CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-44.698012
Energy at 298.15K	-44.710669
HF Energy	-44.235821
Nuclear repulsion energy	132.492326

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-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3021	71.14
2	A'	3069	2965	62.74
3	A'	3046	2943	43.48
4	A'	3034	2932	33.83
5	A'	3024	2922	70.71
6	A'	3022	2920	13.14
7	A'	2520	2435	64.65
8	A'	1536	1484	8.55
9	A'	1528	1477	0.51
10	A'	1522	1471	0.51
11	A'	1519	1467	0.39
12	A'	1503	1452	1.96
13	A'	1452	1403	3.80
14	A'	1433	1385	0.30
15	A'	1420	1372	12.11
16	A'	1369	1322	23.90
17	A'	1293	1249	11.75
18	A'	1147	1108	7.03
19	A'	1088	1052	0.04
20	A'	1075	1039	1.86
21	A'	1026	991	0.92
22	A'	909	878	0.89
23	A'	835	807	5.02
24	A'	709	685	4.14
25	A'	428	414	2.04
26	A'	338	326	0.36
27	A'	238	230	1.85
28	A'	109	105	1.31
29	A"	3155	3049	71.77
30	A"	3129	3024	144.67
31	A"	3116	3011	22.10
32	A"	3097	2993	15.45
33	A"	3079	2975	2.55
34	A"	1528	1477	8.05
35	A"	1352	1306	0.99
36	A"	1347	1302	0.09
37	A"	1318	1273	0.13
38	A"	1262	1219	0.00
39	A"	1103	1066	3.12
40	A"	998	964	0.33
41	A"	877	848	3.26
42	A"	792	766	0.88
43	A"	748	723	6.97
44	A"	225	217	0.01
45	A"	153	148	15.28
46	A"	127	123	9.14
47	A"	94	91	6.40
48	A"	59	57	3.71

Unscaled Zero Point Vibrational Energy (zpe) 35436.3 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 34242.1 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/CEP-31G

A	B	C
0.45168	0.02521	0.02444

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.514	1.692	0.000
H2	-3.779	1.123	0.000
C3	-1.529	0.039	0.000
H4	-1.804	-0.537	0.908
H5	-1.804	-0.537	-0.908
C6	0.000	0.361	0.000
H7	0.255	0.968	-0.899
H8	0.255	0.968	0.899
C9	0.867	-0.948	0.000
H10	0.614	-1.560	0.898
H11	0.614	-1.560	-0.898
C12	2.409	-0.651	0.000
H13	2.659	-0.038	0.897
H14	2.659	-0.038	-0.897
C15	3.270	-1.964	0.000
H16	3.046	-2.578	0.900
H17	3.046	-2.578	-0.900
H18	4.357	-1.731	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		1.3873	1.9237	2.5094	2.5094	2.8445	2.9993	2.9993	4.2896	4.6006	4.6006	5.4519	5.5281	5.5281	6.8426	7.0685	7.0685	7.6766
H2	1.3873		2.4973	2.7354	2.7354	3.8551	4.1355	4.1355	5.0870	5.2253	5.2253	6.4373	6.6036	6.6036	7.6955	7.8165	7.8165	8.6223
C3	1.9237	2.4973		1.1099	1.1099	1.5626	2.2026	2.2026	2.5919	2.8210	2.8210	3.9982	4.2843	4.2843	5.2006	5.3478	5.3478	6.1468
H4	2.5094	2.7354	1.1099		1.8160	2.2100	3.1249	2.5497	2.8509	2.6250	3.1865	4.3108	4.4909	4.8400	5.3482	5.2622	5.5640	6.3407
H5	2.5094	2.7354	1.1099	1.8160		2.2100	2.5497	3.1249	2.8509	3.1865	2.6250	4.3108	4.8400	4.4909	5.3482	5.5640	5.2622	6.3407
C6	2.8445	3.8551	1.5626	2.2100	2.2100		1.1138	1.1138	1.5701	2.2079	2.2079	2.6129	2.8348	2.8348	4.0125	4.3280	4.3280	4.8335
H7	2.9993	4.1355	2.2026	3.1249	2.5497	1.1138		1.7973	2.2029	3.1225	2.5535	2.8408	3.1653	2.6068	4.3010	4.8587	4.5136	4.9925
H8	2.9993	4.1355	2.2026	2.5497	3.1249	1.1138	1.7973		2.2029	2.5535	3.1225	2.8408	2.6068	3.1653	4.3010	4.5136	4.8587	4.9925
C9	4.2896	5.0870	2.5919	2.8509	2.8509	1.5701	2.2029	2.2029		1.1165	1.1165	1.5699	2.2008	2.2008	2.6088	2.8666	2.8666	3.5765
H10	4.6006	5.2253	2.8210	2.6250	3.1865	2.2079	3.1225	2.5535	1.1165		1.7968	2.2038	2.5499	3.1184	2.8330	2.6372	3.1919	3.8533
H11	4.6006	5.2253	2.8210	3.1865	2.6250	2.2079	2.5535	3.1225	1.1165	1.7968		2.2038	3.1184	2.5499	2.8330	3.1919	2.6372	3.8533
C12	5.4519	6.4373	3.9982	4.3108	4.3108	2.6129	2.8408	2.8408	1.5699	2.2038	2.2038		1.1147	1.1147	1.5704	2.2208	2.2208	2.2277
H13	5.5281	6.6036	4.2843	4.4909	4.8400	2.8348	3.1653	2.6068	2.2008	2.5499	3.1184	1.1147		1.7934	2.2108	2.5700	3.1357	2.5601
H14	5.5281	6.6036	4.2843	4.8400	4.4909	2.8348	2.6068	3.1653	2.2008	3.1184	2.5499	1.1147	1.7934		2.2108	3.1357	2.5700	2.5601
C15	6.8426	7.6955	5.2006	5.3482	5.3482	4.0125	4.3010	4.3010	2.6088	2.8330	2.8330	1.5704	2.2108	2.2108		1.1123	1.1123	1.1116
H16	7.0685	7.8165	5.3478	5.2622	5.5640	4.3280	4.8587	4.5136	2.8666	2.6372	3.1919	2.2208	2.5700	3.1357	1.1123		1.7998	1.8014
H17	7.0685	7.8165	5.3478	5.5640	5.2622	4.3280	4.5136	4.8587	2.8666	3.1919	2.6372	2.2208	3.1357	2.5700	1.1123	1.7998		1.8014
H18	7.6766	8.6223	6.1468	6.3407	6.3407	4.8335	4.9925	4.9925	3.5765	3.8533	3.8533	2.2277	2.5601	2.5601	1.1116	1.8014	1.8014

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	108.634	S1	C3	H5	108.634
S1	C3	C6	108.910	H2	S1	C3	96.573
C3	C6	H7	109.620	C3	C6	H8	109.620
C3	C6	C9	111.655	H4	C3	H5	109.779
H4	C3	C6	110.419	H5	C3	C6	110.419
C6	C9	H10	109.375	C6	C9	H11	109.375
C6	C9	C12	112.638	H7	C6	H8	107.569
H7	C6	C9	109.142	H8	C6	C9	109.142
C9	C12	H13	108.944	C9	C12	H14	108.944
C9	C12	C15	112.352	H10	C9	H11	107.154
H10	C9	C12	109.074	H11	C9	C12	109.074
C12	C15	H16	110.589	C12	C15	H17	110.589
C12	C15	H18	111.171	H13	C12	H14	107.108
H13	C12	C15	109.674	H14	C12	C15	109.674
H16	C15	H17	107.999	H16	C15	H18	108.192
H17	C15	H18	108.192

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-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: MP2/CEP-31G

States and conformations

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