CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-595.925486
Energy at 298.15K	-595.938369
Nuclear repulsion energy	287.448910

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	2999	33.46
2	A'	3090	2941	36.14
3	A'	3067	2918	50.03
4	A'	3066	2917	16.46
5	A'	3058	2910	18.31
6	A'	3045	2897	7.80
7	A'	2737	2605	16.44
8	A'	1526	1452	6.50
9	A'	1517	1444	0.34
10	A'	1506	1433	2.11
11	A'	1504	1431	1.04
12	A'	1500	1427	0.52
13	A'	1433	1364	3.73
14	A'	1426	1357	0.27
15	A'	1389	1322	10.98
16	A'	1320	1256	11.34
17	A'	1255	1194	16.21
18	A'	1154	1098	4.39
19	A'	1093	1040	0.16
20	A'	1082	1030	0.95
21	A'	1049	998	0.55
22	A'	924	879	0.87
23	A'	880	837	2.34
24	A'	761	724	3.73
25	A'	440	419	1.42
26	A'	350	333	0.37
27	A'	249	237	1.34
28	A'	117	111	1.18
29	A"	3152	2999	30.96
30	A"	3145	2993	44.68
31	A"	3116	2965	31.27
32	A"	3100	2950	7.90
33	A"	3079	2930	1.45
34	A"	1517	1444	7.35
35	A"	1344	1279	0.48
36	A"	1342	1277	0.43
37	A"	1297	1234	0.27
38	A"	1231	1172	0.10
39	A"	1095	1042	2.04
40	A"	973	926	0.03
41	A"	849	808	1.94
42	A"	766	729	0.13
43	A"	741	705	5.50
44	A"	254	242	0.02
45	A"	190	181	19.25
46	A"	150	143	1.85
47	A"	101	96	3.15
48	A"	67	64	1.94

Unscaled Zero Point Vibrational Energy (zpe) 35599.7 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 33873.1 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 mPW1PW91/6-31G**

A	B	C
0.47943	0.02673	0.02592

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.414	1.664	0.000
H2	-3.651	1.141	0.000
C3	-1.497	0.080	0.000
H4	-1.776	-0.495	0.886
H5	-1.776	-0.495	-0.886
C6	0.000	0.358	0.000
H7	0.257	0.961	-0.878
H8	0.257	0.961	0.878
C9	0.827	-0.926	0.000
H10	0.563	-1.531	0.877
H11	0.563	-1.531	-0.877
C12	2.332	-0.669	0.000
H13	2.594	-0.064	0.876
H14	2.594	-0.064	-0.876
C15	3.155	-1.952	0.000
H16	2.937	-2.561	0.882
H17	2.937	-2.561	-0.882
H18	4.227	-1.739	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		1.3435	1.8305	2.4203	2.4203	2.7451	2.8980	2.8980	4.1488	4.4544	4.4544	5.2883	5.3698	5.3698	6.6397	6.8755	6.8755	7.4619
H2	1.3435		2.4011	2.6421	2.6421	3.7343	4.0095	4.0095	4.9320	5.0662	5.0662	6.2506	6.4204	6.4204	7.4755	7.6088	7.6088	8.3877
C3	1.8305	2.4011		1.0929	1.0929	1.5226	2.1502	2.1502	2.5324	2.7583	2.7583	3.9013	4.1863	4.1863	5.0760	5.2364	5.2364	6.0058
H4	2.4203	2.6421	1.0929		1.7729	2.1600	3.0603	2.5003	2.7829	2.5576	3.1066	4.2052	4.3909	4.7313	5.2166	5.1459	5.4414	6.1934
H5	2.4203	2.6421	1.0929	1.7729		2.1600	2.5003	3.0603	2.7829	3.1066	2.5576	4.2052	4.7313	4.3909	5.2166	5.4414	5.1459	6.1934
C6	2.7451	3.7343	1.5226	2.1600	2.1600		1.0962	1.0962	1.5266	2.1569	2.1569	2.5476	2.7702	2.7702	3.9094	4.2339	4.2339	4.7179
H7	2.8980	4.0095	2.1502	3.0603	2.5003	1.0962		1.7564	2.1579	3.0635	2.5108	2.7811	3.0968	2.5522	4.2015	4.7637	4.4264	4.8807
H8	2.8980	4.0095	2.1502	2.5003	3.0603	1.0962	1.7564		2.1579	2.5108	3.0635	2.7811	2.5522	3.0968	4.2015	4.4264	4.7637	4.8807
C9	4.1488	4.9320	2.5324	2.7829	2.7829	1.5266	2.1579	2.1579		1.0978	1.0978	1.5262	2.1523	2.1523	2.5437	2.8120	2.8120	3.4955
H10	4.4544	5.0662	2.7583	2.5576	3.1066	2.1569	3.0635	2.5108	1.0978		1.7541	2.1538	2.5055	3.0578	2.7682	2.5884	3.1297	3.7729
H11	4.4544	5.0662	2.7583	3.1066	2.5576	2.1569	2.5108	3.0635	1.0978	1.7541		2.1538	3.0578	2.5055	2.7682	3.1297	2.5884	3.7729
C12	5.2883	6.2506	3.9013	4.2052	4.2052	2.5476	2.7811	2.7811	1.5262	2.1538	2.1538		1.0967	1.0967	1.5237	2.1736	2.1736	2.1760
H13	5.3698	6.4204	4.1863	4.3909	4.7313	2.7702	3.0968	2.5522	2.1523	2.5055	3.0578	1.0967		1.7516	2.1552	2.5209	3.0734	2.4976
H14	5.3698	6.4204	4.1863	4.7313	4.3909	2.7702	2.5522	3.0968	2.1523	3.0578	2.5055	1.0967	1.7516		2.1552	3.0734	2.5209	2.4976
C15	6.6397	7.4755	5.0760	5.2166	5.2166	3.9094	4.2015	4.2015	2.5437	2.7682	2.7682	1.5237	2.1552	2.1552		1.0942	1.0942	1.0929
H16	6.8755	7.6088	5.2364	5.1459	5.4414	4.2339	4.7637	4.4264	2.8120	2.5884	3.1297	2.1736	2.5209	3.0734	1.0942		1.7647	1.7654
H17	6.8755	7.6088	5.2364	5.4414	5.1459	4.2339	4.4264	4.7637	2.8120	3.1297	2.5884	2.1736	3.0734	2.5209	1.0942	1.7647		1.7654
H18	7.4619	8.3877	6.0058	6.1934	6.1934	4.7179	4.8807	4.8807	3.4955	3.7729	3.7729	2.1760	2.4976	2.4976	1.0929	1.7654	1.7654

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	109.152	S1	C3	H5	109.152
S1	C3	C6	109.561	H2	S1	C3	97.117
C3	C6	H7	109.309	C3	C6	H8	109.309
C3	C6	C9	112.304	H4	C3	H5	108.408
H4	C3	C6	110.269	H5	C3	C6	110.269
C6	C9	H10	109.457	C6	C9	H11	109.457
C6	C9	C12	113.134	H7	C6	H8	106.482
H7	C6	C9	109.633	H8	C6	C9	109.633
C9	C12	H13	109.193	C9	C12	H14	109.193
C9	C12	C15	113.032	H10	C9	H11	106.051
H10	C9	C12	109.248	H11	C9	C12	109.248
C12	C15	H16	111.198	C12	C15	H17	111.198
C12	C15	H18	111.473	H13	C12	H14	105.990
H13	C12	C15	109.594	H14	C12	C15	109.594
H16	C15	H17	107.491	H16	C15	H18	107.644
H17	C15	H18	107.644

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	S	-0.052
2	H	0.070
3	C	-0.403
4	H	0.163
5	H	0.163
6	C	-0.253
7	H	0.145
8	H	0.145
9	C	-0.234
10	H	0.124
11	H	0.124
12	C	-0.244
13	H	0.128
14	H	0.128
15	C	-0.397
16	H	0.130
17	H	0.130
18	H	0.132

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

	x	y	z	Total
	0.322	-1.826	0.000	1.855
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.154	3.635	0.000
y	3.635	-51.306	0.000
z	0.000	0.000	-47.980

Traceless
	x	y	z
x	5.489	3.635	0.000
y	3.635	-5.239	0.000
z	0.000	0.000	-0.250

Polar
3z²-r²	-0.500
x²-y²	7.152
xy	3.635
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>	409.995
(<r²>)^1/2	20.248

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

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

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