CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-595.577652
Energy at 298.15K	-595.590305
Nuclear repulsion energy	286.212582

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3034	3013	34.58
2	A'	2981	2960	37.80
3	A'	2962	2942	42.09
4	A'	2956	2935	39.62
5	A'	2949	2929	7.27
6	A'	2936	2915	6.00
7	A'	2618	2600	6.18
8	A'	1461	1451	8.55
9	A'	1451	1441	0.33
10	A'	1439	1429	1.22
11	A'	1434	1424	1.03
12	A'	1431	1421	0.65
13	A'	1366	1357	2.73
14	A'	1347	1338	0.31
15	A'	1323	1314	7.17
16	A'	1259	1251	5.55
17	A'	1196	1187	15.42
18	A'	1106	1099	3.12
19	A'	1051	1043	0.22
20	A'	1038	1030	1.38
21	A'	1005	998	0.18
22	A'	886	880	0.85
23	A'	833	828	0.59
24	A'	721	716	3.83
25	A'	424	421	1.14
26	A'	338	335	0.27
27	A'	239	237	0.95
28	A'	114	113	0.94
29	A"	3032	3011	31.26
30	A"	3027	3006	43.35
31	A"	2995	2974	34.84
32	A"	2980	2959	2.54
33	A"	2958	2938	1.03
34	A"	1451	1441	7.42
35	A"	1289	1280	0.41
36	A"	1284	1276	0.38
37	A"	1241	1233	0.23
38	A"	1179	1171	0.18
39	A"	1041	1034	1.85
40	A"	933	927	0.04
41	A"	816	811	1.50
42	A"	739	734	0.09
43	A"	715	710	5.17
44	A"	246	244	0.01
45	A"	165	163	9.59
46	A"	145	144	2.25
47	A"	95	94	3.43
48	A"	65	65	1.82

Unscaled Zero Point Vibrational Energy (zpe) 34145.2 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 33909.6 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 PBEPBE/cc-pVTZ

A	B	C
0.47372	0.02653	0.02572

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.400	1.703	0.000
H2	-3.654	1.189	0.000
C3	-1.504	0.093	0.000
H4	-1.796	-0.477	0.892
H5	-1.796	-0.477	-0.892
C6	0.000	0.354	0.000
H7	0.265	0.960	-0.882
H8	0.265	0.960	0.882
C9	0.819	-0.940	0.000
H10	0.548	-1.546	0.882
H11	0.548	-1.546	-0.882
C12	2.331	-0.700	0.000
H13	2.601	-0.093	0.880
H14	2.601	-0.093	-0.880
C15	3.145	-1.995	0.000
H16	2.920	-2.606	0.887
H17	2.920	-2.606	-0.887
H18	4.225	-1.793	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		1.3557	1.8424	2.4319	2.4319	2.7530	2.9036	2.9036	4.1651	4.4749	4.4749	5.3064	5.3861	5.3861	6.6644	6.9028	6.9028	7.4906
H2	1.3557		2.4138	2.6510	2.6510	3.7486	4.0237	4.0237	4.9545	5.0911	5.0911	6.2768	6.4459	6.4459	7.5076	7.6424	7.6424	8.4247
C3	1.8424	2.4138		1.0986	1.0986	1.5262	2.1580	2.1580	2.5424	2.7703	2.7703	3.9162	4.2023	4.2023	5.0958	5.2571	5.2571	6.0311
H4	2.4319	2.6510	1.0986		1.7847	2.1706	3.0757	2.5120	2.8016	2.5760	3.1276	4.2283	4.4136	4.7562	5.2447	5.1736	5.4711	6.2270
H5	2.4319	2.6510	1.0986	1.7847		2.1706	2.5120	3.0757	2.8016	3.1276	2.5760	4.2283	4.7562	4.4136	5.2447	5.4711	5.1736	6.2270
C6	2.7530	3.7486	1.5262	2.1706	2.1706		1.1026	1.1026	1.5316	2.1654	2.1654	2.5586	2.7822	2.7822	3.9250	4.2510	4.2510	4.7391
H7	2.9036	4.0237	2.1580	3.0757	2.5120	1.1026		1.7648	2.1668	3.0778	2.5222	2.7937	3.1103	2.5626	4.2192	4.7846	4.4453	4.9029
H8	2.9036	4.0237	2.1580	2.5120	3.0757	1.1026	1.7648		2.1668	2.5222	3.0778	2.7937	2.5626	3.1103	4.2192	4.4453	4.7846	4.9029
C9	4.1651	4.9545	2.5424	2.8016	2.8016	1.5316	2.1668	2.1668		1.1040	1.1040	1.5309	2.1602	2.1602	2.5534	2.8236	2.8236	3.5108
H10	4.4749	5.0911	2.7703	2.5760	3.1276	2.1654	3.0778	2.5222	1.1040		1.7631	2.1621	2.5156	3.0712	2.7789	2.5977	3.1426	3.7894
H11	4.4749	5.0911	2.7703	3.1276	2.5760	2.1654	2.5222	3.0778	1.1040	1.7631		2.1621	3.0712	2.5156	2.7789	3.1426	2.5977	3.7894
C12	5.3064	6.2768	3.9162	4.2283	4.2283	2.5586	2.7937	2.7937	1.5309	2.1621	2.1621		1.1028	1.1028	1.5289	2.1827	2.1827	2.1863
H13	5.3861	6.4459	4.2023	4.4136	4.7562	2.7822	3.1103	2.5626	2.1602	2.5156	3.0712	1.1028		1.7606	2.1648	2.5326	3.0883	2.5102
H14	5.3861	6.4459	4.2023	4.7562	4.4136	2.7822	2.5626	3.1103	2.1602	3.0712	2.5156	1.1028	1.7606		2.1648	3.0883	2.5326	2.5102
C15	6.6644	7.5076	5.0958	5.2447	5.2447	3.9250	4.2192	4.2192	2.5534	2.7789	2.7789	1.5289	2.1648	2.1648		1.1003	1.1003	1.0989
H16	6.9028	7.6424	5.2571	5.1736	5.4711	4.2510	4.7846	4.4453	2.8236	2.5977	3.1426	2.1827	2.5326	3.0883	1.1003		1.7741	1.7751
H17	6.9028	7.6424	5.2571	5.4711	5.1736	4.2510	4.4453	4.7846	2.8236	3.1426	2.5977	2.1827	3.0883	2.5326	1.1003	1.7741		1.7751
H18	7.4906	8.4247	6.0311	6.2270	6.2270	4.7391	4.9029	4.9029	3.5108	3.7894	3.7894	2.1863	2.5102	2.5102	1.0989	1.7751	1.7751

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	108.926	S1	C3	H5	108.926
S1	C3	C6	109.260	H2	S1	C3	96.831
C3	C6	H7	109.299	C3	C6	H8	109.299
C3	C6	C9	112.502	H4	C3	H5	108.642
H4	C3	C6	110.525	H5	C3	C6	110.525
C6	C9	H10	109.426	C6	C9	H11	109.426
C6	C9	C12	113.328	H7	C6	H8	106.320
H7	C6	C9	109.615	H8	C6	C9	109.615
C9	C12	H13	109.138	C9	C12	H14	109.138
C9	C12	C15	113.127	H10	C9	H11	105.975
H10	C9	C12	109.211	H11	C9	C12	109.211
C12	C15	H16	111.185	C12	C15	H17	111.185
C12	C15	H18	111.562	H13	C12	H14	105.927
H13	C12	C15	109.628	H14	C12	C15	109.628
H16	C15	H17	107.446	H16	C15	H18	107.632
H17	C15	H18	107.632

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	-0.175
2	H	0.085
3	C	-0.157
4	H	0.101
5	H	0.101
6	C	-0.151
7	H	0.091
8	H	0.091
9	C	-0.135
10	H	0.074
11	H	0.074
12	C	-0.144
13	H	0.080
14	H	0.080
15	C	-0.294
16	H	0.090
17	H	0.090
18	H	0.097

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

	x	y	z	Total
	0.412	-1.615	0.000	1.667
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.867	3.394	0.000
y	3.394	-52.016	0.000
z	0.000	0.000	-48.726

Traceless
	x	y	z
x	4.503	3.394	0.000
y	3.394	-4.719	0.000
z	0.000	0.000	0.216

Polar
3z²-r²	0.432
x²-y²	6.148
xy	3.394
xz	0.000
yz	0.000

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

	x	y	z
x	15.008	-2.369	0.000
y	-2.369	12.646	0.000
z	0.000	0.000	9.888

<r²> (average value of r²) Å²

<r²>	413.638
(<r²>)^1/2	20.338

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

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

States and conformations

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