CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-596.070236
Energy at 298.15K	-596.083074
HF Energy	-596.070236
Nuclear repulsion energy	286.707167

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	2985	39.22
2	A'	3051	2951	33.26
3	A'	3022	2924	45.91
4	A'	3018	2920	33.56
5	A'	3009	2912	14.77
6	A'	2998	2901	6.26
7	A'	2676	2589	4.54
8	A'	1515	1465	8.61
9	A'	1504	1455	0.18
10	A'	1493	1444	1.73
11	A'	1488	1440	1.38
12	A'	1486	1437	0.38
13	A'	1419	1373	2.01
14	A'	1401	1355	0.24
15	A'	1378	1333	7.07
16	A'	1314	1271	5.56
17	A'	1248	1208	18.63
18	A'	1136	1099	2.78
19	A'	1063	1028	0.23
20	A'	1054	1020	0.80
21	A'	1020	986	0.18
22	A'	906	876	0.48
23	A'	859	831	0.69
24	A'	727	704	4.80
25	A'	438	424	1.23
26	A'	347	335	0.23
27	A'	246	238	0.95
28	A'	118	114	0.96
29	A"	3099	2998	20.70
30	A"	3080	2980	58.98
31	A"	3054	2955	32.84
32	A"	3037	2938	4.74
33	A"	3017	2919	0.84
34	A"	1502	1453	6.98
35	A"	1337	1294	0.29
36	A"	1333	1290	0.42
37	A"	1288	1247	0.11
38	A"	1225	1185	0.19
39	A"	1081	1046	1.58
40	A"	968	936	0.08
41	A"	846	818	1.36
42	A"	762	737	0.08
43	A"	734	710	3.94
44	A"	246	238	0.01
45	A"	184	178	10.82
46	A"	145	140	1.18
47	A"	99	96	1.82
48	A"	65	62	1.81

Unscaled Zero Point Vibrational Energy (zpe) 35059.7 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 33920.3 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 B3LYP/aug-cc-pVTZ

A	B	C
0.47958	0.02651	0.02572

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.426	1.669	0.000
H2	-3.664	1.144	0.000
C3	-1.499	0.076	0.000
H4	-1.782	-0.493	0.885
H5	-1.782	-0.493	-0.885
C6	0.000	0.356	0.000
H7	0.255	0.957	-0.876
H8	0.255	0.957	0.876
C9	0.833	-0.928	0.000
H10	0.571	-1.531	0.876
H11	0.571	-1.531	-0.876
C12	2.340	-0.670	0.000
H13	2.601	-0.067	0.874
H14	2.601	-0.067	-0.874
C15	3.168	-1.954	0.000
H16	2.953	-2.562	0.881
H17	2.953	-2.562	-0.881
H18	4.237	-1.737	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		1.3450	1.8432	2.4232	2.4232	2.7590	2.9097	2.9097	4.1671	4.4708	4.4708	5.3094	5.3904	5.3904	6.6649	6.9001	6.9001	7.4835
H2	1.3450		2.4143	2.6468	2.6468	3.7482	4.0210	4.0210	4.9512	5.0849	5.0849	6.2724	6.4413	6.4413	7.5018	7.6352	7.6352	8.4103
C3	1.8432	2.4143		1.0891	1.0891	1.5248	2.1501	2.1501	2.5386	2.7627	2.7627	3.9108	4.1949	4.1949	5.0893	5.2492	5.2492	6.0158
H4	2.4232	2.6468	1.0891		1.7691	2.1625	3.0584	2.5007	2.7940	2.5712	3.1159	4.2192	4.4036	4.7419	5.2361	5.1669	5.4602	6.2094
H5	2.4232	2.6468	1.0891	1.7691		2.1625	2.5007	3.0584	2.7940	3.1159	2.5712	4.2192	4.7419	4.4036	5.2361	5.4602	5.1669	6.2094
C6	2.7590	3.7482	1.5248	2.1625	2.1625		1.0934	1.0934	1.5299	2.1567	2.1567	2.5550	2.7767	2.7767	3.9204	4.2435	4.2435	4.7257
H7	2.9097	4.0210	2.1501	3.0584	2.5007	1.0934		1.7527	2.1577	3.0595	2.5083	2.7862	3.1012	2.5599	4.2102	4.7696	4.4341	4.8869
H8	2.9097	4.0210	2.1501	2.5007	3.0584	1.0934	1.7527		2.1577	2.5083	3.0595	2.7862	2.5599	3.1012	4.2102	4.4341	4.7696	4.8869
C9	4.1671	4.9512	2.5386	2.7940	2.7940	1.5299	2.1577	2.1577		1.0949	1.0949	1.5292	2.1526	2.1526	2.5508	2.8180	2.8180	3.4993
H10	4.4708	5.0849	2.7627	2.5712	3.1159	2.1567	3.0595	2.5083	1.0949		1.7510	2.1535	2.5032	3.0542	2.7734	2.5957	3.1342	3.7752
H11	4.4708	5.0849	2.7627	3.1159	2.5712	2.1567	2.5083	3.0595	1.0949	1.7510		2.1535	3.0542	2.5032	2.7734	3.1342	2.5957	3.7752
C12	5.3094	6.2724	3.9108	4.2192	4.2192	2.5550	2.7862	2.7862	1.5292	2.1535	2.1535		1.0939	1.0939	1.5272	2.1747	2.1747	2.1765
H13	5.3904	6.4413	4.1949	4.4036	4.7419	2.7767	3.1012	2.5599	2.1526	2.5032	3.0542	1.0939		1.7486	2.1550	2.5192	3.0704	2.4957
H14	5.3904	6.4413	4.1949	4.7419	4.4036	2.7767	2.5599	3.1012	2.1526	3.0542	2.5032	1.0939	1.7486		2.1550	3.0704	2.5192	2.4957
C15	6.6649	7.5018	5.0893	5.2361	5.2361	3.9204	4.2102	4.2102	2.5508	2.7734	2.7734	1.5272	2.1550	2.1550		1.0919	1.0919	1.0907
H16	6.9001	7.6352	5.2492	5.1669	5.4602	4.2435	4.7696	4.4341	2.8180	2.5957	3.1342	2.1747	2.5192	3.0704	1.0919		1.7619	1.7622
H17	6.9001	7.6352	5.2492	5.4602	5.1669	4.2435	4.4341	4.7696	2.8180	3.1342	2.5957	2.1747	3.0704	2.5192	1.0919	1.7619		1.7622
H18	7.4835	8.4103	6.0158	6.2094	6.2094	4.7257	4.8869	4.8869	3.4993	3.7752	3.7752	2.1765	2.4957	2.4957	1.0907	1.7622	1.7622

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	108.715	S1	C3	H5	108.715
S1	C3	C6	109.645	H2	S1	C3	97.213
C3	C6	H7	109.305	C3	C6	H8	109.305
C3	C6	C9	112.410	H4	C3	H5	108.628
H4	C3	C6	110.545	H5	C3	C6	110.545
C6	C9	H10	109.382	C6	C9	H11	109.382
C6	C9	C12	113.277	H7	C6	H8	106.545
H7	C6	C9	109.552	H8	C6	C9	109.552
C9	C12	H13	109.171	C9	C12	H14	109.171
C9	C12	C15	113.144	H10	C9	H11	106.188
H10	C9	C12	109.183	H11	C9	C12	109.183
C12	C15	H16	111.169	C12	C15	H17	111.169
C12	C15	H18	111.387	H13	C12	H14	106.122
H13	C12	C15	109.495	H14	C12	C15	109.495
H16	C15	H17	107.567	H16	C15	H18	107.683
H17	C15	H18	107.683

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

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