CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-592.918609
Energy at 298.15K	-592.931581
Nuclear repulsion energy	286.068661

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	2999	31.23
2	A'	3075	2950	37.32
3	A'	3060	2936	16.67
4	A'	3052	2928	35.07
5	A'	3050	2926	7.91
6	A'	3038	2915	2.91
7	A'	2700	2590	18.72
8	A'	1565	1501	10.39
9	A'	1554	1491	5.88
10	A'	1542	1480	1.10
11	A'	1539	1476	0.75
12	A'	1530	1468	3.72
13	A'	1460	1401	6.85
14	A'	1403	1346	0.31
15	A'	1397	1341	7.81
16	A'	1346	1291	13.68
17	A'	1289	1237	10.46
18	A'	1153	1106	10.85
19	A'	1069	1025	0.96
20	A'	1061	1018	2.36
21	A'	1024	983	0.41
22	A'	919	882	1.87
23	A'	875	839	1.18
24	A'	745	714	3.25
25	A'	445	427	1.62
26	A'	351	337	0.43
27	A'	252	242	1.35
28	A'	119	114	1.06
29	A"	3137	3009	44.13
30	A"	3127	3000	38.02
31	A"	3106	2980	7.01
32	A"	3089	2964	2.93
33	A"	3069	2944	0.51
34	A"	1563	1500	10.35
35	A"	1373	1317	0.40
36	A"	1371	1316	0.46
37	A"	1326	1272	0.43
38	A"	1252	1202	0.03
39	A"	1124	1079	2.38
40	A"	999	958	0.00
41	A"	869	833	3.33
42	A"	782	751	0.18
43	A"	753	722	9.16
44	A"	253	242	0.14
45	A"	222	213	23.22
46	A"	150	144	0.87
47	A"	106	102	1.79
48	A"	67	64	1.29

Unscaled Zero Point Vibrational Energy (zpe) 35735.7 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 34284.8 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 B3PW91/3-21G*

A	B	C
0.47127	0.02652	0.02572

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.454	1.626	0.000
H2	-3.683	1.071	0.000
C3	-1.505	0.052	0.000
H4	-1.761	-0.530	0.893
H5	-1.761	-0.530	-0.893
C6	0.000	0.370	0.000
H7	0.244	0.971	-0.887
H8	0.244	0.971	0.887
C9	0.846	-0.917	0.000
H10	0.595	-1.518	0.886
H11	0.595	-1.518	-0.886
C12	2.358	-0.622	0.000
H13	2.607	-0.019	0.884
H14	2.607	-0.019	-0.884
C15	3.196	-1.912	0.000
H16	2.973	-2.516	0.888
H17	2.973	-2.516	-0.888
H18	4.269	-1.686	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		1.3482	1.8382	2.4339	2.4339	2.7568	2.9149	2.9149	4.1660	4.4687	4.4687	5.3110	5.3946	5.3946	6.6665	6.8850	6.8850	7.4944
H2	1.3482		2.4051	2.6565	2.6565	3.7494	4.0275	4.0275	4.9464	5.0791	5.0791	6.2738	6.4449	6.4449	7.4984	7.6138	7.6138	8.4165
C3	1.8382	2.4051		1.0954	1.0954	1.5386	2.1658	2.1658	2.5427	2.7679	2.7679	3.9211	4.2066	4.2066	5.0948	5.2382	5.2382	6.0297
H4	2.4339	2.6565	1.0954		1.7853	2.1696	3.0719	2.5040	2.7824	2.5550	3.1131	4.2150	4.3973	4.7428	5.2227	5.1338	5.4340	6.2039
H5	2.4339	2.6565	1.0954	1.7853		2.1696	2.5040	3.0719	2.7824	3.1131	2.5550	4.2150	4.7428	4.3973	5.2227	5.4340	5.1338	6.2039
C6	2.7568	3.7494	1.5386	2.1696	2.1696		1.0983	1.0983	1.5400	2.1693	2.1693	2.5579	2.7801	2.7801	3.9273	4.2380	4.2380	4.7382
H7	2.9149	4.0275	2.1658	3.0719	2.5040	1.0983		1.7735	2.1703	3.0757	2.5135	2.7910	3.1143	2.5616	4.2202	4.7704	4.4279	4.9032
H8	2.9149	4.0275	2.1658	2.5040	3.0719	1.0983	1.7735		2.1703	2.5135	3.0757	2.7910	2.5616	3.1143	4.2202	4.4279	4.7704	4.9032
C9	4.1660	4.9464	2.5427	2.7824	2.7824	1.5400	2.1703	2.1703		1.0999	1.0999	1.5401	2.1652	2.1652	2.5521	2.8059	2.8059	3.5082
H10	4.4687	5.0791	2.7679	2.5550	3.1131	2.1693	3.0757	2.5135	1.0999		1.7718	2.1666	2.5087	3.0705	2.7755	2.5788	3.1302	3.7825
H11	4.4687	5.0791	2.7679	3.1131	2.5550	2.1693	2.5135	3.0757	1.0999	1.7718		2.1666	3.0705	2.5087	2.7755	3.1302	2.5788	3.7825
C12	5.3110	6.2738	3.9211	4.2150	4.2150	2.5579	2.7910	2.7910	1.5401	2.1666	2.1666		1.0990	1.0990	1.5387	2.1810	2.1810	2.1874
H13	5.3946	6.4449	4.2066	4.3973	4.7428	2.7801	3.1143	2.5616	2.1652	2.5087	3.0705	1.0990		1.7690	2.1710	2.5240	3.0843	2.5146
H14	5.3946	6.4449	4.2066	4.7428	4.3973	2.7801	2.5616	3.1143	2.1652	3.0705	2.5087	1.0990	1.7690		2.1710	3.0843	2.5240	2.5146
C15	6.6665	7.4984	5.0948	5.2227	5.2227	3.9273	4.2202	4.2202	2.5521	2.7755	2.7755	1.5387	2.1710	2.1710		1.0971	1.0971	1.0964
H16	6.8850	7.6138	5.2382	5.1338	5.4340	4.2380	4.7704	4.4279	2.8059	2.5788	3.1302	2.1810	2.5240	3.0843	1.0971		1.7766	1.7768
H17	6.8850	7.6138	5.2382	5.4340	5.1338	4.2380	4.4279	4.7704	2.8059	3.1302	2.5788	2.1810	3.0843	2.5240	1.0971	1.7766		1.7768
H18	7.4944	8.4165	6.0297	6.2039	6.2039	4.7382	4.9032	4.9032	3.5082	3.7825	3.7825	2.1874	2.5146	2.5146	1.0964	1.7768	1.7768

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	109.510	S1	C3	H5	109.510
S1	C3	C6	109.130	H2	S1	C3	96.813
C3	C6	H7	109.306	C3	C6	H8	109.306
C3	C6	C9	111.364	H4	C3	H5	109.151
H4	C3	C6	109.763	H5	C3	C6	109.763
C6	C9	H10	109.385	C6	C9	H11	109.385
C6	C9	C12	112.288	H7	C6	H8	107.684
H7	C6	C9	109.551	H8	C6	C9	109.551
C9	C12	H13	109.116	C9	C12	H14	109.116
C9	C12	C15	111.979	H10	C9	H11	107.308
H10	C9	C12	109.173	H11	C9	C12	109.173
C12	C15	H16	110.557	C12	C15	H17	110.557
C12	C15	H18	111.107	H13	C12	H14	107.187
H13	C12	C15	109.661	H14	C12	C15	109.661
H16	C15	H17	108.124	H16	C15	H18	108.197
H17	C15	H18	108.197

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	S	-0.076
2	H	0.132
3	C	-0.585
4	H	0.241
5	H	0.241
6	C	-0.437
7	H	0.229
8	H	0.229
9	C	-0.402
10	H	0.210
11	H	0.210
12	C	-0.428
13	H	0.213
14	H	0.213
15	C	-0.615
16	H	0.208
17	H	0.208
18	H	0.211

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

	x	y	z	Total
	0.362	-1.829	0.000	1.864
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.505	3.667	0.000
y	3.667	-51.360	0.000
z	0.000	0.000	-48.306

Traceless
	x	y	z
x	5.328	3.667	0.000
y	3.667	-4.954	0.000
z	0.000	0.000	-0.374

Polar
3z²-r²	-0.748
x²-y²	6.854
xy	3.667
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>	413.016
(<r²>)^1/2	20.323

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

using model chemistry: B3PW91/3-21G*

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: B3PW91/3-21G*

States and conformations

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