CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-594.934293
Energy at 298.15K	-594.947206
HF Energy	-593.895735
Nuclear repulsion energy	288.012211

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	2999	32.31
2	A'	3099	2935	37.60
3	A'	3079	2916	44.31
4	A'	3076	2913	28.12
5	A'	3073	2911	5.38
6	A'	3059	2898	8.06
7	A'	2682	2540	13.26
8	A'	1550	1468	12.56
9	A'	1540	1459	0.45
10	A'	1530	1449	2.00
11	A'	1526	1445	0.58
12	A'	1521	1441	1.98
13	A'	1450	1373	7.03
14	A'	1433	1357	0.46
15	A'	1404	1330	14.70
16	A'	1344	1273	17.75
17	A'	1275	1208	6.95
18	A'	1165	1104	5.17
19	A'	1110	1051	0.05
20	A'	1100	1042	1.30
21	A'	1062	1006	0.66
22	A'	934	884	0.79
23	A'	890	843	2.51
24	A'	784	743	1.62
25	A'	449	425	1.08
26	A'	356	337	0.41
27	A'	254	241	1.01
28	A'	117	111	1.09
29	A"	3166	2998	60.39
30	A"	3164	2997	14.96
31	A"	3136	2970	27.83
32	A"	3123	2957	3.73
33	A"	3102	2938	1.71
34	A"	1542	1460	10.23
35	A"	1367	1294	1.45
36	A"	1364	1292	0.08
37	A"	1321	1252	0.60
38	A"	1254	1188	0.53
39	A"	1123	1064	5.06
40	A"	993	941	0.34
41	A"	867	821	2.55
42	A"	777	736	0.45
43	A"	739	700	5.07
44	A"	252	239	0.04
45	A"	171	162	15.52
46	A"	141	134	6.97
47	A"	98	92	4.29
48	A"	64	61	2.63

Unscaled Zero Point Vibrational Energy (zpe) 35896.0 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 33997.1 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=FULL/6-311G*

A	B	C
0.47761	0.02689	0.02608

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.383	1.688	0.000
H2	-3.627	1.180	0.000
C3	-1.500	0.095	0.000
H4	-1.774	-0.478	0.888
H5	-1.774	-0.478	-0.888
C6	0.000	0.358	0.000
H7	0.264	0.955	-0.880
H8	0.264	0.955	0.880
C9	0.812	-0.934	0.000
H10	0.543	-1.534	0.879
H11	0.543	-1.534	-0.879
C12	2.318	-0.690	0.000
H13	2.583	-0.089	0.878
H14	2.583	-0.089	-0.878
C15	3.124	-1.985	0.000
H16	2.896	-2.587	0.883
H17	2.896	-2.587	-0.883
H18	4.199	-1.788	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		1.3443	1.8212	2.4190	2.4190	2.7288	2.8844	2.8844	4.1331	4.4403	4.4403	5.2680	5.3470	5.3470	6.6196	6.8498	6.8498	7.4435
H2	1.3443		2.3884	2.6406	2.6406	3.7195	3.9965	3.9965	4.9171	5.0533	5.0533	6.2327	6.3997	6.3997	7.4569	7.5844	7.5844	8.3706
C3	1.8212	2.3884		1.0925	1.0925	1.5226	2.1508	2.1508	2.5304	2.7571	2.7571	3.8977	4.1804	4.1804	5.0704	5.2244	5.2244	6.0020
H4	2.4190	2.6406	1.0925		1.7770	2.1534	3.0559	2.4920	2.7723	2.5471	3.1003	4.1933	4.3752	4.7182	5.2018	5.1243	5.4218	6.1798
H5	2.4190	2.6406	1.0925	1.7770		2.1534	2.4920	3.0559	2.7723	3.1003	2.5471	4.1933	4.7182	4.3752	5.2018	5.4218	5.1243	6.1798
C6	2.7288	3.7195	1.5226	2.1534	2.1534		1.0959	1.0959	1.5263	2.1559	2.1559	2.5439	2.7648	2.7648	3.9052	4.2237	4.2237	4.7158
H7	2.8844	3.9965	2.1508	3.0559	2.4920	1.0959		1.7606	2.1550	3.0606	2.5043	2.7744	3.0915	2.5431	4.1948	4.7518	4.4126	4.8766
H8	2.8844	3.9965	2.1508	2.4920	3.0559	1.0959	1.7606		2.1550	2.5043	3.0606	2.7744	2.5431	3.0915	4.1948	4.4126	4.7518	4.8766
C9	4.1331	4.9171	2.5304	2.7723	2.7723	1.5263	2.1550	2.1550		1.0974	1.0974	1.5263	2.1504	2.1504	2.5400	2.8026	2.8026	3.4934
H10	4.4403	5.0533	2.7571	2.5471	3.1003	2.1559	3.0606	2.5043	1.0974		1.7583	2.1530	2.4999	3.0554	2.7636	2.5772	3.1221	3.7686
H11	4.4403	5.0533	2.7571	3.1003	2.5471	2.1559	2.5043	3.0606	1.0974	1.7583		2.1530	3.0554	2.4999	2.7636	3.1221	2.5772	3.7686
C12	5.2680	6.2327	3.8977	4.1933	4.1933	2.5439	2.7744	2.7744	1.5263	2.1530	2.1530		1.0960	1.0960	1.5257	2.1714	2.1714	2.1783
H13	5.3470	6.3997	4.1804	4.3752	4.7182	2.7648	3.0915	2.5431	2.1504	2.4999	3.0554	1.0960		1.7552	2.1581	2.5180	3.0725	2.5036
H14	5.3470	6.3997	4.1804	4.7182	4.3752	2.7648	2.5431	3.0915	2.1504	3.0554	2.4999	1.0960	1.7552		2.1581	3.0725	2.5180	2.5036
C15	6.6196	7.4569	5.0704	5.2018	5.2018	3.9052	4.1948	4.1948	2.5400	2.7636	2.7636	1.5257	2.1581	2.1581		1.0933	1.0933	1.0927
H16	6.8498	7.5844	5.2244	5.1243	5.4218	4.2237	4.7518	4.4126	2.8026	2.5772	3.1221	2.1714	2.5180	3.0725	1.0933		1.7661	1.7659
H17	6.8498	7.5844	5.2244	5.4218	5.1243	4.2237	4.4126	4.7518	2.8026	3.1221	2.5772	2.1714	3.0725	2.5180	1.0933	1.7661		1.7659
H18	7.4435	8.3706	6.0020	6.1798	6.1798	4.7158	4.8766	4.8766	3.4934	3.7686	3.7686	2.1783	2.5036	2.5036	1.0927	1.7659	1.7659

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	109.696	S1	C3	H5	109.696
S1	C3	C6	109.065	H2	S1	C3	96.806
C3	C6	H7	109.366	C3	C6	H8	109.366
C3	C6	C9	112.190	H4	C3	H5	108.833
H4	C3	C6	109.770	H5	C3	C6	109.770
C6	C9	H10	109.427	C6	C9	H11	109.427
C6	C9	C12	112.895	H7	C6	H8	106.888
H7	C6	C9	109.443	H8	C6	C9	109.443
C9	C12	H13	109.073	C9	C12	H14	109.073
C9	C12	C15	112.665	H10	C9	H11	106.479
H10	C9	C12	109.205	H11	C9	C12	109.205
C12	C15	H16	110.936	C12	C15	H17	110.936
C12	C15	H18	111.522	H13	C12	H14	106.396
H13	C12	C15	109.717	H14	C12	C15	109.717
H16	C15	H17	107.741	H16	C15	H18	107.771
H17	C15	H18	107.771

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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