CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVTZ

	hartrees
Energy at 0K	-593.948754
Energy at 298.15K	-593.961998
Nuclear repulsion energy	288.042058

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 HF/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	2923	63.32
2	A'	3195	2908	42.34
3	A'	3158	2874	41.89
4	A'	3151	2868	39.18
5	A'	3143	2861	34.11
6	A'	3135	2853	8.83
7	A'	2848	2592	7.47
8	A'	1632	1485	6.76
9	A'	1622	1476	0.05
10	A'	1613	1468	3.93
11	A'	1610	1465	0.17
12	A'	1607	1462	0.16
13	A'	1542	1404	0.05
14	A'	1538	1400	2.69
15	A'	1501	1366	8.60
16	A'	1428	1300	8.37
17	A'	1357	1235	19.73
18	A'	1224	1114	2.72
19	A'	1130	1028	0.08
20	A'	1127	1025	0.05
21	A'	1089	991	0.40
22	A'	966	880	0.23
23	A'	939	855	1.83
24	A'	792	721	5.46
25	A'	468	426	1.35
26	A'	369	336	0.24
27	A'	264	240	1.12
28	A'	123	112	1.07
29	A"	3245	2953	39.01
30	A"	3209	2921	116.29
31	A"	3192	2905	17.99
32	A"	3170	2885	6.72
33	A"	3150	2867	0.91
34	A"	1615	1470	6.07
35	A"	1442	1312	0.22
36	A"	1440	1310	0.62
37	A"	1393	1268	0.12
38	A"	1327	1208	0.24
39	A"	1172	1066	1.43
40	A"	1039	946	0.05
41	A"	906	825	0.79
42	A"	814	741	0.03
43	A"	784	713	2.67
44	A"	263	239	0.05
45	A"	205	186	15.02
46	A"	151	137	1.59
47	A"	108	98	2.82
48	A"	68	62	1.97

Unscaled Zero Point Vibrational Energy (zpe) 37235.4 cm^-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 33888.0 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 HF/cc-pVTZ

A	B	C
0.48533	0.02672	0.02592

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

Geometric Data calculated at HF/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.424	1.649	0.000
H2	-3.654	1.144	0.000
C3	-1.497	0.076	0.000
H4	-1.774	-0.491	0.877
H5	-1.774	-0.491	-0.877
C6	0.000	0.358	0.000
H7	0.252	0.956	-0.871
H8	0.252	0.956	0.871
C9	0.832	-0.922	0.000
H10	0.573	-1.520	0.870
H11	0.573	-1.520	-0.870
C12	2.335	-0.659	0.000
H13	2.594	-0.061	0.869
H14	2.594	-0.061	-0.869
C15	3.166	-1.937	0.000
H16	2.954	-2.542	0.876
H17	2.954	-2.542	-0.876
H18	4.227	-1.715	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		1.3295	1.8260	2.4032	2.4032	2.7465	2.8979	2.8979	4.1490	4.4485	4.4485	5.2892	5.3722	5.3722	6.6415	6.8745	6.8745	7.4533
H2	1.3295		2.4063	2.6416	2.6416	3.7373	4.0055	4.0055	4.9386	5.0719	5.0719	6.2543	6.4219	6.4219	7.4833	7.6170	7.6170	8.3830
C3	1.8260	2.4063		1.0808	1.0808	1.5239	2.1426	2.1426	2.5342	2.7557	2.7557	3.9024	4.1851	4.1851	5.0793	5.2381	5.2381	5.9978
H4	2.4032	2.6416	1.0808		1.7547	2.1537	3.0417	2.4893	2.7832	2.5630	3.1021	4.2051	4.3893	4.7240	5.2213	5.1537	5.4438	6.1867
H5	2.4032	2.6416	1.0808	1.7547		2.1537	2.4893	3.0417	2.7832	3.1021	2.5630	4.2051	4.7240	4.3893	5.2213	5.4438	5.1537	6.1867
C6	2.7465	3.7373	1.5239	2.1537	2.1537		1.0855	1.0855	1.5268	2.1482	2.1482	2.5469	2.7677	2.7677	3.9104	4.2313	4.2313	4.7078
H7	2.8979	4.0055	2.1426	3.0417	2.4893	1.0855		1.7413	2.1496	3.0438	2.4969	2.7758	3.0899	2.5534	4.1976	4.7525	4.4199	4.8676
H8	2.8979	4.0055	2.1426	2.4893	3.0417	1.0855	1.7413		2.1496	2.4969	3.0438	2.7758	2.5534	3.0899	4.1976	4.4199	4.7525	4.8676
C9	4.1490	4.9386	2.5342	2.7832	2.7832	1.5268	2.1496	2.1496		1.0872	1.0872	1.5262	2.1455	2.1455	2.5450	2.8097	2.8097	3.4861
H10	4.4485	5.0719	2.7557	2.5630	3.1021	2.1482	3.0438	2.4969	1.0872		1.7404	2.1458	2.4929	3.0398	2.7662	2.5908	3.1243	3.7605
H11	4.4485	5.0719	2.7557	3.1021	2.5630	2.1482	2.4969	3.0438	1.0872	1.7404		2.1458	3.0398	2.4929	2.7662	3.1243	2.5908	3.7605
C12	5.2892	6.2543	3.9024	4.2051	4.2051	2.5469	2.7758	2.7758	1.5262	2.1458	2.1458		1.0864	1.0864	1.5249	2.1672	2.1672	2.1667
H13	5.3722	6.4219	4.1851	4.3893	4.7240	2.7677	3.0899	2.5534	2.1455	2.4929	3.0398	1.0864		1.7385	2.1459	2.5071	3.0547	2.4818
H14	5.3722	6.4219	4.1851	4.7240	4.3893	2.7677	2.5534	3.0899	2.1455	3.0398	2.4929	1.0864	1.7385		2.1459	3.0547	2.5071	2.4818
C15	6.6415	7.4833	5.0793	5.2213	5.2213	3.9104	4.1976	4.1976	2.5450	2.7662	2.7662	1.5249	2.1459	2.1459		1.0849	1.0849	1.0838
H16	6.8745	7.6170	5.2381	5.1537	5.4438	4.2313	4.7525	4.4199	2.8097	2.5908	3.1243	2.1672	2.5071	3.0547	1.0849		1.7518	1.7517
H17	6.8745	7.6170	5.2381	5.4438	5.1537	4.2313	4.4199	4.7525	2.8097	3.1243	2.5908	2.1672	3.0547	2.5071	1.0849	1.7518		1.7517
H18	7.4533	8.3830	5.9978	6.1867	6.1867	4.7078	4.8676	4.8676	3.4861	3.7605	3.7605	2.1667	2.4818	2.4818	1.0838	1.7517	1.7517

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	108.817	S1	C3	H5	108.817
S1	C3	C6	109.816	H2	S1	C3	98.149
C3	C6	H7	109.247	C3	C6	H8	109.247
C3	C6	C9	112.344	H4	C3	H5	108.540
H4	C3	C6	110.405	H5	C3	C6	110.405
C6	C9	H10	109.379	C6	C9	H11	109.379
C6	C9	C12	113.069	H7	C6	H8	106.661
H7	C6	C9	109.589	H8	C6	C9	109.589
C9	C12	H13	109.257	C9	C12	H14	109.257
C9	C12	C15	113.056	H10	C9	H11	106.331
H10	C9	C12	109.230	H11	C9	C12	109.230
C12	C15	H16	111.161	C12	C15	H17	111.161
C12	C15	H18	111.188	H13	C12	H14	106.286
H13	C12	C15	109.379	H14	C12	C15	109.379
H16	C15	H17	107.676	H16	C15	H18	107.743
H17	C15	H18	107.743

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	-0.203	-0.378	0.286	-0.365
2	H	0.090	0.196	-0.359	0.205
3	C	-0.146	-0.096	0.045	-0.263
4	H	0.111	0.063	-0.028	0.117
5	H	0.111	0.063	-0.028	0.117
6	C	-0.189	0.225	0.166	0.215
7	H	0.108	0.002	-0.057	0.018
8	H	0.108	0.002	-0.057	0.018
9	C	-0.179	-0.234	0.159	-0.214
10	H	0.092	0.043	-0.077	0.042
11	H	0.092	0.043	-0.077	0.042
12	C	-0.169	0.258	0.171	0.264
13	H	0.094	-0.065	-0.074	-0.061
14	H	0.094	-0.065	-0.074	-0.061
15	C	-0.300	-0.091	0.171	-0.182
16	H	0.090	0.011	-0.064	0.035
17	H	0.090	0.011	-0.064	0.035
18	H	0.105	0.011	-0.058	0.038

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

	x	y	z	Total
	0.418	-1.753	0.000	1.803
CHELPG
AIM	-0.983	-0.889	0.000	1.326
ESP	0.391	-1.811	0.000	1.853

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.061	3.903	0.000
y	3.903	-52.447	0.000
z	0.000	0.000	-48.673

Traceless
	x	y	z
x	4.500	3.903	0.000
y	3.903	-5.080	0.000
z	0.000	0.000	0.581

Polar
3z²-r²	1.161
x²-y²	6.387
xy	3.903
xz	0.000
yz	0.000

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

	x	y	z
x	13.366	-1.952	0.000
y	-1.952	11.441	0.000
z	0.000	0.000	9.157

<r²> (average value of r²) Å²

<r²>	410.600
(<r²>)^1/2	20.263

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

using model chemistry: HF/cc-pVTZ

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: HF/cc-pVTZ

States and conformations

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