CCCBDB calculation results Page

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

Energy calculated at HF/3-21G

	hartrees
Energy at 0K	-590.805224
Energy at 298.15K	-590.818403
Nuclear repulsion energy	284.955332

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 HF/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	2955	24.77
2	A'	3254	2947	43.06
3	A'	3218	2914	19.77
4	A'	3199	2897	23.12
5	A'	3195	2893	33.98
6	A'	3189	2888	5.62
7	A'	2619	2371	38.11
8	A'	1676	1518	8.97
9	A'	1667	1510	4.43
10	A'	1657	1500	0.68
11	A'	1654	1498	0.75
12	A'	1640	1485	5.73
13	A'	1575	1427	4.52
14	A'	1520	1376	0.12
15	A'	1511	1368	10.09
16	A'	1454	1317	20.70
17	A'	1390	1259	23.70
18	A'	1229	1113	10.63
19	A'	1109	1004	1.62
20	A'	1095	992	0.27
21	A'	1053	954	0.29
22	A'	956	865	1.57
23	A'	905	820	4.38
24	A'	737	667	13.13
25	A'	472	427	3.48
26	A'	368	333	0.45
27	A'	263	238	2.53
28	A'	123	111	1.57
29	A"	3327	3012	16.51
30	A"	3265	2957	84.26
31	A"	3254	2947	8.52
32	A"	3230	2925	2.12
33	A"	3212	2909	0.87
34	A"	1673	1515	8.38
35	A"	1476	1337	0.77
36	A"	1474	1335	0.15
37	A"	1426	1291	0.17
38	A"	1347	1220	0.01
39	A"	1202	1088	0.80
40	A"	1066	965	0.02
41	A"	924	837	1.83
42	A"	831	752	0.10
43	A"	798	723	6.64
44	A"	259	235	0.04
45	A"	183	166	24.61
46	A"	152	138	3.81
47	A"	110	100	6.03
48	A"	68	61	2.13

Unscaled Zero Point Vibrational Energy (zpe) 37632.0 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 34079.6 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 HF/3-21G

A	B	C
0.47127	0.02619	0.02539

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

Geometric Data calculated at HF/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.500	1.614	0.000
H2	-3.738	1.066	0.000
C3	-1.490	0.004	0.000
H4	-1.757	-0.553	0.884
H5	-1.757	-0.553	-0.884
C6	0.000	0.356	0.000
H7	0.229	0.952	-0.876
H8	0.229	0.952	0.876
C9	0.869	-0.918	0.000
H10	0.633	-1.516	0.875
H11	0.633	-1.516	-0.875
C12	2.375	-0.593	0.000
H13	2.611	0.006	0.874
H14	2.611	0.006	-0.874
C15	3.239	-1.868	0.000
H16	3.031	-2.470	0.879
H17	3.031	-2.470	-0.879
H18	4.295	-1.622	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		1.3534	1.9003	2.4555	2.4555	2.7992	2.9419	2.9419	4.2147	4.5143	4.5143	5.3514	5.4296	5.4296	6.7129	6.9318	6.9318	7.5263
H2	1.3534		2.4852	2.7061	2.7061	3.8044	4.0638	4.0638	5.0155	5.1507	5.1507	6.3334	6.4959	6.4959	7.5680	7.6870	7.6870	8.4700
C3	1.9003	2.4852		1.0787	1.0787	1.5311	2.1498	2.1498	2.5332	2.7541	2.7541	3.9110	4.1938	4.1938	5.0862	5.2287	5.2287	6.0093
H4	2.4555	2.7061	1.0787		1.7687	2.1668	3.0509	2.4920	2.7951	2.5767	3.1203	4.2258	4.4041	4.7422	5.2413	5.1580	5.4510	6.2089
H5	2.4555	2.7061	1.0787	1.7687		2.1668	2.4920	3.0509	2.7951	3.1203	2.5767	4.2258	4.7422	4.4041	5.2413	5.4510	5.1580	6.2089
C6	2.7992	3.8044	1.5311	2.1668	2.1668		1.0841	1.0841	1.5418	2.1609	2.1609	2.5572	2.7760	2.7760	3.9287	4.2361	4.2361	4.7282
H7	2.9419	4.0638	2.1498	3.0509	2.4920	1.0841		1.7516	2.1619	3.0531	2.5009	2.7853	3.1038	2.5634	4.2166	4.7582	4.4230	4.8911
H8	2.9419	4.0638	2.1498	2.4920	3.0509	1.0841	1.7516		2.1619	2.5009	3.0531	2.7853	2.5634	3.1038	4.2166	4.4230	4.7582	4.8911
C9	4.2147	5.0155	2.5332	2.7951	2.7951	1.5418	2.1619	2.1619		1.0862	1.0862	1.5406	2.1571	2.1571	2.5531	2.8028	2.8028	3.4972
H10	4.5143	5.1507	2.7541	2.5767	3.1203	2.1609	3.0531	2.5009	1.0862		1.7509	2.1574	2.4962	3.0484	2.7716	2.5814	3.1210	3.7666
H11	4.5143	5.1507	2.7541	3.1203	2.5767	2.1609	2.5009	3.0531	1.0862	1.7509		2.1574	3.0484	2.4962	2.7716	3.1210	2.5814	3.7666
C12	5.3514	6.3334	3.9110	4.2258	4.2258	2.5572	2.7853	2.7853	1.5406	2.1574	2.1574		1.0855	1.0855	1.5406	2.1741	2.1741	2.1784
H13	5.4296	6.4959	4.1938	4.4041	4.7422	2.7760	3.1038	2.5634	2.1571	2.4962	3.0484	1.0855		1.7486	2.1610	2.5109	3.0623	2.4996
H14	5.4296	6.4959	4.1938	4.7422	4.4041	2.7760	2.5634	3.1038	2.1571	3.0484	2.4962	1.0855	1.7486		2.1610	3.0623	2.5109	2.4996
C15	6.7129	7.5680	5.0862	5.2413	5.2413	3.9287	4.2166	4.2166	2.5531	2.7716	2.7716	1.5406	2.1610	2.1610		1.0848	1.0848	1.0843
H16	6.9318	7.6870	5.2287	5.1580	5.4510	4.2361	4.7582	4.4230	2.8028	2.5814	3.1210	2.1741	2.5109	3.0623	1.0848		1.7574	1.7568
H17	6.9318	7.6870	5.2287	5.4510	5.1580	4.2361	4.4230	4.7582	2.8028	3.1210	2.5814	2.1741	3.0623	2.5109	1.0848	1.7574		1.7568
H18	7.5263	8.4700	6.0093	6.2089	6.2089	4.7282	4.8911	4.8911	3.4972	3.7666	3.7666	2.1784	2.4996	2.4996	1.0843	1.7568	1.7568

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	107.816	S1	C3	H5	107.816
S1	C3	C6	108.844	H2	S1	C3	98.197
C3	C6	H7	109.383	C3	C6	H8	109.383
C3	C6	C9	111.047	H4	C3	H5	110.133
H4	C3	C6	111.055	H5	C3	C6	111.055
C6	C9	H10	109.396	C6	C9	H11	109.396
C6	C9	C12	112.118	H7	C6	H8	107.768
H7	C6	C9	109.598	H8	C6	C9	109.598
C9	C12	H13	109.228	C9	C12	H14	109.228
C9	C12	C15	111.910	H10	C9	H11	107.402
H10	C9	C12	109.207	H11	C9	C12	109.207
C12	C15	H16	110.609	C12	C15	H17	110.609
C12	C15	H18	110.984	H13	C12	H14	107.301
H13	C12	C15	109.531	H14	C12	C15	109.531
H16	C15	H17	108.187	H16	C15	H18	108.175
H17	C15	H18	108.175

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	S	0.015	-0.397	-0.420
2	H	0.064	0.214	0.232
3	C	-0.646	-0.094	-0.253
4	H	0.248	0.066	0.143
5	H	0.248	0.066	0.143
6	C	-0.417	0.196	0.060
7	H	0.230	0.007	0.068
8	H	0.230	0.007	0.068
9	C	-0.395	-0.209	-0.257
10	H	0.206	0.039	0.071
11	H	0.206	0.039	0.071
12	C	-0.423	0.252	0.201
13	H	0.209	-0.059	-0.026
14	H	0.209	-0.059	-0.026
15	C	-0.584	-0.142	-0.299
16	H	0.199	0.025	0.074
17	H	0.199	0.025	0.074
18	H	0.203	0.025	0.073

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.466	-2.221	0.000	2.269
CHELPG	0.268	-1.828	0.000	1.848
AIM
ESP	0.432	-2.242	0.000	2.283

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.193	4.708	0.000
y	4.708	-53.936	0.000
z	0.000	0.000	-49.390

Traceless
	x	y	z
x	5.470	4.708	0.000
y	4.708	-6.144	0.000
z	0.000	0.000	0.674

Polar
3z²-r²	1.349
x²-y²	7.743
xy	4.708
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.026	-1.847	0.000
y	-1.847	9.678	0.000
z	0.000	0.000	7.434

<r²> (average value of r²) Å²

<r²>	418.537
(<r²>)^1/2	20.458

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

using model chemistry: HF/3-21G

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: HF/3-21G

States and conformations

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