CCCBDB calculation results Page

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

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-592.960289
Energy at 298.15K	-592.973302
HF Energy	-592.960289
Nuclear repulsion energy	286.323723

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	2987	28.27
2	A'	3100	2938	28.90
3	A'	3082	2921	20.37
4	A'	3075	2914	20.02
5	A'	3074	2913	18.13
6	A'	3063	2903	4.54
7	A'	2849	2700	19.59
8	A'	1572	1490	11.79
9	A'	1563	1481	7.76
10	A'	1553	1472	1.23
11	A'	1550	1469	0.57
12	A'	1542	1461	4.07
13	A'	1475	1398	9.31
14	A'	1426	1351	0.21
15	A'	1417	1343	7.46
16	A'	1367	1296	14.97
17	A'	1311	1243	7.90
18	A'	1166	1105	11.75
19	A'	1079	1023	1.93
20	A'	1072	1016	1.07
21	A'	1033	979	0.33
22	A'	929	880	2.11
23	A'	899	852	1.27
24	A'	752	713	2.82
25	A'	458	434	1.67
26	A'	361	342	0.49
27	A'	259	245	1.38
28	A'	125	118	1.09
29	A"	3161	2996	34.07
30	A"	3150	2986	41.26
31	A"	3131	2968	7.87
32	A"	3115	2952	2.19
33	A"	3096	2934	0.84
34	A"	1571	1489	11.35
35	A"	1387	1315	0.78
36	A"	1385	1312	0.20
37	A"	1340	1270	0.41
38	A"	1265	1199	0.02
39	A"	1140	1081	2.09
40	A"	1012	959	0.00
41	A"	880	834	3.15
42	A"	790	749	0.15
43	A"	757	718	9.07
44	A"	243	231	0.10
45	A"	207	196	23.33
46	A"	152	144	1.30
47	A"	100	95	1.72
48	A"	68	64	1.96

Unscaled Zero Point Vibrational Energy (zpe) 36124.2 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 34238.5 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 wB97X-D/3-21G*

A	B	C
0.47343	0.02655	0.02575

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.472	1.604	0.000
H2	-3.693	1.042	0.000
C3	-1.502	0.045	0.000
H4	-1.754	-0.539	0.889
H5	-1.754	-0.539	-0.889
C6	0.000	0.370	0.000
H7	0.244	0.972	-0.884
H8	0.244	0.972	0.884
C9	0.856	-0.908	0.000
H10	0.608	-1.513	0.883
H11	0.608	-1.513	-0.883
C12	2.363	-0.606	0.000
H13	2.609	-0.000	0.882
H14	2.609	-0.000	-0.882
C15	3.210	-1.887	0.000
H16	2.993	-2.494	0.887
H17	2.993	-2.494	-0.887
H18	4.280	-1.656	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		1.3447	1.8361	2.4293	2.4293	2.7630	2.9251	2.9251	4.1694	4.4703	4.4703	5.3163	5.4006	5.4006	6.6694	6.8879	6.8879	7.4982
H2	1.3447		2.4069	2.6552	2.6552	3.7537	4.0356	4.0356	4.9490	5.0800	5.0800	6.2764	6.4482	6.4482	7.4992	7.6148	7.6148	8.4175
C3	1.8361	2.4069		1.0938	1.0938	1.5367	2.1656	2.1656	2.5432	2.7679	2.7679	3.9198	4.2048	4.2048	5.0934	5.2380	5.2380	6.0276
H4	2.4293	2.6552	1.0938		1.7790	2.1666	3.0696	2.5053	2.7817	2.5550	3.1098	4.2128	4.3961	4.7397	5.2205	5.1334	5.4320	6.2010
H5	2.4293	2.6552	1.0938	1.7790		2.1666	2.5053	3.0696	2.7817	3.1098	2.5550	4.2128	4.7397	4.3961	5.2205	5.4320	5.1334	6.2010
C6	2.7630	3.7537	1.5367	2.1666	2.1666		1.0975	1.0975	1.5377	2.1665	2.1665	2.5567	2.7787	2.7787	3.9246	4.2359	4.2359	4.7356
H7	2.9251	4.0356	2.1656	3.0696	2.5053	1.0975		1.7685	2.1659	3.0712	2.5116	2.7864	3.1079	2.5572	4.2144	4.7652	4.4239	4.8973
H8	2.9251	4.0356	2.1656	2.5053	3.0696	1.0975	1.7685		2.1659	2.5116	3.0712	2.7864	2.5572	3.1079	4.2144	4.4239	4.7652	4.8973
C9	4.1694	4.9490	2.5432	2.7817	2.7817	1.5377	2.1659	2.1659		1.0988	1.0988	1.5375	2.1623	2.1623	2.5503	2.8051	2.8051	3.5054
H10	4.4703	5.0800	2.7679	2.5550	3.1098	2.1665	3.0712	2.5116	1.0988		1.7667	2.1640	2.5080	3.0671	2.7734	2.5784	3.1275	3.7796
H11	4.4703	5.0800	2.7679	3.1098	2.5550	2.1665	2.5116	3.0712	1.0988	1.7667		2.1640	3.0671	2.5080	2.7734	3.1275	2.5784	3.7796
C12	5.3163	6.2764	3.9198	4.2128	4.2128	2.5567	2.7864	2.7864	1.5375	2.1640	2.1640		1.0978	1.0978	1.5365	2.1790	2.1790	2.1860
H13	5.4006	6.4482	4.2048	4.3961	4.7397	2.7787	3.1079	2.5572	2.1623	2.5080	3.0671	1.0978		1.7642	2.1685	2.5231	3.0814	2.5127
H14	5.4006	6.4482	4.2048	4.7397	4.3961	2.7787	2.5572	3.1079	2.1623	3.0671	2.5080	1.0978	1.7642		2.1685	3.0814	2.5231	2.5127
C15	6.6694	7.4992	5.0934	5.2205	5.2205	3.9246	4.2144	4.2144	2.5503	2.7734	2.7734	1.5365	2.1685	2.1685		1.0960	1.0960	1.0949
H16	6.8879	7.6148	5.2380	5.1334	5.4320	4.2359	4.7652	4.4239	2.8051	2.5784	3.1275	2.1790	2.5231	3.0814	1.0960		1.7735	1.7740
H17	6.8879	7.6148	5.2380	5.4320	5.1334	4.2359	4.4239	4.7652	2.8051	3.1275	2.5784	2.1790	3.0814	2.5231	1.0960	1.7735		1.7740
H18	7.4982	8.4175	6.0276	6.2010	6.2010	4.7356	4.8973	4.8973	3.5054	3.7796	3.7796	2.1860	2.5127	2.5127	1.0949	1.7740	1.7740

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	109.399	S1	C3	H5	109.399
S1	C3	C6	109.691	H2	S1	C3	97.141
C3	C6	H7	109.458	C3	C6	H8	109.458
C3	C6	C9	111.624	H4	C3	H5	108.821
H4	C3	C6	109.756	H5	C3	C6	109.756
C6	C9	H10	109.392	C6	C9	H11	109.392
C6	C9	C12	112.483	H7	C6	H8	107.361
H7	C6	C9	109.421	H8	C6	C9	109.421
C9	C12	H13	109.135	C9	C12	H14	109.135
C9	C12	C15	112.124	H10	C9	H11	107.009
H10	C9	C12	109.207	H11	C9	C12	109.207
C12	C15	H16	110.611	C12	C15	H17	110.611
C12	C15	H18	111.237	H13	C12	H14	106.939
H13	C12	C15	109.683	H14	C12	C15	109.683
H16	C15	H17	108.007	H16	C15	H18	108.130
H17	C15	H18	108.130

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	S	-0.075
2	H	0.129
3	C	-0.577
4	H	0.238
5	H	0.238
6	C	-0.429
7	H	0.225
8	H	0.225
9	C	-0.394
10	H	0.205
11	H	0.205
12	C	-0.421
13	H	0.209
14	H	0.209
15	C	-0.608
16	H	0.205
17	H	0.205
18	H	0.209

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

	x	y	z	Total
	0.377	-1.841	0.000	1.880
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.629	3.849	0.000
y	3.849	-51.343	0.000
z	0.000	0.000	-48.239

Traceless
	x	y	z
x	5.163	3.849	0.000
y	3.849	-4.910	0.000
z	0.000	0.000	-0.253

Polar
3z²-r²	-0.507
x²-y²	6.715
xy	3.849
xz	0.000
yz	0.000

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

	x	y	z
x	11.761	-1.565	0.000
y	-1.565	9.584	0.000
z	0.000	0.000	7.873

<r²> (average value of r²) Å²

<r²>	412.435
(<r²>)^1/2	20.309

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

using model chemistry: wB97X-D/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: wB97X-D/3-21G*

States and conformations

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