CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-595.906220
Energy at 298.15K	-595.918873
Nuclear repulsion energy	284.285304

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3011	3002	43.33
2	A'	2978	2969	39.14
3	A'	2953	2944	47.64
4	A'	2948	2939	36.76
5	A'	2938	2930	14.96
6	A'	2927	2918	5.61
7	A'	2588	2580	9.61
8	A'	1481	1477	5.97
9	A'	1471	1466	0.24
10	A'	1459	1455	1.01
11	A'	1453	1449	1.01
12	A'	1450	1446	0.72
13	A'	1385	1381	1.12
14	A'	1354	1350	0.46
15	A'	1339	1335	7.36
16	A'	1279	1276	4.22
17	A'	1213	1210	22.36
18	A'	1100	1097	2.82
19	A'	1022	1019	0.62
20	A'	1016	1013	0.91
21	A'	980	977	0.19
22	A'	876	873	0.49
23	A'	827	825	0.43
24	A'	687	685	5.12
25	A'	425	424	1.44
26	A'	336	335	0.23
27	A'	238	237	1.02
28	A'	115	115	0.93
29	A"	3023	3014	30.72
30	A"	3006	2997	62.55
31	A"	2980	2971	36.35
32	A"	2962	2953	5.31
33	A"	2942	2933	0.82
34	A"	1469	1465	6.08
35	A"	1304	1300	0.24
36	A"	1299	1295	0.51
37	A"	1255	1252	0.16
38	A"	1192	1189	0.22
39	A"	1051	1048	1.56
40	A"	944	941	0.07
41	A"	826	824	1.22
42	A"	746	744	0.07
43	A"	721	719	4.01
44	A"	243	242	0.01
45	A"	172	171	10.31
46	A"	143	143	1.34
47	A"	97	96	2.09
48	A"	64	64	1.60

Unscaled Zero Point Vibrational Energy (zpe) 34143.8 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 34041.3 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 BLYP/cc-pVTZ

A	B	C
0.47248	0.02603	0.02525

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.445	1.695	0.000
H2	-3.690	1.159	0.000
C3	-1.510	0.079	0.000
H4	-1.800	-0.489	0.890
H5	-1.800	-0.489	-0.890
C6	0.000	0.355	0.000
H7	0.259	0.960	-0.881
H8	0.259	0.960	0.881
C9	0.838	-0.940	0.000
H10	0.573	-1.546	0.880
H11	0.573	-1.546	-0.880
C12	2.359	-0.686	0.000
H13	2.623	-0.079	0.879
H14	2.623	-0.079	-0.879
C15	3.193	-1.979	0.000
H16	2.977	-2.591	0.886
H17	2.977	-2.591	-0.886
H18	4.268	-1.761	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		1.3556	1.8675	2.4455	2.4455	2.7883	2.9373	2.9373	4.2103	4.5160	4.5160	5.3614	5.4417	5.4417	6.7296	6.9686	6.9686	7.5505
H2	1.3556		2.4330	2.6610	2.6610	3.7766	4.0508	4.0508	4.9912	5.1255	5.1255	6.3237	6.4936	6.4936	7.5645	7.7008	7.7008	8.4768
C3	1.8675	2.4330		1.0952	1.0952	1.5350	2.1636	2.1636	2.5598	2.7850	2.7850	3.9434	4.2288	4.2288	5.1333	5.2962	5.2962	6.0637
H4	2.4455	2.6610	1.0952		1.7809	2.1784	3.0784	2.5175	2.8209	2.5983	3.1443	4.2575	4.4424	4.7819	5.2859	5.2194	5.5134	6.2634
H5	2.4455	2.6610	1.0952	1.7809		2.1784	2.5175	3.0784	2.8209	3.1443	2.5983	4.2575	4.7819	4.4424	5.2859	5.5134	5.2194	6.2634
C6	2.7883	3.7766	1.5350	2.1784	2.1784		1.0997	1.0997	1.5429	2.1724	2.1724	2.5780	2.8008	2.8008	3.9551	4.2814	4.2814	4.7637
H7	2.9373	4.0508	2.1636	3.0784	2.5175	1.0997		1.7625	2.1732	3.0796	2.5260	2.8096	3.1259	2.5831	4.2455	4.8089	4.4724	4.9248
H8	2.9373	4.0508	2.1636	2.5175	3.0784	1.0997	1.7625		2.1732	2.5260	3.0796	2.8096	2.5831	3.1259	4.2455	4.4724	4.8089	4.9248
C9	4.2103	4.9912	2.5598	2.8209	2.8209	1.5429	2.1732	2.1732		1.1012	1.1012	1.5416	2.1681	2.1681	2.5735	2.8436	2.8436	3.5265
H10	4.5160	5.1255	2.7850	2.5983	3.1443	2.1724	3.0796	2.5260	1.1012		1.7607	2.1688	2.5209	3.0743	2.7970	2.6212	3.1608	3.8041
H11	4.5160	5.1255	2.7850	3.1443	2.5983	2.1724	2.5260	3.0796	1.1012	1.7607		2.1688	3.0743	2.5209	2.7970	3.1608	2.6212	3.8041
C12	5.3614	6.3237	3.9434	4.2575	4.2575	2.5780	2.8096	2.8096	1.5416	2.1688	2.1688		1.1003	1.1003	1.5393	2.1909	2.1909	2.1913
H13	5.4417	6.4936	4.2288	4.4424	4.7819	2.8008	3.1259	2.5831	2.1681	2.5209	3.0743	1.1003		1.7584	2.1695	2.5368	3.0905	2.5110
H14	5.4417	6.4936	4.2288	4.7819	4.4424	2.8008	2.5831	3.1259	2.1681	3.0743	2.5209	1.1003	1.7584		2.1695	3.0905	2.5368	2.5110
C15	6.7296	7.5645	5.1333	5.2859	5.2859	3.9551	4.2455	4.2455	2.5735	2.7970	2.7970	1.5393	2.1695	2.1695		1.0982	1.0982	1.0971
H16	6.9686	7.7008	5.2962	5.2194	5.5134	4.2814	4.8089	4.4724	2.8436	2.6212	3.1608	2.1909	2.5368	3.0905	1.0982		1.7720	1.7721
H17	6.9686	7.7008	5.2962	5.5134	5.2194	4.2814	4.4724	4.8089	2.8436	3.1608	2.6212	2.1909	3.0905	2.5368	1.0982	1.7720		1.7721
H18	7.5505	8.4768	6.0637	6.2634	6.2634	4.7637	4.9248	4.9248	3.5265	3.8041	3.8041	2.1913	2.5110	2.5110	1.0971	1.7721	1.7721

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	108.431	S1	C3	H5	108.431
S1	C3	C6	109.680	H2	S1	C3	96.740
C3	C6	H7	109.291	C3	C6	H8	109.291
C3	C6	C9	112.543	H4	C3	H5	108.788
H4	C3	C6	110.723	H5	C3	C6	110.723
C6	C9	H10	109.353	C6	C9	H11	109.353
C6	C9	C12	113.403	H7	C6	H8	106.517
H7	C6	C9	109.508	H8	C6	C9	109.508
C9	C12	H13	109.169	C9	C12	H14	109.169
C9	C12	C15	113.299	H10	C9	H11	106.153
H10	C9	C12	109.161	H11	C9	C12	109.161
C12	C15	H16	111.230	C12	C15	H17	111.230
C12	C15	H18	111.332	H13	C12	H14	106.089
H13	C12	C15	109.431	H14	C12	C15	109.431
H16	C15	H17	107.562	H16	C15	H18	107.650
H17	C15	H18	107.650

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	S	-0.162
2	H	0.073
3	C	-0.156
4	H	0.098
5	H	0.098
6	C	-0.137
7	H	0.086
8	H	0.086
9	C	-0.123
10	H	0.071
11	H	0.071
12	C	-0.127
13	H	0.075
14	H	0.075
15	C	-0.286
16	H	0.084
17	H	0.084
18	H	0.090

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

	x	y	z	Total
	0.465	-1.596	0.000	1.662
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.710	3.541	0.000
y	3.541	-52.427	0.000
z	0.000	0.000	-49.173

Traceless
	x	y	z
x	4.090	3.541	0.000
y	3.541	-4.485	0.000
z	0.000	0.000	0.395

Polar
3z²-r²	0.791
x²-y²	5.717
xy	3.541
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>	420.768
(<r²>)^1/2	20.513

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

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

States and conformations

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