CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-595.977871
Energy at 298.15K	-595.990758
Nuclear repulsion energy	285.422929

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	3007	37.71
2	A'	3046	2955	38.26
3	A'	3024	2933	34.17
4	A'	3022	2931	37.20
5	A'	3012	2921	23.18
6	A'	3001	2911	9.67
7	A'	2661	2582	11.74
8	A'	1487	1442	4.10
9	A'	1477	1433	0.15
10	A'	1465	1421	1.54
11	A'	1464	1420	0.60
12	A'	1460	1416	0.05
13	A'	1403	1361	1.33
14	A'	1400	1358	0.03
15	A'	1365	1324	9.26
16	A'	1297	1258	4.80
17	A'	1230	1193	24.75
18	A'	1135	1101	2.41
19	A'	1076	1044	0.20
20	A'	1064	1032	0.39
21	A'	1030	999	0.12
22	A'	910	883	0.55
23	A'	862	836	1.06
24	A'	731	709	4.56
25	A'	438	425	1.30
26	A'	347	337	0.22
27	A'	247	239	1.05
28	A'	116	113	0.87
29	A"	3102	3009	38.84
30	A"	3093	3000	50.54
31	A"	3063	2971	36.61
32	A"	3046	2955	8.69
33	A"	3026	2935	1.09
34	A"	1472	1428	5.95
35	A"	1323	1283	0.57
36	A"	1320	1280	0.16
37	A"	1276	1237	0.28
38	A"	1212	1175	0.10
39	A"	1067	1035	1.70
40	A"	958	929	0.03
41	A"	840	815	1.44
42	A"	764	741	0.11
43	A"	744	721	3.95
44	A"	256	248	0.04
45	A"	208	202	15.51
46	A"	151	146	0.78
47	A"	105	102	1.52
48	A"	67	65	1.17

Unscaled Zero Point Vibrational Energy (zpe) 34978.8 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 33929.4 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 B3LYP/cc-pVDZ

A	B	C
0.47343	0.02635	0.02556

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.433	1.678	0.000
H2	-3.680	1.139	0.000
C3	-1.503	0.077	0.000
H4	-1.790	-0.500	0.893
H5	-1.790	-0.500	-0.893
C6	0.000	0.353	0.000
H7	0.258	0.963	-0.884
H8	0.258	0.963	0.884
C9	0.835	-0.932	0.000
H10	0.570	-1.543	0.883
H11	0.570	-1.543	-0.883
C12	2.346	-0.675	0.000
H13	2.610	-0.063	0.882
H14	2.610	-0.063	-0.882
C15	3.177	-1.959	0.000
H16	2.962	-2.576	0.889
H17	2.962	-2.576	-0.889
H18	4.257	-1.741	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		1.3586	1.8518	2.4403	2.4403	2.7706	2.9221	2.9221	4.1833	4.4919	4.4919	5.3274	5.4081	5.4081	6.6868	6.9281	6.9281	7.5141
H2	1.3586		2.4218	2.6557	2.6557	3.7628	4.0402	4.0402	4.9676	5.1021	5.1021	6.2932	6.4645	6.4645	7.5247	7.6617	7.6617	8.4438
C3	1.8518	2.4218		1.1013	1.1013	1.5284	2.1611	2.1611	2.5472	2.7753	2.7753	3.9222	4.2093	4.2093	5.1045	5.2694	5.2694	6.0409
H4	2.4403	2.6557	1.1013		1.7864	2.1751	3.0817	2.5174	2.8071	2.5804	3.1328	4.2355	4.4222	4.7653	5.2543	5.1859	5.4837	6.2382
H5	2.4403	2.6557	1.1013	1.7864		2.1751	2.5174	3.0817	2.8071	3.1328	2.5804	4.2355	4.7653	4.4222	5.2543	5.4837	5.1859	6.2382
C6	2.7706	3.7628	1.5284	2.1751	2.1751		1.1048	1.1048	1.5332	2.1684	2.1684	2.5617	2.7866	2.7866	3.9300	4.2597	4.2597	4.7449
H7	2.9221	4.0402	2.1611	3.0817	2.5174	1.1048		1.7686	2.1697	3.0828	2.5257	2.7972	3.1152	2.5660	4.2243	4.7938	4.4537	4.9081
H8	2.9221	4.0402	2.1611	2.5174	3.0817	1.1048	1.7686		2.1697	2.5257	3.0828	2.7972	2.5660	3.1152	4.2243	4.4537	4.7938	4.9081
C9	4.1833	4.9676	2.5472	2.8071	2.8071	1.5332	2.1697	2.1697		1.1065	1.1065	1.5325	2.1642	2.1642	2.5573	2.8309	2.8309	3.5164
H10	4.4919	5.1021	2.7753	2.5804	3.1328	2.1684	3.0828	2.5257	1.1065		1.7665	2.1658	2.5210	3.0777	2.7846	2.6056	3.1513	3.7973
H11	4.4919	5.1021	2.7753	3.1328	2.5804	2.1684	2.5257	3.0828	1.1065	1.7665		2.1658	3.0777	2.5210	2.7846	3.1513	2.6056	3.7973
C12	5.3274	6.2932	3.9222	4.2355	4.2355	2.5617	2.7972	2.7972	1.5325	2.1658	2.1658		1.1056	1.1056	1.5300	2.1873	2.1873	2.1887
H13	5.4081	6.4645	4.2093	4.4222	4.7653	2.7866	3.1152	2.5660	2.1642	2.5210	3.0777	1.1056		1.7643	2.1671	2.5376	3.0947	2.5117
H14	5.4081	6.4645	4.2093	4.7653	4.4222	2.7866	2.5660	3.1152	2.1642	3.0777	2.5210	1.1056	1.7643		2.1671	3.0947	2.5376	2.5117
C15	6.6868	7.5247	5.1045	5.2543	5.2543	3.9300	4.2243	4.2243	2.5573	2.7846	2.7846	1.5300	2.1671	2.1671		1.1034	1.1034	1.1018
H16	6.9281	7.6617	5.2694	5.1859	5.4837	4.2597	4.7938	4.4537	2.8309	2.6056	3.1513	2.1873	2.5376	3.0947	1.1034		1.7783	1.7794
H17	6.9281	7.6617	5.2694	5.4837	5.1859	4.2597	4.4537	4.7938	2.8309	3.1513	2.6056	2.1873	3.0947	2.5376	1.1034	1.7783		1.7794
H18	7.5141	8.4438	6.0409	6.2382	6.2382	4.7449	4.9081	4.9081	3.5164	3.7973	3.7973	2.1887	2.5117	2.5117	1.1018	1.7794	1.7794

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	108.780	S1	C3	H5	108.780
S1	C3	C6	109.734	H2	S1	C3	96.736
C3	C6	H7	109.257	C3	C6	H8	109.257
C3	C6	C9	112.604	H4	C3	H5	108.392
H4	C3	C6	110.553	H5	C3	C6	110.553
C6	C9	H10	109.400	C6	C9	H11	109.400
C6	C9	C12	113.354	H7	C6	H8	106.336
H7	C6	C9	109.595	H8	C6	C9	109.595
C9	C12	H13	109.170	C9	C12	H14	109.170
C9	C12	C15	113.241	H10	C9	H11	105.931
H10	C9	C12	109.244	H11	C9	C12	109.244
C12	C15	H16	111.289	C12	C15	H17	111.289
C12	C15	H18	111.494	H13	C12	H14	105.857
H13	C12	C15	109.568	H14	C12	C15	109.568
H16	C15	H17	107.382	H16	C15	H18	107.590
H17	C15	H18	107.590

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	-0.101
2	H	0.064
3	C	-0.102
4	H	0.045
5	H	0.045
6	C	-0.003
7	H	0.020
8	H	0.020
9	C	-0.017
10	H	0.004
11	H	0.004
12	C	-0.039
13	H	0.008
14	H	0.008
15	C	-0.005
16	H	0.017
17	H	0.017
18	H	0.014

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

	x	y	z	Total
	0.309	-1.572	0.000	1.602
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.172	3.276	0.000
y	3.276	-51.412	0.000
z	0.000	0.000	-48.427

Traceless
	x	y	z
x	4.747	3.276	0.000
y	3.276	-4.613	0.000
z	0.000	0.000	-0.135

Polar
3z²-r²	-0.270
x²-y²	6.240
xy	3.276
xz	0.000
yz	0.000

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

	x	y	z
x	13.432	-1.972	0.000
y	-1.972	11.101	0.000
z	0.000	0.000	8.637

<r²> (average value of r²) Å²

<r²>	415.733
(<r²>)^1/2	20.390

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

using model chemistry: B3LYP/cc-pVDZ

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/cc-pVDZ

States and conformations

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