CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-595.930860
Energy at 298.15K	-595.943488
Nuclear repulsion energy	288.028416

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	2997	38.65
2	A'	3069	2947	37.95
3	A'	3043	2921	63.99
4	A'	3042	2920	16.77
5	A'	3035	2914	14.17
6	A'	3022	2901	7.85
7	A'	2715	2607	7.30
8	A'	1507	1447	9.27
9	A'	1498	1438	0.35
10	A'	1486	1427	1.29
11	A'	1483	1424	1.45
12	A'	1479	1420	0.54
13	A'	1410	1354	4.57
14	A'	1402	1346	0.15
15	A'	1367	1313	10.89
16	A'	1300	1248	14.11
17	A'	1240	1190	16.73
18	A'	1142	1096	4.12
19	A'	1085	1042	0.13
20	A'	1074	1031	1.09
21	A'	1040	998	0.39
22	A'	913	877	0.70
23	A'	868	834	1.90
24	A'	750	720	4.05
25	A'	430	413	1.16
26	A'	341	328	0.27
27	A'	242	233	1.13
28	A'	112	107	1.07
29	A"	3127	3003	29.44
30	A"	3114	2990	58.60
31	A"	3087	2964	34.81
32	A"	3072	2949	4.97
33	A"	3050	2928	1.40
34	A"	1496	1436	8.49
35	A"	1326	1273	0.48
36	A"	1323	1271	0.60
37	A"	1280	1229	0.48
38	A"	1216	1167	0.38
39	A"	1081	1038	4.26
40	A"	960	922	0.32
41	A"	838	805	2.73
42	A"	758	728	0.55
43	A"	733	704	4.85
44	A"	246	236	0.01
45	A"	148	142	1.17
46	A"	128	123	6.26
47	A"	71	68	1.17
48	A"	42	40	16.24

Unscaled Zero Point Vibrational Energy (zpe) 35155.5 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 33752.8 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 B1B95/6-311G**

A	B	C
0.47949	0.02686	0.02605

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.388	1.687	0.000
H2	-3.632	1.179	0.000
C3	-1.497	0.091	0.000
H4	-1.781	-0.476	0.887
H5	-1.781	-0.476	-0.887
C6	0.000	0.353	0.000
H7	0.262	0.953	-0.877
H8	0.262	0.953	0.877
C9	0.815	-0.934	0.000
H10	0.547	-1.536	0.876
H11	0.547	-1.536	-0.876
C12	2.318	-0.690	0.000
H13	2.584	-0.088	0.875
H14	2.584	-0.088	-0.875
C15	3.129	-1.977	0.000
H16	2.906	-2.583	0.881
H17	2.906	-2.583	-0.881
H18	4.202	-1.775	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		1.3440	1.8280	2.4160	2.4160	2.7352	2.8861	2.8861	4.1388	4.4461	4.4461	5.2724	5.3509	5.3509	6.6232	6.8588	6.8588	7.4436
H2	1.3440		2.3959	2.6366	2.6366	3.7242	3.9976	3.9976	4.9229	5.0590	5.0590	6.2364	6.4032	6.4032	7.4612	7.5943	7.5943	8.3716
C3	1.8280	2.3959		1.0905	1.0905	1.5193	2.1458	2.1458	2.5287	2.7550	2.7550	3.8940	4.1770	4.1770	5.0673	5.2265	5.2265	5.9961
H4	2.4160	2.6366	1.0905		1.7733	2.1552	3.0540	2.4932	2.7806	2.5571	3.1058	4.1991	4.3818	4.7226	5.2102	5.1387	5.4344	6.1855
H5	2.4160	2.6366	1.0905	1.7733		2.1552	2.4932	3.0540	2.7806	3.1058	2.5571	4.1991	4.7226	4.3818	5.2102	5.4344	5.1387	6.1855
C6	2.7352	3.7242	1.5193	2.1552	2.1552		1.0945	1.0945	1.5237	2.1528	2.1528	2.5422	2.7633	2.7633	3.9017	4.2245	4.2245	4.7098
H7	2.8861	3.9976	2.1458	3.0540	2.4932	1.0945		1.7542	2.1534	3.0576	2.5050	2.7743	3.0891	2.5444	4.1925	4.7529	4.4156	4.8715
H8	2.8861	3.9976	2.1458	2.4932	3.0540	1.0945	1.7542		2.1534	2.5050	3.0576	2.7743	2.5444	3.0891	4.1925	4.4156	4.7529	4.8715
C9	4.1388	4.9229	2.5287	2.7806	2.7806	1.5237	2.1534	2.1534		1.0960	1.0960	1.5233	2.1476	2.1476	2.5387	2.8054	2.8054	3.4897
H10	4.4461	5.0590	2.7550	2.5571	3.1058	2.1528	3.0576	2.5050	1.0960		1.7523	2.1498	2.4995	3.0517	2.7627	2.5817	3.1231	3.7661
H11	4.4461	5.0590	2.7550	3.1058	2.5571	2.1528	2.5050	3.0576	1.0960	1.7523		2.1498	3.0517	2.4995	2.7627	3.1231	2.5817	3.7661
C12	5.2724	6.2364	3.8940	4.1991	4.1991	2.5422	2.7743	2.7743	1.5233	2.1498	2.1498		1.0948	1.0948	1.5214	2.1696	2.1696	2.1735
H13	5.3509	6.4032	4.1770	4.3818	4.7226	2.7633	3.0891	2.5444	2.1476	2.4995	3.0517	1.0948		1.7495	2.1525	2.5165	3.0686	2.4958
H14	5.3509	6.4032	4.1770	4.7226	4.3818	2.7633	2.5444	3.0891	2.1476	3.0517	2.4995	1.0948	1.7495		2.1525	3.0686	2.5165	2.4958
C15	6.6232	7.4612	5.0673	5.2102	5.2102	3.9017	4.1925	4.1925	2.5387	2.7627	2.7627	1.5214	2.1525	2.1525		1.0927	1.0927	1.0913
H16	6.8588	7.5943	5.2265	5.1387	5.4344	4.2245	4.7529	4.4156	2.8054	2.5817	3.1231	2.1696	2.5165	3.0686	1.0927		1.7627	1.7631
H17	6.8588	7.5943	5.2265	5.4344	5.1387	4.2245	4.4156	4.7529	2.8054	3.1231	2.5817	2.1696	3.0686	2.5165	1.0927	1.7627		1.7631
H18	7.4436	8.3716	5.9961	6.1855	6.1855	4.7098	4.8715	4.8715	3.4897	3.7661	3.7661	2.1735	2.4958	2.4958	1.0913	1.7631	1.7631

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	109.125	S1	C3	H5	109.125
S1	C3	C6	109.253	H2	S1	C3	96.928
C3	C6	H7	109.288	C3	C6	H8	109.288
C3	C6	C9	112.405	H4	C3	H5	108.792
H4	C3	C6	110.260	H5	C3	C6	110.260
C6	C9	H10	109.446	C6	C9	H11	109.446
C6	C9	C12	113.094	H7	C6	H8	106.530
H7	C6	C9	109.578	H8	C6	C9	109.578
C9	C12	H13	109.131	C9	C12	H14	109.131
C9	C12	C15	112.983	H10	C9	H11	106.147
H10	C9	C12	109.236	H11	C9	C12	109.236
C12	C15	H16	111.132	C12	C15	H17	111.132
C12	C15	H18	111.528	H13	C12	H14	106.069
H13	C12	C15	109.645	H14	C12	C15	109.645
H16	C15	H17	107.533	H16	C15	H18	107.664
H17	C15	H18	107.664

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	S	-0.048
2	H	0.077
3	C	-0.408
4	H	0.169
5	H	0.169
6	C	-0.274
7	H	0.148
8	H	0.148
9	C	-0.246
10	H	0.126
11	H	0.126
12	C	-0.269
13	H	0.127
14	H	0.127
15	C	-0.333
16	H	0.119
17	H	0.119
18	H	0.124

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

	x	y	z	Total
	0.335	-1.774	0.000	1.805
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.020	3.511	0.000
y	3.511	-52.205	0.000
z	0.000	0.000	-48.827

Traceless
	x	y	z
x	5.496	3.511	0.000
y	3.511	-5.282	0.000
z	0.000	0.000	-0.214

Polar
3z²-r²	-0.428
x²-y²	7.185
xy	3.511
xz	0.000
yz	0.000

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

	x	y	z
x	13.520	-2.072	0.000
y	-2.072	11.587	0.000
z	0.000	0.000	8.923

<r²> (average value of r²) Å²

<r²>	408.741
(<r²>)^1/2	20.217

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

using model chemistry: B1B95/6-311G**

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: B1B95/6-311G**

States and conformations

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