CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-596.070197
Energy at 298.15K	-596.082993
HF Energy	-596.070197
Nuclear repulsion energy	286.726784

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3084	2984	39.28
2	A'	3049	2950	33.17
3	A'	3020	2922	45.97
4	A'	3016	2918	33.85
5	A'	3007	2910	14.42
6	A'	2996	2899	6.41
7	A'	2672	2585	4.55
8	A'	1515	1465	8.61
9	A'	1504	1455	0.13
10	A'	1493	1444	2.03
11	A'	1488	1440	1.43
12	A'	1486	1438	0.13
13	A'	1415	1369	1.93
14	A'	1398	1352	0.33
15	A'	1375	1331	7.33
16	A'	1313	1270	6.34
17	A'	1249	1208	17.57
18	A'	1136	1099	2.78
19	A'	1061	1027	0.31
20	A'	1054	1020	0.75
21	A'	1019	986	0.18
22	A'	905	875	0.47
23	A'	859	831	0.70
24	A'	727	703	4.79
25	A'	437	423	1.22
26	A'	345	334	0.23
27	A'	245	237	0.98
28	A'	114	110	0.93
29	A"	3097	2997	20.62
30	A"	3078	2978	59.25
31	A"	3052	2953	32.81
32	A"	3035	2936	4.75
33	A"	3015	2917	0.83
34	A"	1500	1451	6.97
35	A"	1336	1292	0.46
36	A"	1332	1289	0.25
37	A"	1288	1246	0.12
38	A"	1225	1185	0.20
39	A"	1082	1047	1.61
40	A"	966	935	0.08
41	A"	844	817	1.34
42	A"	761	737	0.08
43	A"	734	710	3.93
44	A"	242	234	0.02
45	A"	181	175	10.56
46	A"	138	134	1.23
47	A"	99	96	2.23
48	A"	61	59	1.57

Unscaled Zero Point Vibrational Energy (zpe) 35023.6 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 33885.4 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.47941	0.02652	0.02572

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.428	1.666	0.000
H2	-3.667	1.142	0.000
C3	-1.501	0.078	0.000
H4	-1.778	-0.494	0.884
H5	-1.778	-0.494	-0.884
C6	0.000	0.358	0.000
H7	0.255	0.959	-0.876
H8	0.255	0.959	0.876
C9	0.833	-0.927	0.000
H10	0.571	-1.529	0.876
H11	0.571	-1.529	-0.876
C12	2.341	-0.669	0.000
H13	2.602	-0.067	0.874
H14	2.602	-0.067	-0.874
C15	3.171	-1.953	0.000
H16	2.956	-2.561	0.881
H17	2.956	-2.561	-0.881
H18	4.240	-1.736	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		1.3451	1.8385	2.4227	2.4227	2.7575	2.9095	2.9095	4.1656	4.4682	4.4682	5.3098	5.3914	5.3914	6.6665	6.9009	6.9009	7.4851
H2	1.3451		2.4128	2.6503	2.6503	3.7493	4.0225	4.0225	4.9519	5.0847	5.0847	6.2745	6.4438	6.4438	7.5051	7.6379	7.6379	8.4135
C3	1.8385	2.4128		1.0891	1.0891	1.5267	2.1512	2.1512	2.5406	2.7643	2.7643	3.9138	4.1976	4.1976	5.0940	5.2536	5.2536	6.0201
H4	2.4227	2.6503	1.0891		1.7684	2.1609	3.0570	2.4991	2.7900	2.5667	3.1121	4.2165	4.4010	4.7393	5.2345	5.1651	5.4584	6.2075
H5	2.4227	2.6503	1.0891	1.7684		2.1609	2.4991	3.0570	2.7900	3.1121	2.5667	4.2165	4.7393	4.4010	5.2345	5.4584	5.1651	6.2075
C6	2.7575	3.7493	1.5267	2.1609	2.1609		1.0929	1.0929	1.5314	2.1574	2.1574	2.5565	2.7779	2.7779	3.9239	4.2467	4.2467	4.7286
H7	2.9095	4.0225	2.1512	3.0570	2.4991	1.0929		1.7530	2.1587	3.0596	2.5082	2.7877	3.1029	2.5616	4.2135	4.7723	4.4369	4.8897
H8	2.9095	4.0225	2.1512	2.4991	3.0570	1.0929	1.7530		2.1587	2.5082	3.0596	2.7877	2.5616	3.1029	4.2135	4.4369	4.7723	4.8897
C9	4.1656	4.9519	2.5406	2.7900	2.7900	1.5314	2.1587	2.1587		1.0943	1.0943	1.5304	2.1532	2.1532	2.5535	2.8202	2.8202	3.5017
H10	4.4682	5.0847	2.7643	2.5667	3.1121	2.1574	3.0596	2.5082	1.0943		1.7514	2.1540	2.5028	3.0540	2.7759	2.5984	3.1365	3.7773
H11	4.4682	5.0847	2.7643	3.1121	2.5667	2.1574	2.5082	3.0596	1.0943	1.7514		2.1540	3.0540	2.5028	2.7759	3.1365	2.5984	3.7773
C12	5.3098	6.2745	3.9138	4.2165	4.2165	2.5565	2.7877	2.7877	1.5304	2.1540	2.1540		1.0934	1.0934	1.5291	2.1758	2.1758	2.1778
H13	5.3914	6.4438	4.1976	4.4010	4.7393	2.7779	3.1029	2.5616	2.1532	2.5028	3.0540	1.0934		1.7490	2.1559	2.5193	3.0706	2.4965
H14	5.3914	6.4438	4.1976	4.7393	4.4010	2.7779	2.5616	3.1029	2.1532	3.0540	2.5028	1.0934	1.7490		2.1559	3.0706	2.5193	2.4965
C15	6.6665	7.5051	5.0940	5.2345	5.2345	3.9239	4.2135	4.2135	2.5535	2.7759	2.7759	1.5291	2.1559	2.1559		1.0917	1.0917	1.0907
H16	6.9009	7.6379	5.2536	5.1651	5.4584	4.2467	4.7723	4.4369	2.8202	2.5984	3.1365	2.1758	2.5193	3.0706	1.0917		1.7620	1.7622
H17	6.9009	7.6379	5.2536	5.4584	5.1651	4.2467	4.4369	4.7723	2.8202	3.1365	2.5984	2.1758	3.0706	2.5193	1.0917	1.7620		1.7622
H18	7.4851	8.4135	6.0201	6.2075	6.2075	4.7286	4.8897	4.8897	3.5017	3.7773	3.7773	2.1778	2.4965	2.4965	1.0907	1.7622	1.7622

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	108.992	S1	C3	H5	108.992
S1	C3	C6	109.704	H2	S1	C3	97.344
C3	C6	H7	109.287	C3	C6	H8	109.287
C3	C6	C9	112.357	H4	C3	H5	108.558
H4	C3	C6	110.281	H5	C3	C6	110.281
C6	C9	H10	109.369	C6	C9	H11	109.369
C6	C9	C12	113.228	H7	C6	H8	106.639
H7	C6	C9	109.553	H8	C6	C9	109.553
C9	C12	H13	109.161	C9	C12	H14	109.161
C9	C12	C15	113.148	H10	C9	H11	106.297
H10	C9	C12	109.171	H11	C9	C12	109.171
C12	C15	H16	111.142	C12	C15	H17	111.142
C12	C15	H18	111.363	H13	C12	H14	106.216
H13	C12	C15	109.459	H14	C12	C15	109.459
H16	C15	H17	107.617	H16	C15	H18	107.699
H17	C15	H18	107.699

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	-0.268
2	H	0.008
3	C	-0.390
4	H	0.174
5	H	0.174
6	C	-0.186
7	H	0.189
8	H	0.189
9	C	-0.043
10	H	0.171
11	H	0.171
12	C	-0.196
13	H	0.140
14	H	0.140
15	C	-0.800
16	H	0.183
17	H	0.183
18	H	0.160

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

	x	y	z	Total
	0.507	-1.649	0.000	1.725
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.633	3.692	0.000
y	3.692	-52.357	0.000
z	0.000	0.000	-49.007

Traceless
	x	y	z
x	4.049	3.692	0.000
y	3.692	-4.537	0.000
z	0.000	0.000	0.488

Polar
3z²-r²	0.976
x²-y²	5.724
xy	3.692
xz	0.000
yz	0.000

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

	x	y	z
x	15.281	-2.281	0.000
y	-2.281	13.136	0.000
z	0.000	0.000	10.995

<r²> (average value of r²) Å²

<r²>	413.694
(<r²>)^1/2	20.339

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

using model chemistry: B3LYPultrafine/aug-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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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