CCCBDB calculation results Page

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

Energy calculated at SVWN/6-311G**

	hartrees
Energy at 0K	-593.891721
Energy at 298.15K	-593.904437
Nuclear repulsion energy	289.382857

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 SVWN/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3052	3020	21.46
2	A'	2978	2947	29.51
3	A'	2964	2934	31.63
4	A'	2952	2922	40.38
5	A'	2947	2917	1.14
6	A'	2930	2900	6.93
7	A'	2622	2595	4.09
8	A'	1438	1423	16.44
9	A'	1428	1413	1.32
10	A'	1416	1401	2.15
11	A'	1411	1397	0.97
12	A'	1407	1393	0.52
13	A'	1354	1340	0.02
14	A'	1350	1336	13.38
15	A'	1316	1302	7.85
16	A'	1247	1234	18.23
17	A'	1190	1177	9.54
18	A'	1125	1113	6.03
19	A'	1085	1074	0.19
20	A'	1073	1062	2.72
21	A'	1038	1028	1.23
22	A'	899	889	2.09
23	A'	842	833	2.05
24	A'	752	745	2.69
25	A'	431	427	0.99
26	A'	345	341	0.39
27	A'	243	241	1.07
28	A'	112	110	1.09
29	A"	3037	3005	34.12
30	A"	3035	3003	11.88
31	A"	2997	2966	33.21
32	A"	2985	2954	0.24
33	A"	2960	2930	1.96
34	A"	1427	1412	12.72
35	A"	1273	1259	1.24
36	A"	1270	1256	0.00
37	A"	1231	1218	0.72
38	A"	1170	1158	0.27
39	A"	1038	1028	5.82
40	A"	928	918	0.32
41	A"	813	805	4.31
42	A"	741	734	1.04
43	A"	718	711	6.92
44	A"	250	247	0.02
45	A"	184	182	19.95
46	A"	145	143	2.21
47	A"	96	95	2.68
48	A"	63	63	2.36

Unscaled Zero Point Vibrational Energy (zpe) 34152.9 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 33797.7 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 SVWN/6-311G**

A	B	C
0.47676	0.02735	0.02651

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

Geometric Data calculated at SVWN/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.347	1.697	0.000
H2	-3.611	1.200	0.000
C3	-1.485	0.098	0.000
H4	-1.771	-0.478	0.895
H5	-1.771	-0.478	-0.895
C6	0.000	0.348	0.000
H7	0.270	0.955	-0.885
H8	0.270	0.955	0.885
C9	0.800	-0.932	0.000
H10	0.525	-1.541	0.883
H11	0.525	-1.541	-0.883
C12	2.293	-0.701	0.000
H13	2.563	-0.091	0.882
H14	2.563	-0.091	-0.882
C15	3.081	-1.987	0.000
H16	2.845	-2.597	0.888
H17	2.845	-2.597	-0.888
H18	4.167	-1.808	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		1.3582	1.8170	2.4214	2.4214	2.7073	2.8612	2.8612	4.1014	4.4181	4.4181	5.2231	5.2996	5.2996	6.5610	6.7961	6.7961	7.3977
H2	1.3582		2.3951	2.6466	2.6466	3.7104	3.9889	3.9889	4.8999	5.0405	5.0405	6.2025	6.3692	6.3692	7.4130	7.5423	7.5423	8.3399
C3	1.8170	2.3951		1.1019	1.1019	1.5058	2.1444	2.1444	2.5066	2.7400	2.7400	3.8610	4.1470	4.1470	5.0198	5.1765	5.1765	5.9647
H4	2.4214	2.6466	1.1019		1.7904	2.1491	3.0636	2.4936	2.7600	2.5303	3.0927	4.1666	4.3507	4.6995	5.1596	5.0786	5.3825	6.1504
H5	2.4214	2.6466	1.1019	1.7904		2.1491	2.4936	3.0636	2.7600	3.0927	2.5303	4.1666	4.6995	4.3507	5.1596	5.3825	5.0786	6.1504
C6	2.7073	3.7104	1.5058	2.1491	2.1491		1.1062	1.1062	1.5101	2.1510	2.1510	2.5214	2.7457	2.7457	3.8666	4.1901	4.1901	4.6921
H7	2.8612	3.9889	2.1444	3.0636	2.4936	1.1062		1.7693	2.1505	3.0695	2.5093	2.7594	3.0772	2.5198	4.1643	4.7314	4.3869	4.8581
H8	2.8612	3.9889	2.1444	2.4936	3.0636	1.1062	1.7693		2.1505	2.5093	3.0695	2.7594	2.5198	3.0772	4.1643	4.3869	4.7314	4.8581
C9	4.1014	4.8999	2.5066	2.7600	2.7600	1.5101	2.1505	2.1505		1.1075	1.1075	1.5101	2.1428	2.1428	2.5133	2.7820	2.7820	3.4789
H10	4.4181	5.0405	2.7400	2.5303	3.0927	2.1510	3.0695	2.5093	1.1075		1.7662	2.1469	2.5012	3.0610	2.7409	2.5484	3.1032	3.7569
H11	4.4181	5.0405	2.7400	3.0927	2.5303	2.1510	2.5093	3.0695	1.1075	1.7662		2.1469	3.0610	2.5012	2.7409	3.1032	2.5484	3.7569
C12	5.2231	6.2025	3.8610	4.1666	4.1666	2.5214	2.7594	2.7594	1.5101	2.1469	2.1469		1.1057	1.1057	1.5089	2.1652	2.1652	2.1770
H13	5.2996	6.3692	4.1470	4.3507	4.6995	2.7457	3.0772	2.5198	2.1428	2.5012	3.0610	1.1057		1.7631	2.1546	2.5221	3.0807	2.5098
H14	5.2996	6.3692	4.1470	4.6995	4.3507	2.7457	2.5198	3.0772	2.1428	3.0610	2.5012	1.1057	1.7631		2.1546	3.0807	2.5221	2.5098
C15	6.5610	7.4130	5.0198	5.1596	5.1596	3.8666	4.1643	4.1643	2.5133	2.7409	2.7409	1.5089	2.1546	2.1546		1.1027	1.1027	1.1005
H16	6.7961	7.5423	5.1765	5.0786	5.3825	4.1901	4.7314	4.3869	2.7820	2.5484	3.1032	2.1652	2.5221	3.0807	1.1027		1.7754	1.7776
H17	6.7961	7.5423	5.1765	5.3825	5.0786	4.1901	4.3869	4.7314	2.7820	3.1032	2.5484	2.1652	3.0807	2.5221	1.1027	1.7754		1.7776
H18	7.3977	8.3399	5.9647	6.1504	6.1504	4.6921	4.8581	4.8581	3.4789	3.7569	3.7569	2.1770	2.5098	2.5098	1.1005	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	109.670	S1	C3	H5	109.670
S1	C3	C6	108.765	H2	S1	C3	96.871
C3	C6	H7	109.408	C3	C6	H8	109.408
C3	C6	C9	112.429	H4	C3	H5	108.664
H4	C3	C6	110.031	H5	C3	C6	110.031
C6	C9	H10	109.561	C6	C9	H11	109.561
C6	C9	C12	113.202	H7	C6	H8	106.204
H7	C6	C9	109.599	H8	C6	C9	109.599
C9	C12	H13	109.031	C9	C12	H14	109.031
C9	C12	C15	112.716	H10	C9	H11	105.759
H10	C9	C12	109.244	H11	C9	C12	109.244
C12	C15	H16	111.052	C12	C15	H17	111.052
C12	C15	H18	112.140	H13	C12	H14	105.746
H13	C12	C15	110.036	H14	C12	C15	110.036
H16	C15	H17	107.223	H16	C15	H18	107.574
H17	C15	H18	107.574

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G** Charges (e)

Number	Element	Mulliken
1	S	-0.042
2	H	0.101
3	C	-0.483
4	H	0.195
5	H	0.195
6	C	-0.335
7	H	0.175
8	H	0.175
9	C	-0.300
10	H	0.151
11	H	0.151
12	C	-0.324
13	H	0.155
14	H	0.155
15	C	-0.414
16	H	0.147
17	H	0.147
18	H	0.153

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

	x	y	z	Total
	0.265	-1.776	0.000	1.796
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.954	3.193	0.000
y	3.193	-52.730	0.000
z	0.000	0.000	-49.444

Traceless
	x	y	z
x	6.133	3.193	0.000
y	3.193	-5.531	0.000
z	0.000	0.000	-0.603

Polar
3z²-r²	-1.205
x²-y²	7.776
xy	3.193
xz	0.000
yz	0.000

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

	x	y	z
x	14.052	-2.120	0.000
y	-2.120	12.075	0.000
z	0.000	0.000	9.273

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: SVWN/6-311G**

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: SVWN/6-311G**

States and conformations

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