CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-595.009505
Energy at 298.15K	-595.022392
Nuclear repulsion energy	288.600385

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3002	27.60
2	A'	3094	2938	28.94
3	A'	3071	2916	55.16
4	A'	3069	2914	17.94
5	A'	3066	2911	0.08
6	A'	3051	2896	6.85
7	A'	2764	2625	2.61
8	A'	1523	1446	7.40
9	A'	1513	1437	1.31
10	A'	1502	1426	1.47
11	A'	1495	1419	1.68
12	A'	1493	1418	0.04
13	A'	1416	1344	3.14
14	A'	1400	1330	0.04
15	A'	1369	1300	7.13
16	A'	1305	1239	7.90
17	A'	1243	1180	12.32
18	A'	1151	1093	2.82
19	A'	1098	1042	0.12
20	A'	1084	1029	0.64
21	A'	1049	996	0.21
22	A'	922	875	0.61
23	A'	870	826	1.16
24	A'	771	732	2.33
25	A'	438	416	0.97
26	A'	348	331	0.26
27	A'	247	235	0.89
28	A'	112	106	0.89
29	A"	3158	2998	29.40
30	A"	3156	2997	27.28
31	A"	3125	2967	30.00
32	A"	3113	2955	0.96
33	A"	3092	2935	1.45
34	A"	1516	1440	7.42
35	A"	1339	1272	0.75
36	A"	1335	1267	0.18
37	A"	1292	1227	0.25
38	A"	1228	1166	0.24
39	A"	1088	1033	1.88
40	A"	968	919	0.04
41	A"	847	804	1.08
42	A"	765	726	0.05
43	A"	741	704	3.38
44	A"	251	238	0.04
45	A"	195	185	13.64
46	A"	142	135	1.48
47	A"	99	94	2.28
48	A"	62	59	1.69

Unscaled Zero Point Vibrational Energy (zpe) 35565.9 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 33769.8 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/cc-pVTZ

A	B	C
0.47816	0.02702	0.02619

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.384	1.676	0.000
H2	-3.622	1.173	0.000
C3	-1.496	0.084	0.000
H4	-1.773	-0.486	0.885
H5	-1.773	-0.486	-0.885
C6	0.000	0.357	0.000
H7	0.258	0.955	-0.877
H8	0.258	0.955	0.877
C9	0.815	-0.930	0.000
H10	0.550	-1.528	0.876
H11	0.550	-1.528	-0.876
C12	2.317	-0.677	0.000
H13	2.579	-0.078	0.875
H14	2.579	-0.078	-0.875
C15	3.123	-1.969	0.000
H16	2.892	-2.569	0.880
H17	2.892	-2.569	-0.880
H18	4.194	-1.774	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		1.3367	1.8235	2.4146	2.4146	2.7244	2.8755	2.8755	4.1260	4.4322	4.4322	5.2572	5.3357	5.3357	6.6042	6.8291	6.8291	7.4281
H2	1.3367		2.3896	2.6372	2.6372	3.7131	3.9842	3.9842	4.9106	5.0473	5.0473	6.2211	6.3863	6.3863	7.4415	7.5646	7.5646	8.3538
C3	1.8235	2.3896		1.0886	1.0886	1.5206	2.1458	2.1458	2.5232	2.7479	2.7479	3.8880	4.1705	4.1705	5.0544	5.2026	5.2026	5.9856
H4	2.4146	2.6372	1.0886		1.7707	2.1540	3.0511	2.4907	2.7716	2.5467	3.0965	4.1898	4.3715	4.7125	5.1924	5.1099	5.4062	6.1691
H5	2.4146	2.6372	1.0886	1.7707		2.1540	2.4907	3.0511	2.7716	3.0965	2.5467	4.1898	4.7125	4.3715	5.1924	5.4062	5.1099	6.1691
C6	2.7244	3.7131	1.5206	2.1540	2.1540		1.0923	1.0923	1.5234	2.1507	2.1507	2.5375	2.7577	2.7577	3.8943	4.2077	4.2077	4.7047
H7	2.8755	3.9842	2.1458	3.0511	2.4907	1.0923		1.7540	2.1523	3.0539	2.5006	2.7702	3.0857	2.5403	4.1868	4.7380	4.4002	4.8695
H8	2.8755	3.9842	2.1458	2.4907	3.0511	1.0923	1.7540		2.1523	2.5006	3.0539	2.7702	2.5403	3.0857	4.1868	4.4002	4.7380	4.8695
C9	4.1260	4.9106	2.5232	2.7716	2.7716	1.5234	2.1523	2.1523		1.0936	1.0936	1.5232	2.1452	2.1452	2.5313	2.7888	2.7888	3.4830
H10	4.4322	5.0473	2.7479	2.5467	3.0965	2.1507	3.0539	2.5006	1.0936		1.7521	2.1482	2.4941	3.0472	2.7537	2.5632	3.1070	3.7561
H11	4.4322	5.0473	2.7479	3.0965	2.5467	2.1507	2.5006	3.0539	1.0936	1.7521		2.1482	3.0472	2.4941	2.7537	3.1070	2.5632	3.7561
C12	5.2572	6.2211	3.8880	4.1898	4.1898	2.5375	2.7702	2.7702	1.5232	2.1482	2.1482		1.0921	1.0921	1.5227	2.1645	2.1645	2.1741
H13	5.3357	6.3863	4.1705	4.3715	4.7125	2.7577	3.0857	2.5403	2.1452	2.4941	3.0472	1.0921		1.7493	2.1537	2.5112	3.0634	2.5005
H14	5.3357	6.3863	4.1705	4.7125	4.3715	2.7577	2.5403	3.0857	2.1452	3.0472	2.4941	1.0921	1.7493		2.1537	3.0634	2.5112	2.5005
C15	6.6042	7.4415	5.0544	5.1924	5.1924	3.8943	4.1868	4.1868	2.5313	2.7537	2.7537	1.5227	2.1537	2.1537		1.0898	1.0898	1.0887
H16	6.8291	7.5646	5.2026	5.1099	5.4062	4.2077	4.7380	4.4002	2.7888	2.5632	3.1070	2.1645	2.5112	3.0634	1.0898		1.7597	1.7611
H17	6.8291	7.5646	5.2026	5.4062	5.1099	4.2077	4.4002	4.7380	2.7888	3.1070	2.5632	2.1645	3.0634	2.5112	1.0898	1.7597		1.7611
H18	7.4281	8.3538	5.9856	6.1691	6.1691	4.7047	4.8695	4.8695	3.4830	3.7561	3.7561	2.1741	2.5005	2.5005	1.0887	1.7611	1.7611

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	109.419	S1	C3	H5	109.419
S1	C3	C6	108.776	H2	S1	C3	97.046
C3	C6	H7	109.320	C3	C6	H8	109.320
C3	C6	C9	111.978	H4	C3	H5	108.833
H4	C3	C6	110.189	H5	C3	C6	110.189
C6	C9	H10	109.433	C6	C9	H11	109.433
C6	C9	C12	112.801	H7	C6	H8	106.807
H7	C6	C9	109.638	H8	C6	C9	109.638
C9	C12	H13	109.106	C9	C12	H14	109.106
C9	C12	C15	112.412	H10	C9	H11	106.463
H10	C9	C12	109.255	H11	C9	C12	109.255
C12	C15	H16	110.806	C12	C15	H17	110.806
C12	C15	H18	111.644	H13	C12	H14	106.421
H13	C12	C15	109.806	H14	C12	C15	109.806
H16	C15	H17	107.676	H16	C15	H18	107.875
H17	C15	H18	107.875

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/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: MP2/cc-pVTZ

States and conformations

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