CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-596.060208
Energy at 298.15K	-596.073051
Nuclear repulsion energy	286.872656

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 B3LYP/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3082	2980	39.24
2	A'	3043	2943	33.60
3	A'	3018	2918	42.25
4	A'	3013	2913	36.42
5	A'	3004	2905	13.82
6	A'	2993	2894	5.90
7	A'	2680	2591	4.26
8	A'	1516	1466	9.37
9	A'	1506	1456	0.23
10	A'	1495	1445	1.69
11	A'	1491	1442	1.28
12	A'	1487	1438	0.75
13	A'	1420	1373	2.06
14	A'	1399	1352	0.20
15	A'	1376	1331	6.85
16	A'	1312	1269	5.71
17	A'	1247	1206	18.00
18	A'	1136	1098	2.99
19	A'	1063	1028	0.23
20	A'	1054	1020	0.79
21	A'	1020	986	0.20
22	A'	905	876	0.51
23	A'	863	835	0.72
24	A'	732	708	4.23
25	A'	439	424	1.14
26	A'	347	336	0.24
27	A'	247	239	0.89
28	A'	118	114	0.93
29	A"	3093	2991	22.01
30	A"	3076	2975	57.22
31	A"	3049	2949	32.95
32	A"	3032	2932	4.21
33	A"	3012	2913	0.72
34	A"	1504	1454	7.35
35	A"	1335	1291	0.27
36	A"	1331	1287	0.45
37	A"	1286	1244	0.12
38	A"	1222	1182	0.21
39	A"	1081	1045	1.66
40	A"	967	935	0.08
41	A"	845	817	1.34
42	A"	762	737	0.09
43	A"	736	712	3.81
44	A"	248	239	0.01
45	A"	189	182	11.20
46	A"	145	140	1.21
47	A"	100	97	1.71
48	A"	65	63	1.71

Unscaled Zero Point Vibrational Energy (zpe) 35040.6 cm^-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 33884.2 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 B3LYP/6-311+G(3df,2p)

A	B	C
0.47934	0.02655	0.02576

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

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.414	1.681	0.000
H2	-3.655	1.168	0.000
C3	-1.502	0.086	0.000
H4	-1.787	-0.482	0.885
H5	-1.787	-0.482	-0.885
C6	0.000	0.356	0.000
H7	0.259	0.957	-0.876
H8	0.259	0.957	0.876
C9	0.826	-0.932	0.000
H10	0.561	-1.535	0.875
H11	0.561	-1.535	-0.875
C12	2.336	-0.683	0.000
H13	2.601	-0.080	0.874
H14	2.601	-0.080	-0.874
C15	3.158	-1.971	0.000
H16	2.940	-2.579	0.881
H17	2.940	-2.579	-0.881
H18	4.228	-1.761	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		1.3424	1.8372	2.4194	2.4194	2.7537	2.9048	2.9048	4.1628	4.4672	4.4672	5.3053	5.3863	5.3863	6.6617	6.8979	6.8979	7.4808
H2	1.3424		2.4092	2.6443	2.6443	3.7436	4.0162	4.0162	4.9485	5.0832	5.0832	6.2695	6.4381	6.4381	7.5004	7.6351	7.6351	8.4090
C3	1.8372	2.4092		1.0894	1.0894	1.5259	2.1513	2.1513	2.5411	2.7654	2.7654	3.9137	4.1978	4.1978	5.0932	5.2538	5.2538	6.0201
H4	2.4194	2.6443	1.0894		1.7695	2.1629	3.0593	2.5017	2.7954	2.5730	3.1174	4.2212	4.4059	4.7440	5.2390	5.1707	5.4639	6.2127
H5	2.4194	2.6443	1.0894	1.7695		2.1629	2.5017	3.0593	2.7954	3.1174	2.5730	4.2212	4.7440	4.4059	5.2390	5.4639	5.1707	6.2127
C6	2.7537	3.7436	1.5259	2.1629	2.1629		1.0938	1.0938	1.5307	2.1578	2.1578	2.5562	2.7781	2.7781	3.9224	4.2462	4.2462	4.7284
H7	2.9048	4.0162	2.1513	3.0593	2.5017	1.0938		1.7523	2.1588	3.0609	2.5102	2.7872	3.1019	2.5609	4.2122	4.7723	4.4371	4.8895
H8	2.9048	4.0162	2.1513	2.5017	3.0593	1.0938	1.7523		2.1588	2.5102	3.0609	2.7872	2.5609	3.1019	4.2122	4.4371	4.7723	4.8895
C9	4.1628	4.9485	2.5411	2.7954	2.7954	1.5307	2.1588	2.1588		1.0952	1.0952	1.5300	2.1538	2.1538	2.5521	2.8200	2.8200	3.5011
H10	4.4672	5.0832	2.7654	2.5730	3.1174	2.1578	3.0609	2.5102	1.0952		1.7508	2.1547	2.5053	3.0557	2.7748	2.5978	3.1358	3.7769
H11	4.4672	5.0832	2.7654	3.1174	2.5730	2.1578	2.5102	3.0609	1.0952	1.7508		2.1547	3.0557	2.5053	2.7748	3.1358	2.5978	3.7769
C12	5.3053	6.2695	3.9137	4.2212	4.2212	2.5562	2.7872	2.7872	1.5300	2.1547	2.1547		1.0942	1.0942	1.5282	2.1761	2.1761	2.1780
H13	5.3863	6.4381	4.1978	4.4059	4.7440	2.7781	3.1019	2.5609	2.1538	2.5053	3.0557	1.0942		1.7483	2.1563	2.5213	3.0720	2.4975
H14	5.3863	6.4381	4.1978	4.7440	4.4059	2.7781	2.5609	3.1019	2.1538	3.0557	2.5053	1.0942	1.7483		2.1563	3.0720	2.5213	2.4975
C15	6.6617	7.5004	5.0932	5.2390	5.2390	3.9224	4.2122	4.2122	2.5521	2.7748	2.7748	1.5282	2.1563	2.1563		1.0920	1.0920	1.0908
H16	6.8979	7.6351	5.2538	5.1707	5.4639	4.2462	4.7723	4.4371	2.8200	2.5978	3.1358	2.1761	2.5213	3.0720	1.0920		1.7617	1.7618
H17	6.8979	7.6351	5.2538	5.4639	5.1707	4.2462	4.4371	4.7723	2.8200	3.1358	2.5978	2.1761	3.0720	2.5213	1.0920	1.7617		1.7618
H18	7.4808	8.4090	6.0201	6.2127	6.2127	4.7284	4.8895	4.8895	3.5011	3.7769	3.7769	2.1780	2.4975	2.4975	1.0908	1.7618	1.7618

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	108.821	S1	C3	H5	108.821
S1	C3	C6	109.582	H2	S1	C3	97.302
C3	C6	H7	109.303	C3	C6	H8	109.303
C3	C6	C9	112.475	H4	C3	H5	108.614
H4	C3	C6	110.481	H5	C3	C6	110.481
C6	C9	H10	109.397	C6	C9	H11	109.397
C6	C9	C12	113.270	H7	C6	H8	106.457
H7	C6	C9	109.560	H8	C6	C9	109.560
C9	C12	H13	109.194	C9	C12	H14	109.194
C9	C12	C15	113.135	H10	C9	H11	106.129
H10	C9	C12	109.200	H11	C9	C12	109.200
C12	C15	H16	111.212	C12	C15	H17	111.212
C12	C15	H18	111.436	H13	C12	H14	106.051
H13	C12	C15	109.510	H14	C12	C15	109.510
H16	C15	H17	107.531	H16	C15	H18	107.630
H17	C15	H18	107.630

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	S	-0.383
2	H	0.148
3	C	-0.258
4	H	0.172
5	H	0.172
6	C	-0.220
7	H	0.168
8	H	0.168
9	C	-0.323
10	H	0.156
11	H	0.156
12	C	-0.132
13	H	0.145
14	H	0.145
15	C	-0.549
16	H	0.148
17	H	0.148
18	H	0.141

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

	x	y	z	Total
	0.488	-1.647	0.000	1.718
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	14.961	-2.337	0.000
y	-2.337	12.867	0.000
z	0.000	0.000	10.763

<r²> (average value of r²) Å²

<r²>	413.235
(<r²>)^1/2	20.328

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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: B3LYP/6-311+G(3df,2p)

States and conformations

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