CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-45.174380
Energy at 298.15K	-45.187193
HF Energy	-44.377352
Nuclear repulsion energy	135.362165

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3007	41.08
2	A'	3086	2940	44.46
3	A'	3067	2922	38.58
4	A'	3061	2916	10.34
5	A'	3059	2914	44.81
6	A'	3046	2903	11.62
7	A'	2706	2579	10.43
8	A'	1548	1475	8.68
9	A'	1538	1465	0.08
10	A'	1527	1455	2.52
11	A'	1525	1453	0.94
12	A'	1522	1450	0.89
13	A'	1446	1378	4.56
14	A'	1432	1365	0.22
15	A'	1400	1334	14.56
16	A'	1334	1271	15.37
17	A'	1261	1201	10.56
18	A'	1154	1100	3.44
19	A'	1097	1045	0.13
20	A'	1084	1033	0.99
21	A'	1048	999	0.33
22	A'	920	877	0.48
23	A'	878	836	2.00
24	A'	772	736	2.63
25	A'	441	420	1.32
26	A'	350	333	0.33
27	A'	250	238	1.20
28	A'	114	109	1.16
29	A"	3159	3010	54.11
30	A"	3155	3006	44.88
31	A"	3130	2982	28.24
32	A"	3116	2969	5.88
33	A"	3095	2949	2.39
34	A"	1538	1465	8.39
35	A"	1351	1287	1.31
36	A"	1348	1285	0.07
37	A"	1307	1245	0.15
38	A"	1246	1187	0.45
39	A"	1101	1049	2.62
40	A"	977	931	0.11
41	A"	855	814	1.07
42	A"	766	730	0.17
43	A"	726	692	3.37
44	A"	245	233	0.03
45	A"	174	166	17.38
46	A"	137	130	4.17
47	A"	94	89	2.58
48	A"	60	57	2.86

Unscaled Zero Point Vibrational Energy (zpe) 35699.5 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 34014.4 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/CEP-121G*

A	B	C
0.47191	0.02650	0.02569

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-1.398	3.117	0.000
H2	-2.736	3.305	0.000
C3	-1.440	1.277	0.000
H4	-1.967	0.923	0.892
H5	-1.967	0.923	-0.892
C6	0.000	0.746	0.000
H7	0.528	1.125	-0.885
H8	0.528	1.125	0.885
C9	0.044	-0.792	0.000
H10	-0.489	-1.172	0.884
H11	-0.489	-1.172	-0.884
C12	1.478	-1.347	0.000
H13	2.009	-0.964	0.882
H14	2.009	-0.964	-0.882
C15	1.516	-2.884	0.000
H16	1.011	-3.285	0.887
H17	1.011	-3.285	-0.887
H18	2.546	-3.258	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		1.3519	1.8401	2.4356	2.4356	2.7523	2.9079	2.9079	4.1660	4.4716	4.4716	5.3096	5.3885	5.3885	6.6709	6.8965	6.8965	7.4960
H2	1.3519		2.4071	2.6574	2.6574	3.7469	4.0236	4.0236	4.9515	5.0864	5.0864	6.2772	6.4439	6.4439	7.5095	7.6322	7.6322	8.4250
C3	1.8401	2.4071		1.0953	1.0953	1.5347	2.1627	2.1627	2.5461	2.7713	2.7713	3.9242	4.2066	4.2066	5.1043	5.2535	5.2535	6.0377
H4	2.4356	2.6574	1.0953		1.7845	2.1675	3.0700	2.5033	2.7899	2.5638	3.1188	4.2215	4.4016	4.7458	5.2371	5.1550	5.4533	6.2169
H5	2.4356	2.6574	1.0953	1.7845		2.1675	2.5033	3.0700	2.7899	3.1188	2.5638	4.2215	4.7458	4.4016	5.2371	5.4533	5.1550	6.2169
C6	2.7523	3.7469	1.5347	2.1675	2.1675		1.0981	1.0981	1.5382	2.1670	2.1670	2.5618	2.7817	2.7817	3.9338	4.2485	4.2485	4.7447
H7	2.9079	4.0236	2.1627	3.0700	2.5033	1.0981		1.7699	2.1662	3.0721	2.5119	2.7922	3.1117	2.5611	4.2232	4.7767	4.4360	4.9062
H8	2.9079	4.0236	2.1627	2.5033	3.0700	1.0981	1.7699		2.1662	2.5119	3.0721	2.7922	2.5611	3.1117	4.2232	4.4360	4.7767	4.9062
C9	4.1660	4.9515	2.5461	2.7899	2.7899	1.5382	2.1662	2.1662		1.0998	1.0998	1.5378	2.1609	2.1609	2.5583	2.8166	2.8166	3.5130
H10	4.4716	5.0864	2.7713	2.5638	3.1188	2.1670	3.0721	2.5119	1.0998		1.7673	2.1640	2.5070	3.0665	2.7813	2.5912	3.1382	3.7877
H11	4.4716	5.0864	2.7713	3.1188	2.5638	2.1670	2.5119	3.0721	1.0998	1.7673		2.1640	3.0665	2.5070	2.7813	3.1382	2.5912	3.7877
C12	5.3096	6.2772	3.9242	4.2215	4.2215	2.5618	2.7922	2.7922	1.5378	2.1640	2.1640		1.0985	1.0985	1.5381	2.1817	2.1817	2.1895
H13	5.3885	6.4439	4.2066	4.4016	4.7458	2.7817	3.1117	2.5611	2.1609	2.5070	3.0665	1.0985		1.7646	2.1700	2.5261	3.0839	2.5160
H14	5.3885	6.4439	4.2066	4.7458	4.4016	2.7817	2.5611	3.1117	2.1609	3.0665	2.5070	1.0985	1.7646		2.1700	3.0839	2.5261	2.5160
C15	6.6709	7.5095	5.1043	5.2371	5.2371	3.9338	4.2232	4.2232	2.5583	2.7813	2.7813	1.5381	2.1700	2.1700		1.0962	1.0962	1.0955
H16	6.8965	7.6322	5.2535	5.1550	5.4533	4.2485	4.7767	4.4360	2.8166	2.5912	3.1382	2.1817	2.5261	3.0839	1.0962		1.7733	1.7729
H17	6.8965	7.6322	5.2535	5.4533	5.1550	4.2485	4.4360	4.7767	2.8166	3.1382	2.5912	2.1817	3.0839	2.5261	1.0962	1.7733		1.7729
H18	7.4960	8.4250	6.0377	6.2169	6.2169	4.7447	4.9062	4.9062	3.5130	3.7877	3.7877	2.1895	2.5160	2.5160	1.0955	1.7729	1.7729

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	109.516	S1	C3	H5	109.516
S1	C3	C6	108.947	H2	S1	C3	96.705
C3	C6	H7	109.341	C3	C6	H8	109.341
C3	C6	C9	111.902	H4	C3	H5	109.098
H4	C3	C6	109.876	H5	C3	C6	109.876
C6	C9	H10	109.341	C6	C9	H11	109.341
C6	C9	C12	112.787	H7	C6	H8	107.399
H7	C6	C9	109.375	H8	C6	C9	109.375
C9	C12	H13	108.967	C9	C12	H14	108.967
C9	C12	C15	112.551	H10	C9	H11	106.931
H10	C9	C12	109.135	H11	C9	C12	109.135
C12	C15	H16	110.711	C12	C15	H17	110.711
C12	C15	H18	111.369	H13	C12	H14	106.881
H13	C12	C15	109.655	H14	C12	C15	109.655
H16	C15	H17	107.969	H16	C15	H18	107.975
H17	C15	H18	107.975

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/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: MP2/CEP-121G*

States and conformations

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