CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-595.824957
Energy at 298.15K	-595.837626
HF Energy	-595.824957
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	3002	47.78
2	A'	3006	2947	54.43
3	A'	2986	2927	58.65
4	A'	2985	2926	18.42
5	A'	2973	2914	27.15
6	A'	2961	2903	7.85
7	A'	2630	2578	37.02
8	A'	1514	1484	3.40
9	A'	1504	1475	0.08
10	A'	1492	1462	1.00
11	A'	1488	1459	2.14
12	A'	1484	1455	0.45
13	A'	1416	1388	1.33
14	A'	1395	1367	0.01
15	A'	1368	1341	13.34
16	A'	1303	1277	9.23
17	A'	1239	1215	29.14
18	A'	1125	1103	3.35
19	A'	1055	1034	0.28
20	A'	1047	1026	1.24
21	A'	1014	995	0.36
22	A'	899	881	0.64
23	A'	849	833	1.46
24	A'	717	703	5.28
25	A'	434	425	1.69
26	A'	344	337	0.35
27	A'	244	239	1.38
28	A'	114	112	1.14
29	A"	3062	3002	68.21
30	A"	3057	2997	49.79
31	A"	3028	2969	31.10
32	A"	3011	2952	11.76
33	A"	2989	2931	1.28
34	A"	1505	1475	5.91
35	A"	1328	1302	0.10
36	A"	1325	1299	0.80
37	A"	1279	1254	0.24
38	A"	1213	1190	0.14
39	A"	1077	1055	2.06
40	A"	961	943	0.09
41	A"	839	823	1.86
42	A"	756	742	0.14
43	A"	731	716	4.51
44	A"	251	246	0.01
45	A"	175	171	16.10
46	A"	143	140	2.32
47	A"	87	85	3.00
48	A"	58	56	2.53

Unscaled Zero Point Vibrational Energy (zpe) 34758.7 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 34077.5 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 B97D3/6-31G*

A	B	C
0.47264	0.02636	0.02556

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.447	1.658	0.000
H2	-3.684	1.106	0.000
C3	-1.503	0.066	0.000
H4	-1.777	-0.516	0.892
H5	-1.777	-0.516	-0.892
C6	0.000	0.361	0.000
H7	0.253	0.968	-0.884
H8	0.253	0.968	0.884
C9	0.841	-0.925	0.000
H10	0.580	-1.535	0.883
H11	0.580	-1.535	-0.883
C12	2.353	-0.654	0.000
H13	2.611	-0.044	0.882
H14	2.611	-0.044	-0.882
C15	3.190	-1.940	0.000
H16	2.973	-2.553	0.888
H17	2.973	-2.553	-0.888
H18	4.267	-1.718	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		1.3541	1.8507	2.4430	2.4430	2.7694	2.9236	2.9236	4.1811	4.4872	4.4872	5.3278	5.4091	5.4091	6.6871	6.9203	6.9203	7.5151
H2	1.3541		2.4159	2.6572	2.6572	3.7583	4.0372	4.0372	4.9598	5.0927	5.0927	6.2882	6.4596	6.4596	7.5184	7.6475	7.6475	8.4377
C3	1.8507	2.4159		1.0993	1.0993	1.5319	2.1636	2.1636	2.5451	2.7717	2.7717	3.9231	4.2095	4.2095	5.1039	5.2612	5.2612	6.0400
H4	2.4430	2.6572	1.0993		1.7832	2.1730	3.0787	2.5151	2.7961	2.5683	3.1217	4.2278	4.4139	4.7569	5.2437	5.1682	5.4661	6.2271
H5	2.4430	2.6572	1.0993	1.7832		2.1730	2.5151	3.0787	2.7961	3.1217	2.5683	4.2278	4.7569	4.4139	5.2437	5.4661	5.1682	6.2271
C6	2.7694	3.7583	1.5319	2.1730	2.1730		1.1022	1.1022	1.5364	2.1698	2.1698	2.5627	2.7858	2.7858	3.9330	4.2562	4.2562	4.7467
H7	2.9236	4.0372	2.1636	3.0787	2.5151	1.1022		1.7679	2.1707	3.0811	2.5242	2.7970	3.1150	2.5661	4.2265	4.7891	4.4491	4.9103
H8	2.9236	4.0372	2.1636	2.5151	3.0787	1.1022	1.7679		2.1707	2.5242	3.0811	2.7970	2.5661	3.1150	4.2265	4.4491	4.7891	4.9103
C9	4.1811	4.9598	2.5451	2.7961	2.7961	1.5364	2.1707	2.1707		1.1040	1.1040	1.5362	2.1652	2.1652	2.5588	2.8253	2.8253	3.5168
H10	4.4872	5.0927	2.7717	2.5683	3.1217	2.1698	3.0811	2.5242	1.1040		1.7656	2.1674	2.5193	3.0759	2.7845	2.5999	3.1459	3.7955
H11	4.4872	5.0927	2.7717	3.1217	2.5683	2.1698	2.5242	3.0811	1.1040	1.7656		2.1674	3.0759	2.5193	2.7845	3.1459	2.5999	3.7955
C12	5.3278	6.2882	3.9231	4.2278	4.2278	2.5627	2.7970	2.7970	1.5362	2.1674	2.1674		1.1031	1.1031	1.5342	2.1861	2.1861	2.1900
H13	5.4091	6.4596	4.2095	4.4139	4.7569	2.7858	3.1150	2.5661	2.1652	2.5193	3.0759	1.1031		1.7638	2.1698	2.5351	3.0920	2.5146
H14	5.4091	6.4596	4.2095	4.7569	4.4139	2.7858	2.5661	3.1150	2.1652	3.0759	2.5193	1.1031	1.7638		2.1698	3.0920	2.5351	2.5146
C15	6.6871	7.5184	5.1039	5.2437	5.2437	3.9330	4.2265	4.2265	2.5588	2.7845	2.7845	1.5342	2.1698	2.1698		1.1011	1.1011	1.0999
H16	6.9203	7.6475	5.2612	5.1682	5.4661	4.2562	4.7891	4.4491	2.8253	2.5999	3.1459	2.1861	2.5351	3.0920	1.1011		1.7767	1.7784
H17	6.9203	7.6475	5.2612	5.4661	5.1682	4.2562	4.4491	4.7891	2.8253	3.1459	2.5999	2.1861	3.0920	2.5351	1.1011	1.7767		1.7784
H18	7.5151	8.4377	6.0400	6.2271	6.2271	4.7467	4.9103	4.9103	3.5168	3.7955	3.7955	2.1900	2.5146	2.5146	1.0999	1.7784	1.7784

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	109.287	S1	C3	H5	109.287
S1	C3	C6	109.861	H2	S1	C3	97.257
C3	C6	H7	109.327	C3	C6	H8	109.327
C3	C6	C9	112.412	H4	C3	H5	108.223
H4	C3	C6	110.076	H5	C3	C6	110.076
C6	C9	H10	109.394	C6	C9	H11	109.394
C6	C9	C12	113.262	H7	C6	H8	106.550
H7	C6	C9	109.526	H8	C6	C9	109.526
C9	C12	H13	109.110	C9	C12	H14	109.110
C9	C12	C15	113.085	H10	C9	H11	106.124
H10	C9	C12	109.209	H11	C9	C12	109.209
C12	C15	H16	111.043	C12	C15	H17	111.043
C12	C15	H18	111.559	H13	C12	H14	106.083
H13	C12	C15	109.606	H14	C12	C15	109.606
H16	C15	H17	107.546	H16	C15	H18	107.735
H17	C15	H18	107.735

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	S	-0.094
2	H	0.093
3	C	-0.408
4	H	0.175
5	H	0.175
6	C	-0.275
7	H	0.156
8	H	0.156
9	C	-0.259
10	H	0.136
11	H	0.136
12	C	-0.259
13	H	0.139
14	H	0.139
15	C	-0.455
16	H	0.147
17	H	0.147
18	H	0.149

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

	x	y	z	Total
	0.380	-1.809	0.000	1.848
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.644	3.816	0.000
y	3.816	-51.349	0.000
z	0.000	0.000	-48.029

Traceless
	x	y	z
x	5.045	3.816	0.000
y	3.816	-5.012	0.000
z	0.000	0.000	-0.032

Polar
3z²-r²	-0.065
x²-y²	6.705
xy	3.816
xz	0.000
yz	0.000

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

	x	y	z
x	12.894	-1.956	0.000
y	-1.956	10.607	0.000
z	0.000	0.000	8.586

<r²> (average value of r²) Å²

<r²>	415.312
(<r²>)^1/2	20.379

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

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