CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-595.863591
Energy at 298.15K	-595.876462
Nuclear repulsion energy	286.444536

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3015	31.83
2	A'	3058	2951	36.65
3	A'	3038	2931	31.31
4	A'	3036	2930	39.38
5	A'	3028	2922	20.93
6	A'	3017	2911	9.09
7	A'	2693	2599	8.79
8	A'	1483	1431	6.43
9	A'	1474	1422	0.18
10	A'	1463	1412	2.23
11	A'	1462	1411	0.16
12	A'	1458	1407	0.09
13	A'	1403	1354	0.62
14	A'	1398	1349	1.97
15	A'	1360	1313	8.57
16	A'	1290	1245	5.77
17	A'	1224	1181	18.95
18	A'	1139	1100	2.83
19	A'	1089	1051	0.20
20	A'	1075	1038	0.59
21	A'	1041	1005	0.10
22	A'	915	883	0.81
23	A'	866	835	1.34
24	A'	748	722	3.91
25	A'	437	422	1.24
26	A'	347	335	0.25
27	A'	247	238	1.08
28	A'	115	111	0.94
29	A"	3120	3011	43.94
30	A"	3117	3008	30.38
31	A"	3084	2977	35.10
32	A"	3069	2962	6.81
33	A"	3049	2942	1.04
34	A"	1470	1419	7.10
35	A"	1320	1274	0.62
36	A"	1316	1270	0.15
37	A"	1272	1228	0.35
38	A"	1207	1165	0.08
39	A"	1067	1029	1.90
40	A"	955	922	0.01
41	A"	837	808	1.73
42	A"	761	735	0.13
43	A"	741	715	5.06
44	A"	255	246	0.04
45	A"	197	190	16.95
46	A"	150	145	1.07
47	A"	103	99	2.25
48	A"	67	64	1.37

Unscaled Zero Point Vibrational Energy (zpe) 35093.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33864.8 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/cc-pVDZ

A	B	C
0.47536	0.02658	0.02578

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.409	1.686	0.000
H2	-3.659	1.161	0.000
C3	-1.501	0.088	0.000
H4	-1.791	-0.488	0.893
H5	-1.791	-0.488	-0.893
C6	0.000	0.353	0.000
H7	0.262	0.962	-0.883
H8	0.262	0.962	0.883
C9	0.824	-0.934	0.000
H10	0.554	-1.544	0.882
H11	0.554	-1.544	-0.882
C12	2.332	-0.687	0.000
H13	2.599	-0.076	0.881
H14	2.599	-0.076	-0.881
C15	3.153	-1.972	0.000
H16	2.935	-2.588	0.888
H17	2.935	-2.588	-0.888
H18	4.234	-1.760	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		1.3562	1.8386	2.4306	2.4306	2.7536	2.9052	2.9052	4.1617	4.4712	4.4712	5.3018	5.3823	5.3823	6.6572	6.9004	6.9004	7.4836
H2	1.3562		2.4106	2.6471	2.6471	3.7474	4.0244	4.0244	4.9487	5.0838	5.0838	6.2695	6.4404	6.4404	7.4980	7.6370	7.6370	8.4161
C3	1.8386	2.4106		1.1014	1.1014	1.5238	2.1565	2.1565	2.5394	2.7681	2.7681	3.9099	4.1969	4.1969	5.0890	5.2557	5.2557	6.0247
H4	2.4306	2.6471	1.1014		1.7856	2.1704	3.0774	2.5130	2.7989	2.5715	3.1247	4.2226	4.4094	4.7528	5.2382	5.1711	5.4693	6.2215
H5	2.4306	2.6471	1.1014	1.7856		2.1704	2.5130	3.0774	2.7989	3.1247	2.5715	4.2226	4.7528	4.4094	5.2382	5.4693	5.1711	6.2215
C6	2.7536	3.7474	1.5238	2.1704	2.1704		1.1045	1.1045	1.5279	2.1637	2.1637	2.5532	2.7781	2.7781	3.9173	4.2484	4.2484	4.7316
H7	2.9052	4.0244	2.1565	3.0774	2.5130	1.1045		1.7669	2.1655	3.0789	2.5222	2.7899	3.1073	2.5576	4.2124	4.7835	4.4432	4.8953
H8	2.9052	4.0244	2.1565	2.5130	3.0774	1.1045	1.7669		2.1655	2.5222	3.0789	2.7899	2.5576	3.1073	4.2124	4.4432	4.7835	4.8953
C9	4.1617	4.9487	2.5394	2.7989	2.7989	1.5279	2.1655	2.1655		1.1060	1.1060	1.5275	2.1593	2.1593	2.5496	2.8248	2.8248	3.5081
H10	4.4712	5.0838	2.7681	2.5715	3.1247	2.1637	3.0789	2.5222	1.1060		1.7646	2.1613	2.5171	3.0733	2.7777	2.5997	3.1454	3.7899
H11	4.4712	5.0838	2.7681	3.1247	2.5715	2.1637	2.5222	3.0789	1.1060	1.7646		2.1613	3.0733	2.5171	2.7777	3.1454	2.5997	3.7899
C12	5.3018	6.2695	3.9099	4.2226	4.2226	2.5532	2.7899	2.7899	1.5275	2.1613	2.1613		1.1051	1.1051	1.5246	2.1827	2.1827	2.1837
H13	5.3823	6.4404	4.1969	4.4094	4.7528	2.7781	3.1073	2.5576	2.1593	2.5171	3.0733	1.1051		1.7621	2.1623	2.5335	3.0902	2.5064
H14	5.3823	6.4404	4.1969	4.7528	4.4094	2.7781	2.5576	3.1073	2.1593	3.0733	2.5171	1.1051	1.7621		2.1623	3.0902	2.5335	2.5064
C15	6.6572	7.4980	5.0890	5.2382	5.2382	3.9173	4.2124	4.2124	2.5496	2.7777	2.7777	1.5246	2.1623	2.1623		1.1026	1.1026	1.1011
H16	6.9004	7.6370	5.2557	5.1711	5.4693	4.2484	4.7835	4.4432	2.8248	2.5997	3.1454	2.1827	2.5335	3.0902	1.1026		1.7767	1.7776
H17	6.9004	7.6370	5.2557	5.4693	5.1711	4.2484	4.4432	4.7835	2.8248	3.1454	2.5997	2.1827	3.0902	2.5335	1.1026	1.7767		1.7776
H18	7.4836	8.4161	6.0247	6.2215	6.2215	4.7316	4.8953	4.8953	3.5081	3.7899	3.7899	2.1837	2.5064	2.5064	1.1011	1.7776	1.7776

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	108.937	S1	C3	H5	108.937
S1	C3	C6	109.604	H2	S1	C3	96.810
C3	C6	H7	109.231	C3	C6	H8	109.231
C3	C6	C9	112.639	H4	C3	H5	108.314
H4	C3	C6	110.504	H5	C3	C6	110.504
C6	C9	H10	109.420	C6	C9	H11	109.420
C6	C9	C12	113.361	H7	C6	H8	106.239
H7	C6	C9	109.648	H8	C6	C9	109.648
C9	C12	H13	109.169	C9	C12	H14	109.169
C9	C12	C15	113.308	H10	C9	H11	105.834
H10	C9	C12	109.264	H11	C9	C12	109.264
C12	C15	H16	111.345	C12	C15	H17	111.345
C12	C15	H18	111.517	H13	C12	H14	105.740
H13	C12	C15	109.587	H14	C12	C15	109.587
H16	C15	H17	107.353	H16	C15	H18	107.533
H17	C15	H18	107.533

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	-0.121
2	H	0.088
3	C	-0.161
4	H	0.072
5	H	0.072
6	C	-0.061
7	H	0.048
8	H	0.048
9	C	-0.074
10	H	0.033
11	H	0.033
12	C	-0.100
13	H	0.036
14	H	0.036
15	C	-0.071
16	H	0.041
17	H	0.041
18	H	0.040

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

	x	y	z	Total
	0.291	-1.639	0.000	1.665
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.475	3.293	0.000
y	3.293	-51.148	0.000
z	0.000	0.000	-48.026

Traceless
	x	y	z
x	5.112	3.293	0.000
y	3.293	-4.898	0.000
z	0.000	0.000	-0.214

Polar
3z²-r²	-0.428
x²-y²	6.673
xy	3.293
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>	412.314
(<r²>)^1/2	20.306

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

using model chemistry: B3PW91/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: B3PW91/cc-pVDZ

States and conformations

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