CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-45.616587
Energy at 298.15K	-45.629221
Nuclear repulsion energy	134.271317

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	2997	64.15
2	A'	3063	2958	59.74
3	A'	3043	2939	36.22
4	A'	3035	2931	39.55
5	A'	3030	2926	38.49
6	A'	3019	2915	12.76
7	A'	2648	2557	30.41
8	A'	1510	1458	9.11
9	A'	1502	1450	0.22
10	A'	1490	1439	0.53
11	A'	1486	1435	2.13
12	A'	1483	1432	0.79
13	A'	1411	1362	3.08
14	A'	1403	1355	0.95
15	A'	1363	1316	13.40
16	A'	1294	1250	13.60
17	A'	1233	1190	21.19
18	A'	1128	1090	5.01
19	A'	1059	1023	0.30
20	A'	1052	1016	0.96
21	A'	1020	985	0.31
22	A'	897	866	1.03
23	A'	861	831	2.00
24	A'	726	701	6.00
25	A'	426	412	1.61
26	A'	338	326	0.30
27	A'	239	231	1.37
28	A'	112	108	1.05
29	A"	3125	3018	87.37
30	A"	3107	3000	109.64
31	A"	3088	2982	22.12
32	A"	3069	2964	9.86
33	A"	3045	2940	1.79
34	A"	1498	1447	8.47
35	A"	1326	1280	0.08
36	A"	1321	1275	1.08
37	A"	1274	1230	0.43
38	A"	1193	1152	0.25
39	A"	1065	1029	3.33
40	A"	946	914	0.26
41	A"	821	793	3.07
42	A"	742	717	0.49
43	A"	713	689	7.96
44	A"	235	227	0.07
45	A"	196	189	22.20
46	A"	134	130	1.02
47	A"	92	89	2.44
48	A"	59	57	1.84

Unscaled Zero Point Vibrational Energy (zpe) 35010.1 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 33809.3 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/CEP-31G*

A	B	C
0.46542	0.02603	0.02524

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-1.429	3.140	0.000
H2	-2.780	3.319	0.000
C3	-1.453	1.278	0.000
H4	-1.990	0.927	0.896
H5	-1.990	0.927	-0.896
C6	0.000	0.750	0.000
H7	0.531	1.139	-0.888
H8	0.531	1.139	0.888
C9	0.050	-0.799	0.000
H10	-0.489	-1.185	0.887
H11	-0.489	-1.185	-0.887
C12	1.497	-1.352	0.000
H13	2.036	-0.967	0.886
H14	2.036	-0.967	-0.886
C15	1.539	-2.900	0.000
H16	1.031	-3.310	0.892
H17	1.031	-3.310	-0.892
H18	2.577	-3.275	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		1.3627	1.8623	2.4525	2.4525	2.7846	2.9380	2.9380	4.2075	4.5144	4.5144	5.3611	5.4456	5.4456	6.7294	6.9605	6.9605	7.5631
H2	1.3627		2.4342	2.6733	2.6733	3.7848	4.0617	4.0617	4.9963	5.1305	5.1305	6.3331	6.5069	6.5069	7.5709	7.6978	7.6978	8.4954
C3	1.8623	2.4342		1.1020	1.1020	1.5456	2.1773	2.1773	2.5636	2.7899	2.7899	3.9521	4.2419	4.2419	5.1383	5.2928	5.2928	6.0802
H4	2.4525	2.6733	1.1020		1.7921	2.1893	3.0949	2.5291	2.8184	2.5915	3.1455	4.2611	4.4489	4.7924	5.2819	5.2037	5.5023	6.2704
H5	2.4525	2.6733	1.1020	1.7921		2.1893	2.5291	3.0949	2.8184	3.1455	2.5915	4.2611	4.7924	4.4489	5.2819	5.5023	5.2037	6.2704
C6	2.7846	3.7848	1.5456	2.1893	2.1893		1.1050	1.1050	1.5497	2.1842	2.1842	2.5808	2.8066	2.8066	3.9608	4.2827	4.2827	4.7793
H7	2.9380	4.0617	2.1773	3.0949	2.5291	1.1050		1.7757	2.1850	3.0968	2.5379	2.8157	3.1378	2.5884	4.2561	4.8176	4.4768	4.9455
H8	2.9380	4.0617	2.1773	2.5291	3.0949	1.1050	1.7757		2.1850	2.5379	3.0968	2.8157	2.5884	3.1378	4.2561	4.4768	4.8176	4.9455
C9	4.2075	4.9963	2.5636	2.8184	2.8184	1.5497	2.1850	2.1850		1.1072	1.1072	1.5492	2.1809	2.1809	2.5748	2.8395	2.8395	3.5379
H10	4.5144	5.1305	2.7899	2.5915	3.1455	2.1842	3.0968	2.5379	1.1072		1.7733	2.1813	2.5341	3.0925	2.7993	2.6122	3.1602	3.8148
H11	4.5144	5.1305	2.7899	3.1455	2.5915	2.1842	2.5379	3.0968	1.1072	1.7733		2.1813	3.0925	2.5341	2.7993	3.1602	2.6122	3.8148
C12	5.3611	6.3331	3.9521	4.2611	4.2611	2.5808	2.8157	2.8157	1.5492	2.1813	2.1813		1.1061	1.1061	1.5481	2.2012	2.2012	2.2053
H13	5.4456	6.5069	4.2419	4.4489	4.7924	2.8066	3.1378	2.5884	2.1809	2.5341	3.0925	1.1061		1.7717	2.1836	2.5494	3.1080	2.5309
H14	5.4456	6.5069	4.2419	4.7924	4.4489	2.8066	2.5884	3.1378	2.1809	3.0925	2.5341	1.1061	1.7717		2.1836	3.1080	2.5494	2.5309
C15	6.7294	7.5709	5.1383	5.2819	5.2819	3.9608	4.2561	4.2561	2.5748	2.7993	2.7993	1.5481	2.1836	2.1836		1.1051	1.1051	1.1041
H16	6.9605	7.6978	5.2928	5.2037	5.5023	4.2827	4.8176	4.4768	2.8395	2.6122	3.1602	2.2012	2.5494	3.1080	1.1051		1.7837	1.7852
H17	6.9605	7.6978	5.2928	5.5023	5.2037	4.2827	4.4768	4.8176	2.8395	3.1602	2.6122	2.2012	3.1080	2.5494	1.1051	1.7837		1.7852
H18	7.5631	8.4954	6.0802	6.2704	6.2704	4.7793	4.9455	4.9455	3.5379	3.8148	3.8148	2.2053	2.5309	2.5309	1.1041	1.7852	1.7852

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	108.941	S1	C3	H5	108.941
S1	C3	C6	109.239	H2	S1	C3	96.793
C3	C6	H7	109.332	C3	C6	H8	109.332
C3	C6	C9	111.831	H4	C3	H5	108.804
H4	C3	C6	110.441	H5	C3	C6	110.441
C6	C9	H10	109.457	C6	C9	H11	109.457
C6	C9	C12	112.776	H7	C6	H8	106.927
H7	C6	C9	109.647	H8	C6	C9	109.647
C9	C12	H13	109.298	C9	C12	H14	109.298
C9	C12	C15	112.462	H10	C9	H11	106.416
H10	C9	C12	109.268	H11	C9	C12	109.268
C12	C15	H16	111.019	C12	C15	H17	111.019
C12	C15	H18	111.406	H13	C12	H14	106.430
H13	C12	C15	109.585	H14	C12	C15	109.585
H16	C15	H17	107.605	H16	C15	H18	107.812
H17	C15	H18	107.812

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	S	-0.181
2	H	0.117
3	C	-0.299
4	H	0.162
5	H	0.162
6	C	-0.233
7	H	0.134
8	H	0.134
9	C	-0.315
10	H	0.112
11	H	0.112
12	C	-0.158
13	H	0.116
14	H	0.116
15	C	-0.417
16	H	0.131
17	H	0.131
18	H	0.175

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

	x	y	z	Total
	-0.644	-1.762	0.000	1.876
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.863	-1.022	0.000
y	-1.022	-54.114	0.000
z	0.000	0.000	-46.928

Traceless
	x	y	z
x	8.658	-1.022	0.000
y	-1.022	-9.719	0.000
z	0.000	0.000	1.061

Polar
3z²-r²	2.122
x²-y²	12.251
xy	-1.022
xz	0.000
yz	0.000

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

	x	y	z
x	10.262	-2.036	0.000
y	-2.036	13.640	0.000
z	0.000	0.000	7.709

<r²> (average value of r²) Å²

<r²>	274.634
(<r²>)^1/2	16.572

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

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G*

States and conformations

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