CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-595.979033
Energy at 298.15K	-595.991870
Nuclear repulsion energy	285.671261

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	2992	42.64
2	A'	3060	2950	38.63
3	A'	3032	2923	60.37
4	A'	3031	2923	19.89
5	A'	3020	2912	25.75
6	A'	3009	2901	9.74
7	A'	2683	2587	17.21
8	A'	1517	1462	7.95
9	A'	1507	1454	0.49
10	A'	1497	1443	2.23
11	A'	1495	1442	1.29
12	A'	1491	1437	0.34
13	A'	1423	1372	3.47
14	A'	1407	1357	0.00
15	A'	1380	1330	11.87
16	A'	1315	1268	11.55
17	A'	1253	1208	21.68
18	A'	1137	1096	3.62
19	A'	1067	1029	0.27
20	A'	1059	1021	0.77
21	A'	1024	987	0.38
22	A'	907	875	0.44
23	A'	865	835	1.88
24	A'	729	703	4.34
25	A'	438	422	1.65
26	A'	346	334	0.31
27	A'	247	238	1.29
28	A'	117	113	1.19
29	A"	3115	3003	26.57
30	A"	3098	2987	62.39
31	A"	3073	2963	34.52
32	A"	3055	2946	10.45
33	A"	3034	2926	1.43
34	A"	1506	1453	8.63
35	A"	1334	1286	0.10
36	A"	1332	1284	0.99
37	A"	1287	1241	0.20
38	A"	1223	1179	0.31
39	A"	1085	1046	2.22
40	A"	968	934	0.09
41	A"	847	817	1.58
42	A"	765	737	0.14
43	A"	738	712	3.47
44	A"	249	240	0.01
45	A"	194	187	16.91
46	A"	148	142	1.25
47	A"	101	98	1.84
48	A"	66	64	1.70

Unscaled Zero Point Vibrational Energy (zpe) 35188.3 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 33928.6 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 B3LYP/6-31+G**

A	B	C
0.47627	0.02632	0.02554

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.439	1.672	0.000
H2	-3.678	1.138	0.000
C3	-1.504	0.076	0.000
H4	-1.784	-0.498	0.888
H5	-1.784	-0.498	-0.888
C6	0.000	0.357	0.000
H7	0.256	0.961	-0.880
H8	0.256	0.961	0.880
C9	0.837	-0.930	0.000
H10	0.575	-1.537	0.879
H11	0.575	-1.537	-0.879
C12	2.349	-0.670	0.000
H13	2.611	-0.064	0.878
H14	2.611	-0.064	-0.878
C15	3.183	-1.956	0.000
H16	2.969	-2.568	0.885
H17	2.969	-2.568	-0.885
H18	4.256	-1.736	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		1.3489	1.8503	2.4348	2.4348	2.7710	2.9230	2.9230	4.1840	4.4891	4.4891	5.3307	5.4121	5.4121	6.6914	6.9285	6.9285	7.5128
H2	1.3489		2.4193	2.6553	2.6553	3.7596	4.0348	4.0348	4.9657	5.0998	5.0998	6.2923	6.4626	6.4626	7.5261	7.6608	7.6608	8.4382
C3	1.8503	2.4193		1.0941	1.0941	1.5300	2.1579	2.1579	2.5478	2.7736	2.7736	3.9248	4.2101	4.2101	5.1084	5.2702	5.2702	6.0382
H4	2.4348	2.6553	1.0941		1.7769	2.1688	3.0692	2.5084	2.8011	2.5774	3.1253	4.2314	4.4167	4.7569	5.2525	5.1840	5.4789	6.2295
H5	2.4348	2.6553	1.0941	1.7769		2.1688	2.5084	3.0692	2.8011	3.1253	2.5774	4.2314	4.7569	4.4167	5.2525	5.4789	5.1840	6.2295
C6	2.7710	3.7596	1.5300	2.1688	2.1688		1.0979	1.0979	1.5356	2.1654	2.1654	2.5641	2.7869	2.7869	3.9349	4.2604	4.2604	4.7430
H7	2.9230	4.0348	2.1579	3.0692	2.5084	1.0979		1.7605	2.1657	3.0718	2.5179	2.7961	3.1128	2.5686	4.2253	4.7882	4.4510	4.9041
H8	2.9230	4.0348	2.1579	2.5084	3.0692	1.0979	1.7605		2.1657	2.5179	3.0718	2.7961	2.5686	3.1128	4.2253	4.4510	4.7882	4.9041
C9	4.1840	4.9657	2.5478	2.8011	2.8011	1.5356	2.1657	2.1657		1.0997	1.0997	1.5347	2.1610	2.1610	2.5606	2.8299	2.8299	3.5128
H10	4.4891	5.0998	2.7736	2.5774	3.1253	2.1654	3.0718	2.5179	1.0997		1.7587	2.1617	2.5130	3.0666	2.7844	2.6067	3.1475	3.7901
H11	4.4891	5.0998	2.7736	3.1253	2.5774	2.1654	2.5179	3.0718	1.0997	1.7587		2.1617	3.0666	2.5130	2.7844	3.1475	2.6067	3.7901
C12	5.3307	6.2923	3.9248	4.2314	4.2314	2.5641	2.7961	2.7961	1.5347	2.1617	2.1617		1.0987	1.0987	1.5327	2.1832	2.1832	2.1845
H13	5.4121	6.4626	4.2101	4.4167	4.7569	2.7869	3.1128	2.5686	2.1610	2.5130	3.0666	1.0987		1.7562	2.1630	2.5290	3.0827	2.5045
H14	5.4121	6.4626	4.2101	4.7569	4.4167	2.7869	2.5686	3.1128	2.1610	3.0666	2.5130	1.0987	1.7562		2.1630	3.0827	2.5290	2.5045
C15	6.6914	7.5261	5.1084	5.2525	5.2525	3.9349	4.2253	4.2253	2.5606	2.7844	2.7844	1.5327	2.1630	2.1630		1.0964	1.0964	1.0953
H16	6.9285	7.6608	5.2702	5.1840	5.4789	4.2604	4.7882	4.4510	2.8299	2.6067	3.1475	2.1832	2.5290	3.0827	1.0964		1.7692	1.7693
H17	6.9285	7.6608	5.2702	5.4789	5.1840	4.2604	4.4510	4.7882	2.8299	3.1475	2.6067	2.1832	3.0827	2.5290	1.0964	1.7692		1.7693
H18	7.5128	8.4382	6.0382	6.2295	6.2295	4.7430	4.9041	4.9041	3.5128	3.7901	3.7901	2.1845	2.5045	2.5045	1.0953	1.7693	1.7693

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	108.845	S1	C3	H5	108.845
S1	C3	C6	109.761	H2	S1	C3	97.019
C3	C6	H7	109.297	C3	C6	H8	109.297
C3	C6	C9	112.427	H4	C3	H5	108.592
H4	C3	C6	110.379	H5	C3	C6	110.379
C6	C9	H10	109.401	C6	C9	H11	109.401
C6	C9	C12	113.264	H7	C6	H8	106.598
H7	C6	C9	109.525	H8	C6	C9	109.525
C9	C12	H13	109.175	C9	C12	H14	109.175
C9	C12	C15	113.192	H10	C9	H11	106.190
H10	C9	C12	109.170	H11	C9	C12	109.170
C12	C15	H16	111.199	C12	C15	H17	111.199
C12	C15	H18	111.366	H13	C12	H14	106.116
H13	C12	C15	109.469	H14	C12	C15	109.469
H16	C15	H17	107.568	H16	C15	H18	107.661
H17	C15	H18	107.661

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken	ESP
1	S	-0.089	-0.363
2	H	0.057	0.208
3	C	-0.530	-0.264
4	H	0.176	0.118
5	H	0.176	0.118
6	C	-0.092	0.199
7	H	0.153	0.022
8	H	0.153	0.022
9	C	-0.269	-0.212
10	H	0.136	0.041
11	H	0.136	0.041
12	C	-0.091	0.256
13	H	0.139	-0.060
14	H	0.139	-0.060
15	C	-0.634	-0.155
16	H	0.145	0.029
17	H	0.145	0.029
18	H	0.146	0.031

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

	x	y	z	Total
	0.373	-1.797	0.000	1.835
CHELPG
AIM
ESP	0.338	-1.846	0.000	1.877

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.964	3.839	0.000
y	3.839	-52.949	0.000
z	0.000	0.000	-49.327

Traceless
	x	y	z
x	5.174	3.839	0.000
y	3.839	-5.303	0.000
z	0.000	0.000	0.130

Polar
3z²-r²	0.259
x²-y²	6.985
xy	3.839
xz	0.000
yz	0.000

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

	x	y	z
x	13.825	-2.048	0.000
y	-2.048	12.011	0.000
z	0.000	0.000	10.130

<r²> (average value of r²) Å²

<r²>	416.531
(<r²>)^1/2	20.409

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

using model chemistry: B3LYP/6-31+G**

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/6-31+G**

States and conformations

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