CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-595.937058
Energy at 298.15K	-595.949923
Nuclear repulsion energy	287.800577

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	2999	31.17
2	A'	3081	2941	32.07
3	A'	3057	2918	45.84
4	A'	3055	2917	23.96
5	A'	3048	2910	11.72
6	A'	3035	2898	6.28
7	A'	2732	2608	5.70
8	A'	1513	1444	5.72
9	A'	1503	1435	0.17
10	A'	1491	1423	1.38
11	A'	1487	1420	1.40
12	A'	1483	1416	0.56
13	A'	1417	1353	2.57
14	A'	1411	1348	0.03
15	A'	1377	1315	8.24
16	A'	1308	1249	7.02
17	A'	1242	1185	19.41
18	A'	1148	1096	3.30
19	A'	1091	1041	0.10
20	A'	1078	1029	0.63
21	A'	1045	997	0.19
22	A'	919	878	0.69
23	A'	875	835	1.36
24	A'	762	728	3.56
25	A'	437	417	1.18
26	A'	348	332	0.29
27	A'	247	236	1.04
28	A'	116	110	1.02
29	A"	3142	2999	25.56
30	A"	3134	2992	42.02
31	A"	3104	2963	30.92
32	A"	3089	2949	4.18
33	A"	3067	2928	1.01
34	A"	1503	1435	6.52
35	A"	1336	1275	0.56
36	A"	1333	1272	0.22
37	A"	1288	1230	0.24
38	A"	1225	1169	0.08
39	A"	1080	1031	1.71
40	A"	964	921	0.02
41	A"	842	804	1.51
42	A"	759	725	0.05
43	A"	735	701	5.05
44	A"	252	240	0.03
45	A"	192	183	15.80
46	A"	149	142	1.23
47	A"	100	96	2.70
48	A"	66	63	1.89

Unscaled Zero Point Vibrational Energy (zpe) 35401.1 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 33797.4 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(2df,p)

A	B	C
0.47914	0.02681	0.02600

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.395	1.678	0.000
H2	-3.637	1.171	0.000
C3	-1.499	0.090	0.000
H4	-1.784	-0.481	0.887
H5	-1.784	-0.481	-0.887
C6	0.000	0.357	0.000
H7	0.261	0.960	-0.878
H8	0.261	0.960	0.878
C9	0.818	-0.931	0.000
H10	0.550	-1.534	0.877
H11	0.550	-1.534	-0.877
C12	2.324	-0.684	0.000
H13	2.590	-0.080	0.876
H14	2.590	-0.080	-0.876
C15	3.138	-1.971	0.000
H16	2.916	-2.579	0.882
H17	2.916	-2.579	-0.882
H18	4.211	-1.765	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		1.3418	1.8236	2.4129	2.4129	2.7355	2.8878	2.8878	4.1394	4.4457	4.4457	5.2770	5.3580	5.3580	6.6284	6.8641	6.8641	7.4503
H2	1.3418		2.3960	2.6363	2.6363	3.7273	4.0011	4.0011	4.9265	5.0617	5.0617	6.2428	6.4116	6.4116	7.4685	7.6020	7.6020	8.3800
C3	1.8236	2.3960		1.0924	1.0924	1.5225	2.1499	2.1499	2.5322	2.7579	2.7579	3.9000	4.1848	4.1848	5.0745	5.2342	5.2342	6.0042
H4	2.4129	2.6363	1.0924		1.7731	2.1611	3.0607	2.5011	2.7856	2.5606	3.1089	4.2069	4.3920	4.7323	5.2184	5.1471	5.4426	6.1950
H5	2.4129	2.6363	1.0924	1.7731		2.1611	2.5011	3.0607	2.7856	3.1089	2.5606	4.2069	4.7323	4.3920	5.2184	5.4426	5.1471	6.1950
C6	2.7355	3.7273	1.5225	2.1611	2.1611		1.0962	1.0962	1.5259	2.1561	2.1561	2.5460	2.7685	2.7685	3.9074	4.2313	4.2313	4.7159
H7	2.8878	4.0011	2.1499	3.0607	2.5011	1.0962		1.7554	2.1579	3.0632	2.5111	2.7799	3.0952	2.5507	4.2002	4.7618	4.4246	4.8792
H8	2.8878	4.0011	2.1499	2.5011	3.0607	1.0962	1.7554		2.1579	2.5111	3.0632	2.7799	2.5507	3.0952	4.2002	4.4246	4.7618	4.8792
C9	4.1394	4.9265	2.5322	2.7856	2.7856	1.5259	2.1579	2.1579		1.0976	1.0976	1.5254	2.1516	2.1516	2.5423	2.8101	2.8101	3.4942
H10	4.4457	5.0617	2.7579	2.5606	3.1089	2.1561	3.0632	2.5111	1.0976		1.7532	2.1536	2.5055	3.0574	2.7672	2.5866	3.1280	3.7719
H11	4.4457	5.0617	2.7579	3.1089	2.5606	2.1561	2.5111	3.0632	1.0976	1.7532		2.1536	3.0574	2.5055	2.7672	3.1280	2.5866	3.7719
C12	5.2770	6.2428	3.9000	4.2069	4.2069	2.5460	2.7799	2.7799	1.5254	2.1536	2.1536		1.0965	1.0965	1.5235	2.1731	2.1731	2.1757
H13	5.3580	6.4116	4.1848	4.3920	4.7323	2.7685	3.0952	2.5507	2.1516	2.5055	3.0574	1.0965		1.7511	2.1553	2.5207	3.0731	2.4976
H14	5.3580	6.4116	4.1848	4.7323	4.3920	2.7685	2.5507	3.0952	2.1516	3.0574	2.5055	1.0965	1.7511		2.1553	3.0731	2.5207	2.4976
C15	6.6284	7.4685	5.0745	5.2184	5.2184	3.9074	4.2002	4.2002	2.5423	2.7672	2.7672	1.5235	2.1553	2.1553		1.0942	1.0942	1.0929
H16	6.8641	7.6020	5.2342	5.1471	5.4426	4.2313	4.7618	4.4246	2.8101	2.5866	3.1280	2.1731	2.5207	3.0731	1.0942		1.7648	1.7658
H17	6.8641	7.6020	5.2342	5.4426	5.1471	4.2313	4.4246	4.7618	2.8101	3.1280	2.5866	2.1731	3.0731	2.5207	1.0942	1.7648		1.7658
H18	7.4503	8.3800	6.0042	6.1950	6.1950	4.7159	4.8792	4.8792	3.4942	3.7719	3.7719	2.1757	2.4976	2.4976	1.0929	1.7658	1.7658

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	109.092	S1	C3	H5	109.092
S1	C3	C6	109.349	H2	S1	C3	97.218
C3	C6	H7	109.289	C3	C6	H8	109.289
C3	C6	C9	112.338	H4	C3	H5	108.497
H4	C3	C6	110.391	H5	C3	C6	110.391
C6	C9	H10	109.453	C6	C9	H11	109.453
C6	C9	C12	113.105	H7	C6	H8	106.388
H7	C6	C9	109.679	H8	C6	C9	109.679
C9	C12	H13	109.201	C9	C12	H14	109.201
C9	C12	C15	112.991	H10	C9	H11	105.998
H10	C9	C12	109.292	H11	C9	C12	109.292
C12	C15	H16	111.169	C12	C15	H17	111.169
C12	C15	H18	111.463	H13	C12	H14	105.971
H13	C12	C15	109.617	H14	C12	C15	109.617
H16	C15	H17	107.489	H16	C15	H18	107.681
H17	C15	H18	107.681

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	S	-0.275
2	H	0.170
3	C	-0.270
4	H	0.157
5	H	0.157
6	C	-0.244
7	H	0.145
8	H	0.145
9	C	-0.232
10	H	0.125
11	H	0.125
12	C	-0.232
13	H	0.128
14	H	0.128
15	C	-0.451
16	H	0.141
17	H	0.141
18	H	0.142

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

	x	y	z	Total
	0.401	-1.759	0.000	1.804
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.532	3.710	0.000
y	3.710	-50.982	0.000
z	0.000	0.000	-47.661

Traceless
	x	y	z
x	4.790	3.710	0.000
y	3.710	-4.885	0.000
z	0.000	0.000	0.095

Polar
3z²-r²	0.191
x²-y²	6.450
xy	3.710
xz	0.000
yz	0.000

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

	x	y	z
x	12.921	-1.987	0.000
y	-1.987	10.898	0.000
z	0.000	0.000	9.004

<r²> (average value of r²) Å²

<r²>	408.829
(<r²>)^1/2	20.220

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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(2df,p)

States and conformations

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