CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-596.051219
Energy at 298.15K	-596.064062
HF Energy	-596.051219
Nuclear repulsion energy	286.199261

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	2985	41.25
2	A'	3056	2950	37.84
3	A'	3026	2921	58.42
4	A'	3025	2920	19.32
5	A'	3015	2911	16.50
6	A'	3003	2899	6.38
7	A'	2661	2569	11.09
8	A'	1518	1465	9.29
9	A'	1508	1456	0.23
10	A'	1497	1445	1.83
11	A'	1493	1442	1.16
12	A'	1490	1439	0.36
13	A'	1423	1374	3.12
14	A'	1406	1357	0.10
15	A'	1382	1335	9.53
16	A'	1319	1273	9.77
17	A'	1255	1212	19.68
18	A'	1138	1099	3.52
19	A'	1064	1027	0.33
20	A'	1057	1021	0.76
21	A'	1021	986	0.20
22	A'	908	877	0.54
23	A'	861	831	1.36
24	A'	727	701	4.40
25	A'	440	424	1.43
26	A'	348	336	0.30
27	A'	247	239	1.19
28	A'	118	114	1.09
29	A"	3107	3000	28.86
30	A"	3086	2980	63.86
31	A"	3062	2957	30.95
32	A"	3045	2939	6.53
33	A"	3024	2919	1.09
34	A"	1505	1453	7.87
35	A"	1339	1293	0.26
36	A"	1336	1290	0.66
37	A"	1291	1247	0.18
38	A"	1226	1184	0.25
39	A"	1084	1047	2.15
40	A"	971	937	0.11
41	A"	849	820	1.37
42	A"	768	741	0.14
43	A"	741	716	3.78
44	A"	248	240	0.03
45	A"	187	181	16.20
46	A"	144	139	1.18
47	A"	97	94	2.21
48	A"	64	61	1.82

Unscaled Zero Point Vibrational Energy (zpe) 35136.3 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 33920.5 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 B3LYP/TZVP

A	B	C
0.47777	0.02642	0.02563

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.584	1.294	0.000
H2	-3.610	0.851	0.000
C3	-1.471	-0.001	0.000
H4	-1.661	-0.612	0.907
H5	-1.661	-0.612	-0.907
C6	0.000	0.424	0.000
H7	0.194	1.037	-0.865
H8	0.194	1.037	0.865
C9	0.910	-0.805	0.000
H10	0.716	-1.411	0.886
H11	0.716	-1.411	-0.886
C12	2.384	-0.382	0.000
H13	2.591	0.208	0.891
H14	2.591	0.208	-0.891
C15	3.298	-1.610	0.000
H16	3.108	-2.225	0.864
H17	3.108	-2.225	-0.864
H18	4.344	-1.302	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		1.1176	1.7084	2.3038	2.3038	2.7271	2.9211	2.9211	4.0762	4.3585	4.3585	5.2433	5.3627	5.3627	6.5600	6.7479	6.7479	7.3984
H2	1.1176		2.3033	2.6005	2.6005	3.6357	3.9059	3.9059	4.8141	4.9619	4.9619	6.1197	6.2980	6.2980	7.3334	7.4394	7.4394	8.2402
C3	1.7084	2.3033		1.1093	1.1093	1.5309	2.1441	2.1441	2.5125	2.7484	2.7484	3.8731	4.1634	4.1634	5.0324	5.1628	5.1628	5.9579
H4	2.3038	2.6005	1.1093		1.8132	2.1570	3.0490	2.4821	2.7327	2.5078	3.0822	4.1512	4.3299	4.6883	5.1386	5.0344	5.3366	6.1115
H5	2.3038	2.6005	1.1093	1.8132		2.1570	2.4821	3.0490	2.7327	3.0822	2.5078	4.1512	4.6883	4.3299	5.1386	5.3366	5.0344	6.1115
C6	2.7271	3.6357	1.5309	2.1570	2.1570		1.0777	1.0777	1.5287	2.1598	2.1598	2.5162	2.7484	2.7484	3.8744	4.1740	4.1740	4.6737
H7	2.9211	3.9059	2.1441	3.0490	2.4821	1.0777		1.7294	2.1570	3.0547	2.5037	2.7490	3.0850	2.5365	4.1700	4.7034	4.3741	4.8412
H8	2.9211	3.9059	2.1441	2.4821	3.0490	1.0777	1.7294		2.1570	2.5037	3.0547	2.7490	2.5365	3.0850	4.1700	4.3741	4.7034	4.8412
C9	4.0762	4.8141	2.5125	2.7327	2.7327	1.5287	2.1570	2.1570		1.0909	1.0909	1.5331	2.1551	2.1551	2.5199	2.7560	2.7560	3.4694
H10	4.3585	4.9619	2.7484	2.5078	3.0822	2.1598	3.0547	2.5037	1.0909		1.7711	2.1506	2.4772	3.0486	2.7366	2.5266	3.0733	3.7358
H11	4.3585	4.9619	2.7484	3.0822	2.5078	2.1598	2.5037	3.0547	1.0909	1.7711		2.1506	3.0486	2.4772	2.7366	3.0733	2.5266	3.7358
C12	5.2433	6.1197	3.8731	4.1512	4.1512	2.5162	2.7490	2.7490	1.5331	2.1506	2.1506		1.0887	1.0887	1.5309	2.1605	2.1605	2.1649
H13	5.3627	6.2980	4.1634	4.3299	4.6883	2.7484	3.0850	2.5365	2.1551	2.4772	3.0486	1.0887		1.7829	2.1445	2.4872	3.0443	2.4789
H14	5.3627	6.2980	4.1634	4.6883	4.3299	2.7484	2.5365	3.0850	2.1551	3.0486	2.4772	1.0887	1.7829		2.1445	3.0443	2.4872	2.4789
C15	6.5600	7.3334	5.0324	5.1386	5.1386	3.8744	4.1700	4.1700	2.5199	2.7366	2.7366	1.5309	2.1445	2.1445		1.0774	1.0774	1.0905
H16	6.7479	7.4394	5.1628	5.0344	5.3366	4.1740	4.7034	4.3741	2.7560	2.5266	3.0733	2.1605	2.4872	3.0443	1.0774		1.7285	1.7681
H17	6.7479	7.4394	5.1628	5.3366	5.0344	4.1740	4.3741	4.7034	2.7560	3.0733	2.5266	2.1605	3.0443	2.4872	1.0774	1.7285		1.7681
H18	7.3984	8.2402	5.9579	6.1115	6.1115	4.6737	4.8412	4.8412	3.4694	3.7358	3.7358	2.1649	2.4789	2.4789	1.0905	1.7681	1.7681

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	107.788	S1	C3	H5	107.788
S1	C3	C6	114.564	H2	S1	C3	107.328
C3	C6	H7	109.323	C3	C6	H8	109.323
C3	C6	C9	110.406	H4	C3	H5	109.615
H4	C3	C6	108.510	H5	C3	C6	108.510
C6	C9	H10	109.944	C6	C9	H11	109.944
C6	C9	C12	110.530	H7	C6	H8	106.703
H7	C6	C9	110.502	H8	C6	C9	110.502
C9	C12	H13	109.399	C9	C12	H14	109.399
C9	C12	C15	110.656	H10	C9	H11	108.543
H10	C9	C12	108.919	H11	C9	C12	108.919
C12	C15	H16	110.650	C12	C15	H17	110.650
C12	C15	H18	110.221	H13	C12	H14	109.928
H13	C12	C15	108.723	H14	C12	C15	108.723
H16	C15	H17	106.667	H16	C15	H18	109.288
H17	C15	H18	109.288

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	S	-0.108
2	H	0.075
3	C	-0.265
4	H	0.139
5	H	0.139
6	C	-0.215
7	H	0.116
8	H	0.116
9	C	-0.220
10	H	0.100
11	H	0.100
12	C	-0.180
13	H	0.105
14	H	0.105
15	C	-0.348
16	H	0.108
17	H	0.108
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
	0.348	-1.697	0.000	1.733
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.752	3.603	0.000
y	3.603	-52.492	0.000
z	0.000	0.000	-49.000

Traceless
	x	y	z
x	4.993	3.603	0.000
y	3.603	-5.116	0.000
z	0.000	0.000	0.123

Polar
3z²-r²	0.245
x²-y²	6.740
xy	3.603
xz	0.000
yz	0.000

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

	x	y	z
x	14.030	-2.155	0.000
y	-2.155	12.007	0.000
z	0.000	0.000	9.459

<r²> (average value of r²) Å²

<r²>	414.890
(<r²>)^1/2	20.369

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

using model chemistry: B3LYP/TZVP

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: B3LYP/TZVP

States and conformations

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