CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-44.255850
Energy at 298.15K	-44.268991
Nuclear repulsion energy	134.809464

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 HF/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	2940	83.74
2	A'	3210	2929	47.66
3	A'	3165	2888	41.18
4	A'	3144	2869	12.30
5	A'	3135	2861	101.62
6	A'	3129	2855	21.26
7	A'	2686	2451	31.91
8	A'	1656	1511	9.23
9	A'	1644	1500	0.44
10	A'	1637	1493	0.34
11	A'	1634	1491	2.06
12	A'	1621	1479	3.02
13	A'	1553	1417	4.20
14	A'	1532	1398	0.03
15	A'	1505	1373	13.24
16	A'	1438	1313	21.14
17	A'	1375	1255	24.90
18	A'	1228	1121	5.55
19	A'	1149	1048	0.09
20	A'	1138	1039	0.51
21	A'	1092	996	0.67
22	A'	970	886	0.50
23	A'	899	821	5.34
24	A'	748	682	13.84
25	A'	464	423	2.69
26	A'	365	333	0.31
27	A'	259	236	2.34
28	A'	120	110	1.72
29	A"	3287	2999	43.22
30	A"	3226	2944	180.26
31	A"	3216	2935	0.01
32	A"	3186	2907	14.46
33	A"	3165	2888	1.83
34	A"	1637	1494	7.72
35	A"	1441	1315	0.53
36	A"	1438	1312	0.42
37	A"	1398	1276	0.11
38	A"	1338	1221	0.18
39	A"	1183	1080	1.31
40	A"	1052	960	0.01
41	A"	921	841	1.18
42	A"	829	757	0.15
43	A"	796	726	3.62
44	A"	247	225	0.05
45	A"	179	163	26.04
46	A"	142	129	3.26
47	A"	100	91	4.80
48	A"	64	58	2.65

Unscaled Zero Point Vibrational Energy (zpe) 37279.8 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 34017.8 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 HF/CEP-121G

A	B	C
0.47221	0.02595	0.02517

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-1.408	3.165	0.000
H2	-2.757	3.386	0.000
C3	-1.441	1.270	0.000
H4	-1.977	0.948	0.883
H5	-1.977	0.948	-0.883
C6	0.000	0.737	0.000
H7	0.524	1.117	-0.874
H8	0.524	1.117	0.874
C9	0.043	-0.806	0.000
H10	-0.488	-1.185	0.874
H11	-0.488	-1.185	-0.874
C12	1.482	-1.364	0.000
H13	2.014	-0.986	0.873
H14	2.014	-0.986	-0.873
C15	1.527	-2.905	0.000
H16	1.031	-3.311	0.879
H17	1.031	-3.311	-0.879
H18	2.552	-3.267	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		1.3663	1.8948	2.4530	2.4530	2.8062	2.9481	2.9481	4.2280	4.5306	4.5306	5.3725	5.4501	5.4501	6.7420	6.9752	6.9752	7.5533
H2	1.3663		2.4914	2.7078	2.7078	3.8227	4.0835	4.0835	5.0411	5.1767	5.1767	6.3662	6.5295	6.5295	7.6105	7.7435	7.7435	8.5114
C3	1.8948	2.4914		1.0821	1.0821	1.5362	2.1559	2.1559	2.5523	2.7743	2.7743	3.9349	4.2176	4.2176	5.1223	5.2789	5.2789	6.0440
H4	2.4530	2.7078	1.0821		1.7665	2.1751	3.0608	2.5064	2.8172	2.6007	3.1386	4.2530	4.4344	4.7694	5.2818	5.2134	5.5032	6.2493
H5	2.4530	2.7078	1.0821	1.7665		2.1751	2.5064	3.0608	2.8172	3.1386	2.6007	4.2530	4.7694	4.4344	5.2818	5.5032	5.2134	6.2493
C6	2.8062	3.8227	1.5362	2.1751	2.1751		1.0871	1.0871	1.5444	2.1668	2.1668	2.5716	2.7908	2.7908	3.9494	4.2689	4.2689	4.7486
H7	2.9481	4.0835	2.1559	3.0608	2.5064	1.0871		1.7472	2.1664	3.0616	2.5140	2.7992	3.1132	2.5774	4.2359	4.7889	4.4566	4.9087
H8	2.9481	4.0835	2.1559	2.5064	3.0608	1.0871	1.7472		2.1664	2.5140	3.0616	2.7992	2.5774	3.1132	4.2359	4.4566	4.7889	4.9087
C9	4.2280	5.0411	2.5523	2.8172	2.8172	1.5444	2.1664	2.1664		1.0900	1.0900	1.5434	2.1627	2.1627	2.5700	2.8320	2.8320	3.5142
H10	4.5306	5.1767	2.7743	2.6007	3.1386	2.1668	3.0616	2.5140	1.0900		1.7475	2.1626	2.5094	3.0572	2.7895	2.6128	3.1463	3.7869
H11	4.5306	5.1767	2.7743	3.1386	2.6007	2.1668	2.5140	3.0616	1.0900	1.7475		2.1626	3.0572	2.5094	2.7895	3.1463	2.6128	3.7869
C12	5.3725	6.3662	3.9349	4.2530	4.2530	2.5716	2.7992	2.7992	1.5434	2.1626	2.1626		1.0892	1.0892	1.5416	2.1835	2.1835	2.1833
H13	5.4501	6.5295	4.2176	4.4344	4.7694	2.7908	3.1132	2.5774	2.1627	2.5094	3.0572	1.0892		1.7453	2.1631	2.5239	3.0721	2.5006
H14	5.4501	6.5295	4.2176	4.7694	4.4344	2.7908	2.5774	3.1132	2.1627	3.0572	2.5094	1.0892	1.7453		2.1631	3.0721	2.5239	2.5006
C15	6.7420	7.6105	5.1223	5.2818	5.2818	3.9494	4.2359	4.2359	2.5700	2.7895	2.7895	1.5416	2.1631	2.1631		1.0880	1.0880	1.0872
H16	6.9752	7.7435	5.2789	5.2134	5.5032	4.2689	4.7889	4.4566	2.8320	2.6128	3.1463	2.1835	2.5239	3.0721	1.0880		1.7580	1.7575
H17	6.9752	7.7435	5.2789	5.5032	5.2134	4.2689	4.4566	4.7889	2.8320	3.1463	2.6128	2.1835	3.0721	2.5239	1.0880	1.7580		1.7575
H18	7.5533	8.5114	6.0440	6.2493	6.2493	4.7486	4.9087	4.9087	3.5142	3.7869	3.7869	2.1833	2.5006	2.5006	1.0872	1.7575	1.7575

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	107.832	S1	C3	H5	107.832
S1	C3	C6	109.307	H2	S1	C3	98.329
C3	C6	H7	109.342	C3	C6	H8	109.342
C3	C6	C9	111.889	H4	C3	H5	109.424
H4	C3	C6	111.164	H5	C3	C6	111.164
C6	C9	H10	109.461	C6	C9	H11	109.461
C6	C9	C12	112.775	H7	C6	H8	106.942
H7	C6	C9	109.599	H8	C6	C9	109.599
C9	C12	H13	109.255	C9	C12	H14	109.255
C9	C12	C15	112.828	H10	C9	H11	106.558
H10	C9	C12	109.197	H11	C9	C12	109.197
C12	C15	H16	111.093	C12	C15	H17	111.093
C12	C15	H18	111.122	H13	C12	H14	106.481
H13	C12	C15	109.410	H14	C12	C15	109.410
H16	C15	H17	107.782	H16	C15	H18	107.796
H17	C15	H18	107.796

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	S	0.042
2	H	0.046
3	C	-0.557
4	H	0.174
5	H	0.174
6	C	-0.184
7	H	0.143
8	H	0.143
9	C	-0.229
10	H	0.118
11	H	0.118
12	C	-0.196
13	H	0.123
14	H	0.123
15	C	-0.461
16	H	0.137
17	H	0.137
18	H	0.149

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

	x	y	z	Total
	-0.865	-2.100	0.000	2.271
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.705	-1.803	0.000
y	-1.803	-57.002	0.000
z	0.000	0.000	-48.371

Traceless
	x	y	z
x	9.982	-1.803	0.000
y	-1.803	-11.465	0.000
z	0.000	0.000	1.483

Polar
3z²-r²	2.965
x²-y²	14.298
xy	-1.803
xz	0.000
yz	0.000

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

	x	y	z
x	10.565	-1.653	0.000
y	-1.653	13.176	0.000
z	0.000	0.000	8.702

<r²> (average value of r²) Å²

<r²>	275.641
(<r²>)^1/2	16.602

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

using model chemistry: HF/CEP-121G

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: HF/CEP-121G

States and conformations

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