CCCBDB calculation results Page

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

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-595.894814
Energy at 298.15K	-595.907492
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 B1B95/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3011	35.82
2	A'	3087	2957	35.07
3	A'	3063	2934	46.63
4	A'	3057	2928	37.40
5	A'	3056	2927	9.38
6	A'	3043	2915	8.18
7	A'	2722	2607	4.38
8	A'	1487	1424	8.50
9	A'	1477	1415	0.14
10	A'	1467	1406	1.53
11	A'	1465	1404	1.26
12	A'	1462	1400	0.99
13	A'	1402	1343	0.45
14	A'	1394	1335	3.87
15	A'	1356	1299	7.52
16	A'	1284	1230	6.87
17	A'	1221	1169	14.40
18	A'	1143	1095	2.28
19	A'	1095	1049	0.21
20	A'	1081	1036	0.82
21	A'	1047	1003	0.12
22	A'	915	876	0.63
23	A'	864	827	1.03
24	A'	754	722	4.46
25	A'	432	414	1.10
26	A'	344	329	0.21
27	A'	245	234	1.02
28	A'	114	109	0.98
29	A"	3150	3017	21.19
30	A"	3135	3003	56.01
31	A"	3111	2980	32.26
32	A"	3097	2967	3.43
33	A"	3075	2946	1.41
34	A"	1475	1413	7.49
35	A"	1317	1261	0.45
36	A"	1312	1256	0.35
37	A"	1270	1216	0.18
38	A"	1207	1156	0.19
39	A"	1067	1022	1.64
40	A"	952	912	0.06
41	A"	831	796	1.34
42	A"	749	717	0.05
43	A"	724	694	3.93
44	A"	243	233	0.01
45	A"	151	144	3.38
46	A"	133	127	4.49
47	A"	75	72	2.99
48	A"	56	54	6.50

Unscaled Zero Point Vibrational Energy (zpe) 35173.5 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 33692.7 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 B1B95/aug-cc-pVDZ

A	B	C
0.47835	0.02687	0.02605

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.393	1.680	0.000
H2	-3.643	1.169	0.000
C3	-1.495	0.085	0.000
H4	-1.779	-0.485	0.890
H5	-1.779	-0.485	-0.890
C6	0.000	0.352	0.000
H7	0.261	0.954	-0.880
H8	0.261	0.954	0.880
C9	0.817	-0.932	0.000
H10	0.550	-1.536	0.879
H11	0.550	-1.536	-0.879
C12	2.319	-0.683	0.000
H13	2.583	-0.078	0.878
H14	2.583	-0.078	-0.878
C15	3.136	-1.965	0.000
H16	2.915	-2.574	0.885
H17	2.915	-2.574	-0.885
H18	4.211	-1.754	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		1.3504	1.8302	2.4201	2.4201	2.7369	2.8892	2.8892	4.1390	4.4473	4.4473	5.2712	5.3496	5.3496	6.6225	6.8602	6.8602	7.4435
H2	1.3504		2.4055	2.6456	2.6456	3.7332	4.0079	4.0079	4.9301	5.0663	5.0663	6.2424	6.4093	6.4093	7.4680	7.6028	7.6028	8.3799
C3	1.8302	2.4055		1.0946	1.0946	1.5185	2.1481	2.1481	2.5263	2.7539	2.7539	3.8903	4.1741	4.1741	5.0645	5.2257	5.2257	5.9950
H4	2.4201	2.6456	1.0946		1.7795	2.1583	3.0608	2.4972	2.7809	2.5553	3.1077	4.1980	4.3807	4.7239	5.2097	5.1385	5.4363	6.1873
H5	2.4201	2.6456	1.0946	1.7795		2.1583	2.4972	3.0608	2.7809	3.1077	2.5553	4.1980	4.7239	4.3807	5.2097	5.4363	5.1385	6.1873
C6	2.7369	3.7332	1.5185	2.1583	2.1583		1.0981	1.0981	1.5223	2.1542	2.1542	2.5392	2.7613	2.7613	3.8991	4.2244	4.2244	4.7082
H7	2.8892	4.0079	2.1481	3.0608	2.4972	1.0981		1.7604	2.1548	3.0629	2.5073	2.7729	3.0894	2.5404	4.1906	4.7551	4.4153	4.8692
H8	2.8892	4.0079	2.1481	2.4972	3.0608	1.0981	1.7604		2.1548	2.5073	3.0629	2.7729	2.5404	3.0894	4.1906	4.4153	4.7551	4.8692
C9	4.1390	4.9301	2.5263	2.7809	2.7809	1.5223	2.1548	2.1548		1.0995	1.0995	1.5218	2.1486	2.1486	2.5382	2.8073	2.8073	3.4916
H10	4.4473	5.0663	2.7539	2.5553	3.1077	2.1542	3.0629	2.5073	1.0995		1.7580	2.1514	2.5017	3.0570	2.7648	2.5832	3.1281	3.7713
H11	4.4473	5.0663	2.7539	3.1077	2.5553	2.1542	2.5073	3.0629	1.0995	1.7580		2.1514	3.0570	2.5017	2.7648	3.1281	2.5832	3.7713
C12	5.2712	6.2424	3.8903	4.1980	4.1980	2.5392	2.7729	2.7729	1.5218	2.1514	2.1514		1.0985	1.0985	1.5202	2.1715	2.1715	2.1742
H13	5.3496	6.4093	4.1741	4.3807	4.7239	2.7613	3.0894	2.5404	2.1486	2.5017	3.0570	1.0985		1.7557	2.1536	2.5184	3.0741	2.4963
H14	5.3496	6.4093	4.1741	4.7239	4.3807	2.7613	2.5404	3.0894	2.1486	3.0570	2.5017	1.0985	1.7557		2.1536	3.0741	2.5184	2.4963
C15	6.6225	7.4680	5.0645	5.2097	5.2097	3.8991	4.1906	4.1906	2.5382	2.7648	2.7648	1.5202	2.1536	2.1536		1.0968	1.0968	1.0954
H16	6.8602	7.6028	5.2257	5.1385	5.4363	4.2244	4.7551	4.4153	2.8073	2.5832	3.1281	2.1715	2.5184	3.0741	1.0968		1.7701	1.7703
H17	6.8602	7.6028	5.2257	5.4363	5.1385	4.2244	4.4153	4.7551	2.8073	3.1281	2.5832	2.1715	3.0741	2.5184	1.0968	1.7701		1.7703
H18	7.4435	8.3799	5.9950	6.1873	6.1873	4.7082	4.8692	4.8692	3.4916	3.7713	3.7713	2.1742	2.4963	2.4963	1.0954	1.7703	1.7703

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	109.072	S1	C3	H5	109.072
S1	C3	C6	109.280	H2	S1	C3	97.128
C3	C6	H7	109.302	C3	C6	H8	109.302
C3	C6	C9	112.364	H4	C3	H5	108.758
H4	C3	C6	110.315	H5	C3	C6	110.315
C6	C9	H10	109.440	C6	C9	H11	109.440
C6	C9	C12	113.055	H7	C6	H8	106.558
H7	C6	C9	109.573	H8	C6	C9	109.573
C9	C12	H13	109.098	C9	C12	H14	109.098
C9	C12	C15	113.104	H10	C9	H11	106.154
H10	C9	C12	109.259	H11	C9	C12	109.259
C12	C15	H16	111.112	C12	C15	H17	111.112
C12	C15	H18	111.421	H13	C12	H14	106.100
H13	C12	C15	109.599	H14	C12	C15	109.599
H16	C15	H17	107.595	H16	C15	H18	107.711
H17	C15	H18	107.711

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	0.251
2	H	0.050
3	C	0.447
4	H	-0.322
5	H	-0.322
6	C	0.789
7	H	-0.393
8	H	-0.393
9	C	0.582
10	H	-0.445
11	H	-0.445
12	C	0.816
13	H	-0.366
14	H	-0.366
15	C	0.690
16	H	-0.195
17	H	-0.195
18	H	-0.186

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

	x	y	z	Total
	0.461	-1.669	0.000	1.732
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.844	3.590	0.000
y	3.590	-51.993	0.000
z	0.000	0.000	-48.563

Traceless
	x	y	z
x	4.434	3.590	0.000
y	3.590	-4.790	0.000
z	0.000	0.000	0.356

Polar
3z²-r²	0.711
x²-y²	6.150
xy	3.590
xz	0.000
yz	0.000

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

	x	y	z
x	15.032	-2.232	0.000
y	-2.232	12.979	0.000
z	0.000	0.000	10.789

<r²> (average value of r²) Å²

<r²>	408.839
(<r²>)^1/2	20.220

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

using model chemistry: B1B95/aug-cc-pVDZ

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: B1B95/aug-cc-pVDZ

States and conformations

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