CCCBDB calculation results Page

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

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-594.788560
Energy at 298.15K
HF Energy	-593.860531
Nuclear repulsion energy	287.638831

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 MP3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31+G**

A	B	C
0.48100	0.02671	0.02591

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

Geometric Data calculated at MP3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.418	1.655	0.000
H2	-3.633	1.106	0.000
C3	-1.498	0.076	0.000
H4	-1.764	-0.501	0.883
H5	-1.764	-0.501	-0.883
C6	0.000	0.362	0.000
H7	0.254	0.960	-0.877
H8	0.254	0.960	0.877
C9	0.828	-0.923	0.000
H10	0.567	-1.523	0.876
H11	0.567	-1.523	-0.876
C12	2.333	-0.659	0.000
H13	2.591	-0.058	0.875
H14	2.591	-0.058	-0.875
C15	3.158	-1.944	0.000
H16	2.937	-2.547	0.881
H17	2.937	-2.547	-0.881
H18	4.225	-1.727	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		1.3327	1.8280	2.4207	2.4207	2.7425	2.8974	2.8974	4.1455	4.4479	4.4479	5.2848	5.3660	5.3660	6.6367	6.8643	6.8643	7.4549
H2	1.3327		2.3706	2.6187	2.6187	3.7081	3.9873	3.9873	4.9004	5.0319	5.0319	6.2211	6.3918	6.3918	7.4440	7.5688	7.5688	8.3530
C3	1.8280	2.3706		1.0883	1.0883	1.5245	2.1494	2.1494	2.5309	2.7547	2.7547	3.9003	4.1833	4.1833	5.0746	5.2273	5.2273	6.0000
H4	2.4207	2.6187	1.0883		1.7667	2.1530	3.0508	2.4916	2.7702	2.5450	3.0940	4.1936	4.3771	4.7171	5.2040	5.1269	5.4219	6.1764
H5	2.4207	2.6187	1.0883	1.7667		2.1530	2.4916	3.0508	2.7702	3.0940	2.5450	4.1936	4.7171	4.3771	5.2040	5.4219	5.1269	6.1764
C6	2.7425	3.7081	1.5245	2.1530	2.1530		1.0919	1.0919	1.5283	2.1545	2.1545	2.5463	2.7668	2.7668	3.9098	4.2266	4.2266	4.7133
H7	2.8974	3.9873	2.1494	3.0508	2.4916	1.0919		1.7542	2.1552	3.0560	2.5030	2.7769	3.0931	2.5489	4.1992	4.7528	4.4158	4.8743
H8	2.8974	3.9873	2.1494	2.4916	3.0508	1.0919	1.7542		2.1552	2.5030	3.0560	2.7769	2.5489	3.0931	4.1992	4.4158	4.7528	4.8743
C9	4.1455	4.9004	2.5309	2.7702	2.7702	1.5283	2.1552	2.1552		1.0935	1.0935	1.5280	2.1500	2.1500	2.5437	2.8041	2.8041	3.4911
H10	4.4479	5.0319	2.7547	2.5450	3.0940	2.1545	3.0560	2.5030	1.0935		1.7524	2.1522	2.4984	3.0510	2.7669	2.5819	3.1229	3.7669
H11	4.4479	5.0319	2.7547	3.0940	2.5450	2.1545	2.5030	3.0560	1.0935	1.7524		2.1522	3.0510	2.4984	2.7669	3.1229	2.5819	3.7669
C12	5.2848	6.2211	3.9003	4.1936	4.1936	2.5463	2.7769	2.7769	1.5280	2.1522	2.1522		1.0924	1.0924	1.5269	2.1693	2.1693	2.1730
H13	5.3660	6.3918	4.1833	4.3771	4.7171	2.7668	3.0931	2.5489	2.1500	2.4984	3.0510	1.0924		1.7500	2.1547	2.5128	3.0654	2.4943
H14	5.3660	6.3918	4.1833	4.7171	4.3771	2.7668	2.5489	3.0931	2.1500	3.0510	2.4984	1.0924	1.7500		2.1547	3.0654	2.5128	2.4943
C15	6.6367	7.4440	5.0746	5.2040	5.2040	3.9098	4.1992	4.1992	2.5437	2.7669	2.7669	1.5269	2.1547	2.1547		1.0900	1.0900	1.0890
H16	6.8643	7.5688	5.2273	5.1269	5.4219	4.2266	4.7528	4.4158	2.8041	2.5819	3.1229	2.1693	2.5128	3.0654	1.0900		1.7614	1.7623
H17	6.8643	7.5688	5.2273	5.4219	5.1269	4.2266	4.4158	4.7528	2.8041	3.1229	2.5819	2.1693	3.0654	2.5128	1.0900	1.7614		1.7623
H18	7.4549	8.3530	6.0000	6.1764	6.1764	4.7133	4.8743	4.8743	3.4911	3.7669	3.7669	2.1730	2.4943	2.4943	1.0890	1.7623	1.7623

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	109.581	S1	C3	H5	109.581
S1	C3	C6	109.448	H2	S1	C3	95.914
C3	C6	H7	109.359	C3	C6	H8	109.359
C3	C6	C9	112.002	H4	C3	H5	108.516
H4	C3	C6	109.850	H5	C3	C6	109.850
C6	C9	H10	109.402	C6	C9	H11	109.402
C6	C9	C12	112.844	H7	C6	H8	106.885
H7	C6	C9	109.551	H8	C6	C9	109.551
C9	C12	H13	109.138	C9	C12	H14	109.138
C9	C12	C15	112.749	H10	C9	H11	106.504
H10	C9	C12	109.246	H11	C9	C12	109.246
C12	C15	H16	110.880	C12	C15	H17	110.880
C12	C15	H18	111.232	H13	C12	H14	106.456
H13	C12	C15	109.581	H14	C12	C15	109.581
H16	C15	H17	107.807	H16	C15	H18	107.951
H17	C15	H18	107.951

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31+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: MP3/6-31+G**

States and conformations

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