CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-592.807610
Energy at 298.15K	-592.820447
Nuclear repulsion energy	284.246440

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3004	31.03
2	A'	3099	2979	21.18
3	A'	3065	2946	20.47
4	A'	3052	2934	38.71
5	A'	3050	2932	9.65
6	A'	3039	2921	3.16
7	A'	2473	2377	40.61
8	A'	1564	1504	10.32
9	A'	1554	1494	6.58
10	A'	1542	1482	0.60
11	A'	1538	1479	0.60
12	A'	1524	1465	3.99
13	A'	1460	1403	6.79
14	A'	1402	1348	0.33
15	A'	1396	1342	9.63
16	A'	1342	1290	16.79
17	A'	1280	1230	15.69
18	A'	1151	1106	11.26
19	A'	1066	1024	1.10
20	A'	1062	1021	3.20
21	A'	1019	979	0.33
22	A'	917	882	1.50
23	A'	837	805	3.73
24	A'	705	678	7.36
25	A'	442	425	2.99
26	A'	348	335	0.50
27	A'	248	238	2.36
28	A'	116	112	1.55
29	A"	3167	3045	18.19
30	A"	3128	3006	60.42
31	A"	3113	2993	7.16
32	A"	3091	2971	4.19
33	A"	3070	2951	0.60
34	A"	1563	1502	10.43
35	A"	1373	1319	0.53
36	A"	1372	1318	0.38
37	A"	1325	1274	0.35
38	A"	1251	1202	0.00
39	A"	1115	1072	1.47
40	A"	992	953	0.02
41	A"	861	828	3.01
42	A"	779	749	0.31
43	A"	753	723	9.50
44	A"	252	242	0.01
45	A"	162	156	16.17
46	A"	147	141	9.13
47	A"	100	96	7.32
48	A"	67	64	2.20

Unscaled Zero Point Vibrational Energy (zpe) 35549.0 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 34169.7 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 B3PW91/3-21G

A	B	C
0.46366	0.02621	0.02540

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.473	1.653	0.000
H2	-3.726	1.086	0.000
C3	-1.493	0.019	0.000
H4	-1.769	-0.542	0.897
H5	-1.769	-0.542	-0.897
C6	0.000	0.352	0.000
H7	0.239	0.953	-0.887
H8	0.239	0.953	0.887
C9	0.856	-0.931	0.000
H10	0.609	-1.534	0.886
H11	0.609	-1.534	-0.886
C12	2.365	-0.624	0.000
H13	2.609	-0.019	0.884
H14	2.609	-0.019	-0.884
C15	3.214	-1.908	0.000
H16	2.996	-2.513	0.888
H17	2.996	-2.513	-0.888
H18	4.285	-1.673	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		1.3748	1.9050	2.4733	2.4733	2.7948	2.9385	2.9385	4.2138	4.5215	4.5215	5.3473	5.4232	5.4232	6.7095	6.9321	6.9321	7.5319
H2	1.3748		2.4749	2.6994	2.6994	3.7980	4.0656	4.0656	5.0060	5.1428	5.1428	6.3268	6.4917	6.4917	7.5580	7.6764	7.6764	8.4726
C3	1.9050	2.4749		1.0932	1.0932	1.5295	2.1585	2.1585	2.5335	2.7601	2.7601	3.9114	4.1968	4.1968	5.0858	5.2298	5.2298	6.0203
H4	2.4733	2.6994	1.0932		1.7932	2.1750	3.0737	2.5035	2.8003	2.5768	3.1333	4.2308	4.4092	4.7553	5.2433	5.1560	5.4562	6.2230
H5	2.4733	2.6994	1.0932	1.7932		2.1750	2.5035	3.0737	2.8003	3.1333	2.5768	4.2308	4.7553	4.4092	5.2433	5.4562	5.1560	6.2230
C6	2.7948	3.7980	1.5295	2.1750	2.1750		1.0979	1.0979	1.5414	2.1706	2.1706	2.5583	2.7799	2.7799	3.9282	4.2391	4.2391	4.7387
H7	2.9385	4.0656	2.1585	3.0737	2.5035	1.0979		1.7734	2.1712	3.0765	2.5145	2.7913	3.1143	2.5616	4.2208	4.7711	4.4286	4.9037
H8	2.9385	4.0656	2.1585	2.5035	3.0737	1.0979	1.7734		2.1712	2.5145	3.0765	2.7913	2.5616	3.1143	4.2208	4.4286	4.7711	4.9037
C9	4.2138	5.0060	2.5335	2.8003	2.8003	1.5414	2.1712	2.1712		1.0997	1.0997	1.5404	2.1654	2.1654	2.5524	2.8060	2.8060	3.5084
H10	4.5215	5.1428	2.7601	2.5768	3.1333	2.1706	3.0765	2.5145	1.0997		1.7718	2.1670	2.5089	3.0706	2.7759	2.5792	3.1306	3.7829
H11	4.5215	5.1428	2.7601	3.1333	2.5768	2.1706	2.5145	3.0765	1.0997	1.7718		2.1670	3.0706	2.5089	2.7759	3.1306	2.5792	3.7829
C12	5.3473	6.3268	3.9114	4.2308	4.2308	2.5583	2.7913	2.7913	1.5404	2.1670	2.1670		1.0989	1.0989	1.5388	2.1811	2.1811	2.1875
H13	5.4232	6.4917	4.1968	4.4092	4.7553	2.7799	3.1143	2.5616	2.1654	2.5089	3.0706	1.0989		1.7689	2.1712	2.5241	3.0845	2.5148
H14	5.4232	6.4917	4.1968	4.7553	4.4092	2.7799	2.5616	3.1143	2.1654	3.0706	2.5089	1.0989	1.7689		2.1712	3.0845	2.5241	2.5148
C15	6.7095	7.5580	5.0858	5.2433	5.2433	3.9282	4.2208	4.2208	2.5524	2.7759	2.7759	1.5388	2.1712	2.1712		1.0971	1.0971	1.0964
H16	6.9321	7.6764	5.2298	5.1560	5.4562	4.2391	4.7711	4.4286	2.8060	2.5792	3.1306	2.1811	2.5241	3.0845	1.0971		1.7768	1.7768
H17	6.9321	7.6764	5.2298	5.4562	5.1560	4.2391	4.4286	4.7711	2.8060	3.1306	2.5792	2.1811	3.0845	2.5241	1.0971	1.7768		1.7768
H18	7.5319	8.4726	6.0203	6.2230	6.2230	4.7387	4.9037	4.9037	3.5084	3.7829	3.7829	2.1875	2.5148	2.5148	1.0964	1.7768	1.7768

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	108.089	S1	C3	H5	108.089
S1	C3	C6	108.434	H2	S1	C3	96.646
C3	C6	H7	109.375	C3	C6	H8	109.375
C3	C6	C9	111.173	H4	C3	H5	110.202
H4	C3	C6	110.959	H5	C3	C6	110.959
C6	C9	H10	109.401	C6	C9	H11	109.401
C6	C9	C12	112.224	H7	C6	H8	107.731
H7	C6	C9	109.559	H8	C6	C9	109.559
C9	C12	H13	109.108	C9	C12	H14	109.108
C9	C12	C15	111.968	H10	C9	H11	107.327
H10	C9	C12	109.182	H11	C9	C12	109.182
C12	C15	H16	110.552	C12	C15	H17	110.552
C12	C15	H18	111.102	H13	C12	H14	107.191
H13	C12	C15	109.672	H14	C12	C15	109.672
H16	C15	H17	108.140	H16	C15	H18	108.197
H17	C15	H18	108.197

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	S	-0.001
2	H	0.084
3	C	-0.655
4	H	0.251
5	H	0.251
6	C	-0.421
7	H	0.232
8	H	0.232
9	C	-0.402
10	H	0.210
11	H	0.210
12	C	-0.429
13	H	0.213
14	H	0.213
15	C	-0.616
16	H	0.208
17	H	0.208
18	H	0.211

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

	x	y	z	Total
	0.373	-2.135	0.000	2.167
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.445	4.242	0.000
y	4.242	-52.515	0.000
z	0.000	0.000	-48.419

Traceless
	x	y	z
x	6.022	4.242	0.000
y	4.242	-6.083	0.000
z	0.000	0.000	0.061

Polar
3z²-r²	0.121
x²-y²	8.070
xy	4.242
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	417.790
(<r²>)^1/2	20.440

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

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

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