	3.5213	3.8022	3.8022	2.1925	2.5174	2.5174	1.1035	1.7825	1.7825

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	109.246	S1	C3	H5	109.246
S1	C3	C6	109.427	H2	S1	C3	96.722
C3	C6	H7	109.345	C3	C6	H8	109.345
C3	C6	C9	112.304	H4	C3	H5	108.360
H4	C3	C6	110.269	H5	C3	C6	110.269
C6	C9	H10	109.443	C6	C9	H11	109.443
C6	C9	C12	113.181	H7	C6	H8	106.484
H7	C6	C9	109.596	H8	C6	C9	109.596
C9	C12	H13	109.150	C9	C12	H14	109.150
C9	C12	C15	113.087	H10	C9	H11	106.035
H10	C9	C12	109.244	H11	C9	C12	109.244
C12	C15	H16	111.201	C12	C15	H17	111.201
C12	C15	H18	111.494	H13	C12	H14	105.970
H13	C12	C15	109.617	H14	C12	C15	109.617
H16	C15	H17	107.454	H16	C15	H18	107.648
H17	C15	H18	107.648

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	S	-0.095
2	H	0.102
3	C	-0.439
4	H	0.186
5	H	0.186
6	C	-0.294
7	H	0.166
8	H	0.166
9	C	-0.277
10	H	0.145
11	H	0.145
12	C	-0.280
13	H	0.149
14	H	0.149
15	C	-0.484
16	H	0.157
17	H	0.157
18	H	0.159

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

	x	y	z	Total
	0.337	-1.825	0.000	1.856
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.406	3.643	0.000
y	3.643	-51.570	0.000
z	0.000	0.000	-48.249

Traceless
	x	y	z
x	5.504	3.643	0.000
y	3.643	-5.243	0.000
z	0.000	0.000	-0.261

Polar
3z²-r²	-0.522
x²-y²	7.164
xy	3.643
xz	0.000
yz	0.000

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

	x	y	z
x	12.948	-1.996	0.000
y	-1.996	10.704	0.000
z	0.000	0.000	8.620

<r²> (average value of r²) Å²

<r²>	415.455
(<r²>)^1/2	20.383

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

using model chemistry: PBEPBEultrafine/6-31G*

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: PBEPBEultrafine/6-31G*

States and conformations

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