CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-594.682156
Energy at 298.15K	-594.695123
HF Energy	-593.839079
Nuclear repulsion energy	287.171471

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	2983	33.05
2	A'	3126	2934	29.85
3	A'	3097	2906	37.01
4	A'	3096	2906	20.91
5	A'	3088	2898	17.10
6	A'	3074	2886	8.57
7	A'	2751	2582	24.43
8	A'	1575	1479	6.24
9	A'	1566	1469	0.08
10	A'	1556	1460	4.54
11	A'	1555	1459	0.34
12	A'	1551	1456	0.25
13	A'	1477	1386	3.12
14	A'	1471	1381	1.79
15	A'	1432	1344	11.96
16	A'	1363	1279	12.32
17	A'	1292	1213	10.66
18	A'	1179	1107	4.01
19	A'	1117	1048	0.09
20	A'	1107	1039	0.46
21	A'	1071	1005	0.59
22	A'	943	885	0.46
23	A'	904	849	3.07
24	A'	785	737	1.92
25	A'	452	425	1.20
26	A'	358	336	0.39
27	A'	256	240	1.16
28	A'	118	111	1.12
29	A"	3183	2987	27.19
30	A"	3173	2978	44.88
31	A"	3143	2950	33.92
32	A"	3128	2936	7.32
33	A"	3107	2917	1.64
34	A"	1560	1464	7.13
35	A"	1375	1290	1.10
36	A"	1372	1287	0.01
37	A"	1334	1252	0.20
38	A"	1274	1196	0.17
39	A"	1132	1063	2.11
40	A"	1002	941	0.04
41	A"	876	822	1.40
42	A"	786	737	0.07
43	A"	752	706	4.01
44	A"	255	240	0.03
45	A"	186	175	16.94
46	A"	146	137	2.96
47	A"	102	96	3.70
48	A"	66	62	2.06

Unscaled Zero Point Vibrational Energy (zpe) 36243.9 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 34018.5 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 MP3/6-31G*

A	B	C
0.47754	0.02669	0.02588

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

Geometric Data calculated at MP3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.424	1.653	0.000
H2	-3.656	1.114	0.000
C3	-1.500	0.075	0.000
H4	-1.768	-0.505	0.887
H5	-1.768	-0.505	-0.887
C6	0.000	0.361	0.000
H7	0.256	0.964	-0.880
H8	0.256	0.964	0.880
C9	0.831	-0.923	0.000
H10	0.570	-1.528	0.879
H11	0.570	-1.528	-0.879
C12	2.337	-0.656	0.000
H13	2.596	-0.051	0.878
H14	2.596	-0.051	-0.878
C15	3.165	-1.941	0.000
H16	2.945	-2.548	0.885
H17	2.945	-2.548	-0.885
H18	4.238	-1.724	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		1.3448	1.8293	2.4243	2.4243	2.7471	2.9036	2.9036	4.1517	4.4567	4.4567	5.2921	5.3735	5.3735	6.6454	6.8746	6.8746	7.4689
H2	1.3448		2.3933	2.6404	2.6404	3.7325	4.0120	4.0120	4.9278	5.0610	5.0610	6.2491	6.4195	6.4195	7.4739	7.6001	7.6001	8.3881
C3	1.8293	2.3933		1.0934	1.0934	1.5267	2.1555	2.1555	2.5357	2.7619	2.7619	3.9061	4.1905	4.1905	5.0819	5.2361	5.2361	6.0128
H4	2.4243	2.6404	1.0934		1.7739	2.1596	3.0623	2.5010	2.7783	2.5525	3.1041	4.2030	4.3877	4.7294	5.2141	5.1367	5.4337	6.1922
H5	2.4243	2.6404	1.0934	1.7739		2.1596	2.5010	3.0623	2.7783	3.1041	2.5525	4.2030	4.7294	4.3877	5.2141	5.4337	5.1367	6.1922
C6	2.7471	3.7325	1.5267	2.1596	2.1596		1.0972	1.0972	1.5296	2.1603	2.1603	2.5491	2.7711	2.7711	3.9138	4.2328	4.2328	4.7227
H7	2.9036	4.0120	2.1555	3.0623	2.5010	1.0972		1.7604	2.1603	3.0668	2.5117	2.7809	3.0981	2.5507	4.2047	4.7624	4.4233	4.8841
H8	2.9036	4.0120	2.1555	2.5010	3.0623	1.0972	1.7604		2.1603	2.5117	3.0668	2.7809	2.5507	3.0981	4.2047	4.4233	4.7624	4.8841
C9	4.1517	4.9278	2.5357	2.7783	2.7783	1.5296	2.1603	2.1603		1.0988	1.0988	1.5294	2.1554	2.1554	2.5462	2.8089	2.8089	3.4992
H10	4.4567	5.0610	2.7619	2.5525	3.1041	2.1603	3.0668	2.5117	1.0988		1.7589	2.1576	2.5069	3.0617	2.7708	2.5843	3.1290	3.7764
H11	4.4567	5.0610	2.7619	3.1041	2.5525	2.1603	2.5117	3.0668	1.0988	1.7589		2.1576	3.0617	2.5069	2.7708	3.1290	2.5843	3.7764
C12	5.2921	6.2491	3.9061	4.2030	4.2030	2.5491	2.7809	2.7809	1.5294	2.1576	2.1576		1.0977	1.0977	1.5284	2.1749	2.1749	2.1796
H13	5.3735	6.4195	4.1905	4.3877	4.7294	2.7711	3.0981	2.5507	2.1554	2.5069	3.0617	1.0977		1.7566	2.1608	2.5215	3.0767	2.5031
H14	5.3735	6.4195	4.1905	4.7294	4.3877	2.7711	2.5507	3.0981	2.1554	3.0617	2.5069	1.0977	1.7566		2.1608	3.0767	2.5215	2.5031
C15	6.6454	7.4739	5.0819	5.2141	5.2141	3.9138	4.2047	4.2047	2.5462	2.7708	2.7708	1.5284	2.1608	2.1608		1.0953	1.0953	1.0944
H16	6.8746	7.6001	5.2361	5.1367	5.4337	4.2328	4.7624	4.4233	2.8089	2.5843	3.1290	2.1749	2.5215	3.0767	1.0953		1.7695	1.7704
H17	6.8746	7.6001	5.2361	5.4337	5.1367	4.2328	4.4233	4.7624	2.8089	3.1290	2.5843	2.1749	3.0767	2.5215	1.0953	1.7695		1.7704
H18	7.4689	8.3881	6.0128	6.1922	6.1922	4.7227	4.8841	4.8841	3.4992	3.7764	3.7764	2.1796	2.5031	2.5031	1.0944	1.7704	1.7704

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	109.506	S1	C3	H5	109.506
S1	C3	C6	109.554	H2	S1	C3	96.693
C3	C6	H7	109.379	C3	C6	H8	109.379
C3	C6	C9	112.126	H4	C3	H5	108.424
H4	C3	C6	109.916	H5	C3	C6	109.916
C6	C9	H10	109.454	C6	C9	H11	109.454
C6	C9	C12	112.877	H7	C6	H8	106.696
H7	C6	C9	109.556	H8	C6	C9	109.556
C9	C12	H13	109.152	C9	C12	H14	109.152
C9	C12	C15	112.752	H10	C9	H11	106.324
H10	C9	C12	109.260	H11	C9	C12	109.260
C12	C15	H16	110.905	C12	C15	H17	110.905
C12	C15	H18	111.331	H13	C12	H14	106.288
H13	C12	C15	109.644	H14	C12	C15	109.644
H16	C15	H17	107.757	H16	C15	H18	107.897
H17	C15	H18	107.897

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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