CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-595.954241
Energy at 298.15K	-595.967096
Nuclear repulsion energy	285.760269

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	2990	41.59
2	A'	3068	2946	40.34
3	A'	3043	2923	42.10
4	A'	3040	2920	28.33
5	A'	3029	2909	21.65
6	A'	3017	2897	7.97
7	A'	2683	2577	30.11
8	A'	1543	1482	3.91
9	A'	1534	1473	0.11
10	A'	1521	1461	1.29
11	A'	1518	1458	2.20
12	A'	1515	1454	0.35
13	A'	1446	1388	1.64
14	A'	1427	1370	0.00
15	A'	1397	1341	12.77
16	A'	1330	1278	10.13
17	A'	1266	1215	26.05
18	A'	1147	1101	3.62
19	A'	1073	1031	0.20
20	A'	1065	1023	0.82
21	A'	1032	991	0.36
22	A'	914	878	0.56
23	A'	869	835	1.86
24	A'	735	705	4.75
25	A'	438	421	1.56
26	A'	347	333	0.34
27	A'	247	237	1.32
28	A'	117	113	1.14
29	A"	3121	2997	37.91
30	A"	3108	2985	58.80
31	A"	3081	2958	33.86
32	A"	3063	2941	9.72
33	A"	3042	2921	1.35
34	A"	1532	1471	6.09
35	A"	1350	1296	0.13
36	A"	1347	1294	0.73
37	A"	1303	1251	0.21
38	A"	1239	1189	0.13
39	A"	1097	1053	1.92
40	A"	977	939	0.07
41	A"	853	820	1.71
42	A"	770	739	0.12
43	A"	744	714	4.22
44	A"	253	243	0.03
45	A"	202	194	18.77
46	A"	149	143	1.20
47	A"	102	98	2.32
48	A"	67	64	1.73

Unscaled Zero Point Vibrational Energy (zpe) 35436.5 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 34029.7 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/6-31G*

A	B	C
0.47571	0.02636	0.02557

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.439	1.668	0.000
H2	-3.679	1.131	0.000
C3	-1.504	0.073	0.000
H4	-1.782	-0.503	0.888
H5	-1.782	-0.503	-0.888
C6	0.000	0.358	0.000
H7	0.255	0.963	-0.880
H8	0.255	0.963	0.880
C9	0.837	-0.929	0.000
H10	0.575	-1.536	0.879
H11	0.575	-1.536	-0.879
C12	2.349	-0.666	0.000
H13	2.611	-0.059	0.878
H14	2.611	-0.059	-0.878
C15	3.183	-1.951	0.000
H16	2.969	-2.563	0.885
H17	2.969	-2.563	-0.885
H18	4.256	-1.731	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		1.3508	1.8488	2.4361	2.4361	2.7689	2.9209	2.9209	4.1809	4.4861	4.4861	5.3270	5.4087	5.4087	6.6863	6.9230	6.9230	7.5088
H2	1.3508		2.4183	2.6561	2.6561	3.7589	4.0345	4.0345	4.9635	5.0970	5.0970	6.2898	6.4606	6.4606	7.5218	7.6557	7.6557	8.4351
C3	1.8488	2.4183		1.0947	1.0947	1.5303	2.1586	2.1586	2.5466	2.7722	2.7722	3.9231	4.2089	4.2089	5.1051	5.2663	5.2663	6.0359
H4	2.4361	2.6561	1.0947		1.7754	2.1692	3.0702	2.5101	2.7984	2.5736	3.1218	4.2287	4.4150	4.7551	5.2474	5.1778	5.4728	6.2255
H5	2.4361	2.6561	1.0947	1.7754		2.1692	2.5101	3.0702	2.7984	3.1218	2.5736	4.2287	4.7551	4.4150	5.2474	5.4728	5.1778	6.2255
C6	2.7689	3.7589	1.5303	2.1692	2.1692		1.0983	1.0983	1.5351	2.1655	2.1655	2.5626	2.7856	2.7856	3.9322	4.2575	4.2575	4.7411
H7	2.9209	4.0345	2.1586	3.0702	2.5101	1.0983		1.7606	2.1663	3.0728	2.5191	2.7952	3.1120	2.5675	4.2236	4.7865	4.4491	4.9031
H8	2.9209	4.0345	2.1586	2.5101	3.0702	1.0983	1.7606		2.1663	2.5191	3.0728	2.7952	2.5675	3.1120	4.2236	4.4491	4.7865	4.9031
C9	4.1809	4.9635	2.5466	2.7984	2.7984	1.5351	2.1663	2.1663		1.1001	1.1001	1.5344	2.1614	2.1614	2.5586	2.8275	2.8275	3.5117
H10	4.4861	5.0970	2.7722	2.5736	3.1218	2.1655	3.0728	2.5191	1.1001		1.7585	2.1623	2.5144	3.0677	2.7829	2.6042	3.1455	3.7895
H11	4.4861	5.0970	2.7722	3.1218	2.5736	2.1655	2.5191	3.0728	1.1001	1.7585		2.1623	3.0677	2.5144	2.7829	3.1455	2.6042	3.7895
C12	5.3270	6.2898	3.9231	4.2287	4.2287	2.5626	2.7952	2.7952	1.5344	2.1623	2.1623		1.0991	1.0991	1.5319	2.1830	2.1830	2.1843
H13	5.4087	6.4606	4.2089	4.4150	4.7551	2.7856	3.1120	2.5675	2.1614	2.5144	3.0677	1.0991		1.7564	2.1631	2.5295	3.0833	2.5050
H14	5.4087	6.4606	4.2089	4.7551	4.4150	2.7856	2.5675	3.1120	2.1614	3.0677	2.5144	1.0991	1.7564		2.1631	3.0833	2.5295	2.5050
C15	6.6863	7.5218	5.1051	5.2474	5.2474	3.9322	4.2236	4.2236	2.5586	2.7829	2.7829	1.5319	2.1631	2.1631		1.0970	1.0970	1.0958
H16	6.9230	7.6557	5.2663	5.1778	5.4728	4.2575	4.7865	4.4491	2.8275	2.6042	3.1455	2.1830	2.5295	3.0833	1.0970		1.7697	1.7704
H17	6.9230	7.6557	5.2663	5.4728	5.1778	4.2575	4.4491	4.7865	2.8275	3.1455	2.6042	2.1830	3.0833	2.5295	1.0970	1.7697		1.7704
H18	7.5088	8.4351	6.0359	6.2255	6.2255	4.7411	4.9031	4.9031	3.5117	3.7895	3.7895	2.1843	2.5050	2.5050	1.0958	1.7704	1.7704

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	109.009	S1	C3	H5	109.009
S1	C3	C6	109.697	H2	S1	C3	96.967
C3	C6	H7	109.309	C3	C6	H8	109.309
C3	C6	C9	112.353	H4	C3	H5	108.374
H4	C3	C6	110.357	H5	C3	C6	110.357
C6	C9	H10	109.418	C6	C9	H11	109.418
C6	C9	C12	113.199	H7	C6	H8	106.550
H7	C6	C9	109.576	H8	C6	C9	109.576
C9	C12	H13	109.199	C9	C12	H14	109.199
C9	C12	C15	113.111	H10	C9	H11	106.125
H10	C9	C12	109.218	H11	C9	C12	109.218
C12	C15	H16	111.197	C12	C15	H17	111.197
C12	C15	H18	111.372	H13	C12	H14	106.075
H13	C12	C15	109.507	H14	C12	C15	109.507
H16	C15	H17	107.534	H16	C15	H18	107.677
H17	C15	H18	107.677

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	S	-0.089	-0.364	-0.350
2	H	0.088	0.204	0.209
3	C	-0.399	-0.156	-0.302
4	H	0.171	0.081	0.132
5	H	0.171	0.081	0.132
6	C	-0.266	0.193	0.155
7	H	0.151	0.010	0.038
8	H	0.151	0.010	0.038
9	C	-0.248	-0.197	-0.212
10	H	0.131	0.039	0.051
11	H	0.131	0.039	0.051
12	C	-0.248	0.207	0.199
13	H	0.134	-0.048	-0.039
14	H	0.134	-0.048	-0.039
15	C	-0.442	-0.127	-0.191
16	H	0.142	0.024	0.042
17	H	0.142	0.024	0.042
18	H	0.145	0.025	0.045

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

	x	y	z	Total
	0.351	-1.804	0.000	1.838
CHELPG	0.257	-1.782	0.000	1.800
AIM
ESP	0.322	-1.850	0.000	1.878

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.823	3.741	0.000
y	3.741	-51.678	0.000
z	0.000	0.000	-48.320

Traceless
	x	y	z
x	5.176	3.741	0.000
y	3.741	-5.106	0.000
z	0.000	0.000	-0.069

Polar
3z²-r²	-0.139
x²-y²	6.855
xy	3.741
xz	0.000
yz	0.000

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

	x	y	z
x	12.522	-1.873	0.000
y	-1.873	10.396	0.000
z	0.000	0.000	8.457

<r²> (average value of r²) Å²

<r²>	415.337
(<r²>)^1/2	20.380

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

using model chemistry: B3LYP/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: B3LYP/6-31G*

States and conformations

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