CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-595.877843
Energy at 298.15K	-595.890564
Nuclear repulsion energy	287.427414

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3016	31.59
2	A'	3070	2951	35.88
3	A'	3049	2931	19.77
4	A'	3049	2931	53.49
5	A'	3044	2926	18.21
6	A'	3032	2914	9.54
7	A'	2712	2607	8.61
8	A'	1481	1423	5.78
9	A'	1472	1415	0.13
10	A'	1461	1404	1.89
11	A'	1460	1403	0.50
12	A'	1456	1399	0.04
13	A'	1402	1348	0.46
14	A'	1394	1340	1.98
15	A'	1354	1302	9.00
16	A'	1281	1232	5.47
17	A'	1217	1170	19.48
18	A'	1141	1097	2.53
19	A'	1094	1052	0.20
20	A'	1079	1038	0.57
21	A'	1046	1006	0.09
22	A'	915	880	0.77
23	A'	865	832	1.36
24	A'	753	724	3.67
25	A'	430	413	1.13
26	A'	341	328	0.21
27	A'	243	233	1.08
28	A'	111	107	0.88
29	A"	3133	3011	40.67
30	A"	3130	3008	35.33
31	A"	3099	2979	35.80
32	A"	3085	2965	4.71
33	A"	3064	2945	1.14
34	A"	1466	1410	6.99
35	A"	1314	1263	0.51
36	A"	1309	1258	0.30
37	A"	1267	1218	0.35
38	A"	1205	1158	0.10
39	A"	1062	1021	2.01
40	A"	950	913	0.02
41	A"	832	799	1.68
42	A"	758	728	0.16
43	A"	739	711	4.60
44	A"	253	243	0.01
45	A"	157	151	5.08
46	A"	144	138	5.38
47	A"	82	79	6.62
48	A"	63	61	3.85

Unscaled Zero Point Vibrational Energy (zpe) 35099.1 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 33737.2 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/cc-pVDZ

A	B	C
0.47691	0.02679	0.02598

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.391	1.690	0.000
H2	-3.641	1.173	0.000
C3	-1.497	0.092	0.000
H4	-1.787	-0.483	0.891
H5	-1.787	-0.483	-0.891
C6	0.000	0.351	0.000
H7	0.264	0.958	-0.882
H8	0.264	0.958	0.882
C9	0.817	-0.934	0.000
H10	0.545	-1.542	0.881
H11	0.545	-1.542	-0.881
C12	2.320	-0.693	0.000
H13	2.588	-0.084	0.879
H14	2.588	-0.084	-0.879
C15	3.133	-1.977	0.000
H16	2.911	-2.590	0.887
H17	2.911	-2.590	-0.887
H18	4.213	-1.772	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		1.3527	1.8304	2.4247	2.4247	2.7400	2.8912	2.8912	4.1442	4.4539	4.4539	5.2789	5.3576	5.3576	6.6302	6.8711	6.8711	7.4560
H2	1.3527		2.4007	2.6409	2.6409	3.7326	4.0086	4.0086	4.9308	5.0665	5.0665	6.2461	6.4148	6.4148	7.4708	7.6077	7.6077	8.3879
C3	1.8304	2.4007		1.0992	1.0992	1.5195	2.1512	2.1512	2.5316	2.7599	2.7599	3.8972	4.1824	4.1824	5.0719	5.2360	5.2360	6.0068
H4	2.4247	2.6409	1.0992		1.7818	2.1637	3.0695	2.5059	2.7885	2.5611	3.1141	4.2076	4.3927	4.7361	5.2185	5.1489	5.4470	6.2009
H5	2.4247	2.6409	1.0992	1.7818		2.1637	2.5059	3.0695	2.7885	3.1141	2.5611	4.2076	4.7361	4.3927	5.2185	5.4470	5.1489	6.2009
C6	2.7400	3.7326	1.5195	2.1637	2.1637		1.1023	1.1023	1.5230	2.1575	2.1575	2.5439	2.7675	2.7675	3.9034	4.2320	4.2320	4.7176
H7	2.8912	4.0086	2.1512	3.0695	2.5059	1.1023		1.7636	2.1595	3.0712	2.5151	2.7802	3.0965	2.5468	4.1982	4.7667	4.4266	4.8812
H8	2.8912	4.0086	2.1512	2.5059	3.0695	1.1023	1.7636		2.1595	2.5151	3.0712	2.7802	2.5468	3.0965	4.1982	4.4266	4.7667	4.8812
C9	4.1442	4.9308	2.5316	2.7885	2.7885	1.5230	2.1595	2.1595		1.1037	1.1037	1.5227	2.1527	2.1527	2.5404	2.8131	2.8131	3.4979
H10	4.4539	5.0665	2.7599	2.5611	3.1141	2.1575	3.0712	2.5151	1.1037		1.7616	2.1556	2.5095	3.0653	2.7683	2.5879	3.1338	3.7790
H11	4.4539	5.0665	2.7599	3.1141	2.5611	2.1575	2.5151	3.0712	1.1037	1.7616		2.1556	3.0653	2.5095	2.7683	3.1338	2.5879	3.7790
C12	5.2789	6.2461	3.8972	4.2076	4.2076	2.5439	2.7802	2.7802	1.5227	2.1556	2.1556		1.1027	1.1027	1.5202	2.1760	2.1760	2.1790
H13	5.3576	6.4148	4.1824	4.3927	4.7361	2.7675	3.0965	2.5468	2.1527	2.5095	3.0653	1.1027		1.7589	2.1577	2.5270	3.0829	2.5031
H14	5.3576	6.4148	4.1824	4.7361	4.3927	2.7675	2.5468	3.0965	2.1527	3.0653	2.5095	1.1027	1.7589		2.1577	3.0829	2.5270	2.5031
C15	6.6302	7.4708	5.0719	5.2185	5.2185	3.9034	4.1982	4.1982	2.5404	2.7683	2.7683	1.5202	2.1577	2.1577		1.1005	1.1005	1.0988
H16	6.8711	7.6077	5.2360	5.1489	5.4470	4.2320	4.7667	4.4266	2.8131	2.5879	3.1338	2.1760	2.5270	3.0829	1.1005		1.7732	1.7745
H17	6.8711	7.6077	5.2360	5.4470	5.1489	4.2320	4.4266	4.7667	2.8131	3.1338	2.5879	2.1760	3.0829	2.5270	1.1005	1.7732		1.7745
H18	7.4560	8.3879	6.0068	6.2009	6.2009	4.7176	4.8812	4.8812	3.4979	3.7790	3.7790	2.1790	2.5031	2.5031	1.0988	1.7745	1.7745

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	109.158	S1	C3	H5	109.158
S1	C3	C6	109.408	H2	S1	C3	96.761
C3	C6	H7	109.231	C3	C6	H8	109.231
C3	C6	C9	112.626	H4	C3	H5	108.289
H4	C3	C6	110.400	H5	C3	C6	110.400
C6	C9	H10	109.414	C6	C9	H11	109.414
C6	C9	C12	113.289	H7	C6	H8	106.251
H7	C6	C9	109.649	H8	C6	C9	109.649
C9	C12	H13	109.114	C9	C12	H14	109.114
C9	C12	C15	113.203	H10	C9	H11	105.888
H10	C9	C12	109.285	H11	C9	C12	109.285
C12	C15	H16	111.259	C12	C15	H17	111.259
C12	C15	H18	111.603	H13	C12	H14	105.797
H13	C12	C15	109.672	H14	C12	C15	109.672
H16	C15	H17	107.347	H16	C15	H18	107.581
H17	C15	H18	107.581

Electronic energy levels

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

Number	Element	Mulliken
1	S	-0.109
2	H	0.080
3	C	-0.137
4	H	0.061
5	H	0.061
6	C	-0.042
7	H	0.037
8	H	0.037
9	C	-0.052
10	H	0.021
11	H	0.021
12	C	-0.078
13	H	0.024
14	H	0.024
15	C	-0.032
16	H	0.029
17	H	0.029
18	H	0.028

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

	x	y	z	Total
	0.275	-1.596	0.000	1.620
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.500	3.151	0.000
y	3.151	-51.084	0.000
z	0.000	0.000	-48.021

Traceless
	x	y	z
x	5.053	3.151	0.000
y	3.151	-4.824	0.000
z	0.000	0.000	-0.229

Polar
3z²-r²	-0.458
x²-y²	6.585
xy	3.151
xz	0.000
yz	0.000

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

	x	y	z
x	13.225	-1.948	0.000
y	-1.948	11.061	0.000
z	0.000	0.000	8.579

<r²> (average value of r²) Å²

<r²>	409.324
(<r²>)^1/2	20.232

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

using model chemistry: B1B95/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/cc-pVDZ

States and conformations

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