CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-592.878996
Energy at 298.15K	-592.891885
Nuclear repulsion energy	284.916213

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3003	29.27
2	A'	3117	2975	20.33
3	A'	3083	2943	18.73
4	A'	3070	2931	38.19
5	A'	3068	2929	9.00
6	A'	3057	2918	3.47
7	A'	2491	2378	38.62
8	A'	1572	1501	10.59
9	A'	1561	1490	7.29
10	A'	1549	1479	0.66
11	A'	1546	1475	0.55
12	A'	1531	1462	4.24
13	A'	1468	1401	7.48
14	A'	1412	1347	0.32
15	A'	1405	1341	9.65
16	A'	1350	1288	17.96
17	A'	1288	1230	14.50
18	A'	1159	1107	11.59
19	A'	1076	1028	0.62
20	A'	1073	1024	3.44
21	A'	1029	982	0.40
22	A'	925	883	1.56
23	A'	845	807	4.06
24	A'	715	682	7.13
25	A'	446	425	2.92
26	A'	351	335	0.51
27	A'	250	239	2.37
28	A'	117	112	1.56
29	A"	3186	3041	16.63
30	A"	3147	3004	56.06
31	A"	3133	2990	7.61
32	A"	3110	2969	4.55
33	A"	3088	2948	0.69
34	A"	1571	1499	10.81
35	A"	1380	1318	0.69
36	A"	1379	1316	0.22
37	A"	1333	1273	0.36
38	A"	1258	1201	0.00
39	A"	1122	1071	1.47
40	A"	997	952	0.02
41	A"	866	827	3.02
42	A"	783	748	0.29
43	A"	756	722	9.56
44	A"	253	242	0.01
45	A"	169	161	21.69
46	A"	149	142	6.14
47	A"	102	97	5.88
48	A"	66	63	2.08

Unscaled Zero Point Vibrational Energy (zpe) 35772.4 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 34148.3 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 mPW1PW91/3-21G

A	B	C
0.46529	0.02635	0.02554

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.470	1.643	0.000
H2	-3.721	1.078	0.000
C3	-1.489	0.017	0.000
H4	-1.762	-0.545	0.896
H5	-1.762	-0.545	-0.896
C6	0.000	0.352	0.000
H7	0.238	0.953	-0.886
H8	0.238	0.953	0.886
C9	0.855	-0.926	0.000
H10	0.610	-1.529	0.885
H11	0.610	-1.529	-0.885
C12	2.361	-0.617	0.000
H13	2.603	-0.012	0.883
H14	2.603	-0.012	-0.883
C15	3.208	-1.898	0.000
H16	2.990	-2.502	0.887
H17	2.990	-2.502	-0.887
H18	4.277	-1.664	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		1.3725	1.8984	2.4672	2.4672	2.7865	2.9310	2.9310	4.2016	4.5089	4.5089	5.3327	5.4088	5.4088	6.6910	6.9119	6.9119	7.5135
H2	1.3725		2.4704	2.6961	2.6961	3.7906	4.0581	4.0581	4.9951	5.1316	5.1316	6.3128	6.4776	6.4776	7.5402	7.6571	7.6571	8.4545
C3	1.8984	2.4704		1.0917	1.0917	1.5268	2.1551	2.1551	2.5270	2.7536	2.7536	3.9019	4.1871	4.1871	5.0725	5.2151	5.2151	6.0066
H4	2.4672	2.6961	1.0917		1.7910	2.1708	3.0687	2.4990	2.7923	2.5686	3.1252	4.2196	4.3979	4.7440	5.2282	5.1394	5.4397	6.2072
H5	2.4672	2.6961	1.0917	1.7910		2.1708	2.4990	3.0687	2.7923	3.1252	2.5686	4.2196	4.7440	4.3979	5.2282	5.4397	5.1394	6.2072
C6	2.7865	3.7906	1.5268	2.1708	2.1708		1.0963	1.0963	1.5382	2.1670	2.1670	2.5518	2.7731	2.7731	3.9183	4.2279	4.2279	4.7285
H7	2.9310	4.0581	2.1551	3.0687	2.4990	1.0963		1.7711	2.1675	3.0718	2.5104	2.7849	3.1075	2.5550	4.2111	4.7599	4.4176	4.8938
H8	2.9310	4.0581	2.1551	2.4990	3.0687	1.0963	1.7711		2.1675	2.5104	3.0718	2.7849	2.5550	3.1075	4.2111	4.4176	4.7599	4.8938
C9	4.2016	4.9951	2.5270	2.7923	2.7923	1.5382	2.1675	2.1675		1.0983	1.0983	1.5372	2.1615	2.1615	2.5455	2.7979	2.7979	3.5008
H10	4.5089	5.1316	2.7536	2.5686	3.1252	2.1670	3.0718	2.5104	1.0983		1.7695	2.1633	2.5047	3.0659	2.7688	2.5709	3.1223	3.7747
H11	4.5089	5.1316	2.7536	3.1252	2.5686	2.1670	2.5104	3.0718	1.0983	1.7695		2.1633	3.0659	2.5047	2.7688	3.1223	2.5709	3.7747
C12	5.3327	6.3128	3.9019	4.2196	4.2196	2.5518	2.7849	2.7849	1.5372	2.1633	2.1633		1.0974	1.0974	1.5358	2.1768	2.1768	2.1838
H13	5.4088	6.4776	4.1871	4.3979	4.7440	2.7731	3.1075	2.5550	2.1615	2.5047	3.0659	1.0974		1.7666	2.1680	2.5198	3.0795	2.5117
H14	5.4088	6.4776	4.1871	4.7440	4.3979	2.7731	2.5550	3.1075	2.1615	3.0659	2.5047	1.0974	1.7666		2.1680	3.0795	2.5198	2.5117
C15	6.6910	7.5402	5.0725	5.2282	5.2282	3.9183	4.2111	4.2111	2.5455	2.7688	2.7688	1.5358	2.1680	2.1680		1.0955	1.0955	1.0947
H16	6.9119	7.6571	5.2151	5.1394	5.4397	4.2279	4.7599	4.4176	2.7979	2.5709	3.1223	2.1768	2.5198	3.0795	1.0955		1.7741	1.7743
H17	6.9119	7.6571	5.2151	5.4397	5.1394	4.2279	4.4176	4.7599	2.7979	3.1223	2.5709	2.1768	3.0795	2.5198	1.0955	1.7741		1.7743
H18	7.5135	8.4545	6.0066	6.2072	6.2072	4.7285	4.8938	4.8938	3.5008	3.7747	3.7747	2.1838	2.5117	2.5117	1.0947	1.7743	1.7743

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	108.155	S1	C3	H5	108.155
S1	C3	C6	108.402	H2	S1	C3	96.782
C3	C6	H7	109.394	C3	C6	H8	109.394
C3	C6	C9	111.076	H4	C3	H5	110.219
H4	C3	C6	110.903	H5	C3	C6	110.903
C6	C9	H10	109.422	C6	C9	H11	109.422
C6	C9	C12	112.146	H7	C6	H8	107.751
H7	C6	C9	109.581	H8	C6	C9	109.581
C9	C12	H13	109.115	C9	C12	H14	109.115
C9	C12	C15	111.859	H10	C9	H11	107.330
H10	C9	C12	109.201	H11	C9	C12	109.201
C12	C15	H16	110.523	C12	C15	H17	110.523
C12	C15	H18	111.129	H13	C12	H14	107.202
H13	C12	C15	109.717	H14	C12	C15	109.717
H16	C15	H17	108.140	H16	C15	H18	108.213
H17	C15	H18	108.213

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	S	0.003
2	H	0.086
3	C	-0.668
4	H	0.255
5	H	0.255
6	C	-0.430
7	H	0.236
8	H	0.236
9	C	-0.410
10	H	0.214
11	H	0.214
12	C	-0.438
13	H	0.217
14	H	0.217
15	C	-0.625
16	H	0.212
17	H	0.212
18	H	0.215

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

	x	y	z	Total
	0.361	-2.139	0.000	2.169
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.412	4.244	0.000
y	4.244	-52.538	0.000
z	0.000	0.000	-48.422

Traceless
	x	y	z
x	6.068	4.244	0.000
y	4.244	-6.121	0.000
z	0.000	0.000	0.053

Polar
3z²-r²	0.105
x²-y²	8.126
xy	4.244
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	415.743
(<r²>)^1/2	20.390

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

using model chemistry: mPW1PW91/3-21G

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: mPW1PW91/3-21G

States and conformations

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