CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-593.950648
Energy at 298.15K	-593.963882
Nuclear repulsion energy	288.028792

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 HF/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	2923	62.20
2	A'	3197	2910	39.27
3	A'	3158	2875	40.45
4	A'	3151	2869	38.81
5	A'	3144	2862	34.18
6	A'	3135	2854	8.96
7	A'	2850	2595	5.01
8	A'	1631	1485	7.18
9	A'	1621	1476	0.05
10	A'	1612	1468	4.03
11	A'	1610	1466	0.19
12	A'	1606	1462	0.16
13	A'	1542	1404	0.03
14	A'	1537	1400	2.57
15	A'	1501	1366	8.52
16	A'	1428	1300	8.18
17	A'	1356	1235	21.06
18	A'	1224	1114	2.55
19	A'	1129	1028	0.09
20	A'	1125	1025	0.05
21	A'	1088	990	0.38
22	A'	966	879	0.23
23	A'	938	854	1.66
24	A'	791	720	5.87
25	A'	468	426	1.36
26	A'	369	336	0.23
27	A'	264	240	1.13
28	A'	123	112	1.08
29	A"	3245	2955	31.32
30	A"	3209	2922	113.65
31	A"	3192	2906	18.04
32	A"	3170	2886	6.56
33	A"	3150	2868	0.89
34	A"	1614	1470	6.11
35	A"	1442	1313	0.26
36	A"	1440	1311	0.43
37	A"	1393	1269	0.06
38	A"	1327	1208	0.19
39	A"	1172	1067	1.26
40	A"	1039	946	0.06
41	A"	906	825	0.88
42	A"	813	740	0.04
43	A"	783	713	2.67
44	A"	263	239	0.04
45	A"	202	184	13.32
46	A"	150	136	1.64
47	A"	107	97	2.74
48	A"	67	61	2.16

Unscaled Zero Point Vibrational Energy (zpe) 37229.4 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 33893.7 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 HF/aug-cc-pVTZ

A	B	C
0.48554	0.02671	0.02591

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.426	1.647	0.000
H2	-3.656	1.143	0.000
C3	-1.497	0.075	0.000
H4	-1.774	-0.492	0.877
H5	-1.774	-0.492	-0.877
C6	0.000	0.358	0.000
H7	0.251	0.956	-0.871
H8	0.251	0.956	0.871
C9	0.833	-0.921	0.000
H10	0.575	-1.520	0.870
H11	0.575	-1.520	-0.870
C12	2.336	-0.657	0.000
H13	2.595	-0.058	0.869
H14	2.595	-0.058	-0.869
C15	3.168	-1.935	0.000
H16	2.957	-2.539	0.876
H17	2.957	-2.539	-0.876
H18	4.228	-1.712	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		1.3293	1.8261	2.4025	2.4025	2.7471	2.8988	2.8988	4.1494	4.4486	4.4486	5.2901	5.3731	5.3731	6.6422	6.8750	6.8750	7.4541
H2	1.3293		2.4081	2.6428	2.6428	3.7390	4.0071	4.0071	4.9406	5.0737	5.0737	6.2562	6.4238	6.4238	7.4854	7.6189	7.6189	8.3850
C3	1.8261	2.4081		1.0806	1.0806	1.5240	2.1428	2.1428	2.5344	2.7556	2.7556	3.9027	4.1853	4.1853	5.0795	5.2382	5.2382	5.9980
H4	2.4025	2.6428	1.0806		1.7547	2.1541	3.0420	2.4896	2.7839	2.5636	3.1025	4.2058	4.3899	4.7246	5.2221	5.1545	5.4445	6.1874
H5	2.4025	2.6428	1.0806	1.7547		2.1541	2.4896	3.0420	2.7839	3.1025	2.5636	4.2058	4.7246	4.3899	5.2221	5.4445	5.1545	6.1874
C6	2.7471	3.7390	1.5240	2.1541	2.1541		1.0854	1.0854	1.5269	2.1481	2.1481	2.5471	2.7678	2.7678	3.9106	4.2314	4.2314	4.7079
H7	2.8988	4.0071	2.1428	3.0420	2.4896	1.0854		1.7414	2.1494	3.0435	2.4965	2.7759	3.0899	2.5535	4.1976	4.7524	4.4198	4.8676
H8	2.8988	4.0071	2.1428	2.4896	3.0420	1.0854	1.7414		2.1494	2.4965	3.0435	2.7759	2.5535	3.0899	4.1976	4.4198	4.7524	4.8676
C9	4.1494	4.9406	2.5344	2.7839	2.7839	1.5269	2.1494	2.1494		1.0871	1.0871	1.5262	2.1454	2.1454	2.5452	2.8098	2.8098	3.4861
H10	4.4486	5.0737	2.7556	2.5636	3.1025	2.1481	3.0435	2.4965	1.0871		1.7404	2.1457	2.4928	3.0396	2.7663	2.5909	3.1244	3.7606
H11	4.4486	5.0737	2.7556	3.1025	2.5636	2.1481	2.4965	3.0435	1.0871	1.7404		2.1457	3.0396	2.4928	2.7663	3.1244	2.5909	3.7606
C12	5.2901	6.2562	3.9027	4.2058	4.2058	2.5471	2.7759	2.7759	1.5262	2.1457	2.1457		1.0863	1.0863	1.5249	2.1671	2.1671	2.1666
H13	5.3731	6.4238	4.1853	4.3899	4.7246	2.7678	3.0899	2.5535	2.1454	2.4928	3.0396	1.0863		1.7384	2.1458	2.5069	3.0545	2.4817
H14	5.3731	6.4238	4.1853	4.7246	4.3899	2.7678	2.5535	3.0899	2.1454	3.0396	2.4928	1.0863	1.7384		2.1458	3.0545	2.5069	2.4817
C15	6.6422	7.4854	5.0795	5.2221	5.2221	3.9106	4.1976	4.1976	2.5452	2.7663	2.7663	1.5249	2.1458	2.1458		1.0849	1.0849	1.0837
H16	6.8750	7.6189	5.2382	5.1545	5.4445	4.2314	4.7524	4.4198	2.8098	2.5909	3.1244	2.1671	2.5069	3.0545	1.0849		1.7519	1.7516
H17	6.8750	7.6189	5.2382	5.4445	5.1545	4.2314	4.4198	4.7524	2.8098	3.1244	2.5909	2.1671	3.0545	2.5069	1.0849	1.7519		1.7516
H18	7.4541	8.3850	5.9980	6.1874	6.1874	4.7079	4.8676	4.8676	3.4861	3.7606	3.7606	2.1666	2.4817	2.4817	1.0837	1.7516	1.7516

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	108.769	S1	C3	H5	108.769
S1	C3	C6	109.842	H2	S1	C3	98.260
C3	C6	H7	109.252	C3	C6	H8	109.252
C3	C6	C9	112.341	H4	C3	H5	108.557
H4	C3	C6	110.430	H5	C3	C6	110.430
C6	C9	H10	109.370	C6	C9	H11	109.370
C6	C9	C12	113.080	H7	C6	H8	106.677
H7	C6	C9	109.577	H8	C6	C9	109.577
C9	C12	H13	109.253	C9	C12	H14	109.253
C9	C12	C15	113.064	H10	C9	H11	106.343
H10	C9	C12	109.227	H11	C9	C12	109.227
C12	C15	H16	111.154	C12	C15	H17	111.154
C12	C15	H18	111.185	H13	C12	H14	106.288
H13	C12	C15	109.379	H14	C12	C15	109.379
H16	C15	H17	107.687	H16	C15	H18	107.746
H17	C15	H18	107.746

Electronic energy levels

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

Number	Element	Mulliken
1	S	-0.351
2	H	0.025
3	C	-0.418
4	H	0.260
5	H	0.260
6	C	-0.443
7	H	0.285
8	H	0.285
9	C	-0.265
10	H	0.271
11	H	0.271
12	C	-0.477
13	H	0.243
14	H	0.243
15	C	-0.998
16	H	0.268
17	H	0.268
18	H	0.272

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

	x	y	z	Total
	0.477	-1.777	0.000	1.840
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.334	4.021	0.000
y	4.021	-52.529	0.000
z	0.000	0.000	-48.808

Traceless
	x	y	z
x	4.335	4.021	0.000
y	4.021	-4.958	0.000
z	0.000	0.000	0.623

Polar
3z²-r²	1.247
x²-y²	6.195
xy	4.021
xz	0.000
yz	0.000

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

	x	y	z
x	13.996	-1.997	0.000
y	-1.997	12.121	0.000
z	0.000	0.000	10.263

<r²> (average value of r²) Å²

<r²>	410.785
(<r²>)^1/2	20.268

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

using model chemistry: HF/aug-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: HF/aug-cc-pVTZ

States and conformations

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