CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-591.496050
Energy at 298.15K	-591.509057
HF Energy	-590.913349
Nuclear repulsion energy	285.094036

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3001	29.56
2	A'	3106	2955	27.37
3	A'	3086	2936	22.04
4	A'	3081	2931	26.75
5	A'	3079	2929	6.21
6	A'	3065	2915	5.33
7	A'	2776	2641	12.49
8	A'	1607	1529	6.04
9	A'	1599	1521	2.10
10	A'	1589	1511	1.44
11	A'	1584	1507	1.24
12	A'	1580	1503	3.14
13	A'	1493	1421	3.13
14	A'	1434	1364	0.54
15	A'	1426	1357	8.98
16	A'	1379	1312	12.86
17	A'	1318	1254	9.18
18	A'	1166	1109	7.92
19	A'	1065	1014	1.94
20	A'	1057	1006	0.43
21	A'	1015	966	0.21
22	A'	916	871	1.23
23	A'	883	840	1.06
24	A'	752	716	2.60
25	A'	452	430	1.67
26	A'	354	337	0.41
27	A'	255	243	1.35
28	A'	118	113	1.04
29	A"	3165	3011	35.38
30	A"	3157	3003	39.89
31	A"	3136	2983	12.69
32	A"	3121	2969	3.26
33	A"	3100	2950	1.13
34	A"	1603	1525	7.00
35	A"	1400	1332	0.99
36	A"	1396	1328	0.00
37	A"	1359	1293	0.23
38	A"	1292	1229	0.08
39	A"	1155	1099	1.77
40	A"	1026	976	0.02
41	A"	893	849	1.85
42	A"	798	759	0.06
43	A"	759	722	5.70
44	A"	257	244	0.05
45	A"	199	189	21.20
46	A"	150	142	1.59
47	A"	108	103	4.00
48	A"	66	63	1.35

Unscaled Zero Point Vibrational Energy (zpe) 36263.8 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 34497.8 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 MP2/3-21G*

A	B	C
0.46919	0.02627	0.02548

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.453	1.649	0.000
H2	-3.680	1.112	0.000
C3	-1.517	0.065	0.000
H4	-1.773	-0.515	0.892
H5	-1.773	-0.515	-0.892
C6	0.000	0.373	0.000
H7	0.249	0.969	-0.887
H8	0.249	0.969	0.887
C9	0.843	-0.927	0.000
H10	0.588	-1.525	0.886
H11	0.588	-1.525	-0.886
C12	2.365	-0.641	0.000
H13	2.616	-0.042	0.885
H14	2.616	-0.042	-0.885
C15	3.201	-1.946	0.000
H16	2.971	-2.545	0.888
H17	2.971	-2.545	-0.888
H18	4.274	-1.725	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		1.3394	1.8404	2.4371	2.4371	2.7651	2.9239	2.9239	4.1832	4.4846	4.4846	5.3346	5.4160	5.4160	6.7003	6.9133	6.9133	7.5255
H2	1.3394		2.4029	2.6599	2.6599	3.7532	4.0301	4.0301	4.9609	5.0948	5.0948	6.2940	6.4613	6.4613	7.5298	7.6413	7.6413	8.4444
C3	1.8404	2.4029		1.0939	1.0939	1.5482	2.1733	2.1733	2.5597	2.7832	2.7832	3.9459	4.2280	4.2280	5.1288	5.2667	5.2667	6.0612
H4	2.4371	2.6599	1.0939		1.7840	2.1744	3.0749	2.5082	2.7946	2.5690	3.1244	4.2356	4.4148	4.7589	5.2527	5.1603	5.4588	6.2315
H5	2.4371	2.6599	1.0939	1.7840		2.1744	2.5082	3.0749	2.7946	3.1244	2.5690	4.2356	4.7589	4.4148	5.2527	5.4588	5.1603	6.2315
C6	2.7651	3.7532	1.5482	2.1744	2.1744		1.0972	1.0972	1.5493	2.1757	2.1757	2.5733	2.7924	2.7924	3.9527	4.2574	4.2574	4.7609
H7	2.9239	4.0301	2.1733	3.0749	2.5082	1.0972		1.7736	2.1759	3.0788	2.5171	2.8029	3.1243	2.5736	4.2424	4.7858	4.4444	4.9236
H8	2.9239	4.0301	2.1733	2.5082	3.0749	1.0972	1.7736		2.1759	2.5171	3.0788	2.8029	2.5736	3.1243	4.2424	4.4444	4.7858	4.9236
C9	4.1832	4.9609	2.5597	2.7946	2.7946	1.5493	2.1759	2.1759		1.0988	1.0988	1.5494	2.1707	2.1707	2.5691	2.8167	2.8167	3.5228
H10	4.4846	5.0948	2.7832	2.5690	3.1244	2.1757	3.0788	2.5171	1.0988		1.7724	2.1736	2.5123	3.0738	2.7908	2.5913	3.1407	3.7958
H11	4.4846	5.0948	2.7832	3.1244	2.5690	2.1757	2.5171	3.0788	1.0988	1.7724		2.1736	3.0738	2.5123	2.7908	3.1407	2.5913	3.7958
C12	5.3346	6.2940	3.9459	4.2356	4.2356	2.5733	2.8029	2.8029	1.5494	2.1736	2.1736		1.0976	1.0976	1.5499	2.1864	2.1864	2.1950
H13	5.4160	6.4613	4.2280	4.4148	4.7589	2.7924	3.1243	2.5736	2.1707	2.5123	3.0738	1.0976		1.7695	2.1800	2.5281	3.0879	2.5229
H14	5.4160	6.4613	4.2280	4.7589	4.4148	2.7924	2.5736	3.1243	2.1707	3.0738	2.5123	1.0976	1.7695		2.1800	3.0879	2.5281	2.5229
C15	6.7003	7.5298	5.1288	5.2527	5.2527	3.9527	4.2424	4.2424	2.5691	2.7908	2.7908	1.5499	2.1800	2.1800		1.0957	1.0957	1.0954
H16	6.9133	7.6413	5.2667	5.1603	5.4588	4.2574	4.7858	4.4444	2.8167	2.5913	3.1407	2.1864	2.5281	3.0879	1.0957		1.7768	1.7776
H17	6.9133	7.6413	5.2667	5.4588	5.1603	4.2574	4.4444	4.7858	2.8167	3.1407	2.5913	2.1864	3.0879	2.5281	1.0957	1.7768		1.7776
H18	7.5255	8.4444	6.0612	6.2315	6.2315	4.7609	4.9236	4.9236	3.5228	3.7958	3.7958	2.1950	2.5229	2.5229	1.0954	1.7776	1.7776

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	109.679	S1	C3	H5	109.679
S1	C3	C6	109.075	H2	S1	C3	96.909
C3	C6	H7	109.302	C3	C6	H8	109.302
C3	C6	C9	111.462	H4	C3	H5	109.251
H4	C3	C6	109.572	H5	C3	C6	109.572
C6	C9	H10	109.318	C6	C9	H11	109.318
C6	C9	C12	112.289	H7	C6	H8	107.853
H7	C6	C9	109.424	H8	C6	C9	109.424
C9	C12	H13	108.990	C9	C12	H14	108.990
C9	C12	C15	111.981	H10	C9	H11	107.516
H10	C9	C12	109.142	H11	C9	C12	109.142
C12	C15	H16	110.283	C12	C15	H17	110.283
C12	C15	H18	110.980	H13	C12	H14	107.425
H13	C12	C15	109.672	H14	C12	C15	109.672
H16	C15	H17	108.347	H16	C15	H18	108.437
H17	C15	H18	108.437

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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