CCCBDB calculation results Page

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

Energy calculated at G4

	hartrees
Energy at 0K	-595.642619
Energy at 298.15K	-595.632928
HF Energy	-595.979078
Nuclear repulsion energy	286.256397

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	2994	36.48
2	A'	3054	2947	34.45
3	A'	3030	2924	39.53
4	A'	3026	2920	30.51
5	A'	3017	2911	15.72
6	A'	3005	2900	6.37
7	A'	2683	2589	7.89
8	A'	1514	1461	3.36
9	A'	1504	1451	0.06
10	A'	1491	1439	0.96
11	A'	1486	1434	1.67
12	A'	1483	1431	0.45
13	A'	1418	1368	0.88
14	A'	1402	1353	0.20
15	A'	1376	1328	9.08
16	A'	1311	1265	5.57
17	A'	1244	1200	27.90
18	A'	1136	1097	2.65
19	A'	1069	1032	0.11
20	A'	1058	1021	0.48
21	A'	1025	989	0.16
22	A'	908	876	0.44
23	A'	862	832	1.02
24	A'	734	709	4.55
25	A'	436	420	1.33
26	A'	345	333	0.26
27	A'	245	237	1.06
28	A'	116	112	0.98
29	A"	3109	3000	29.06
30	A"	3096	2988	51.38
31	A"	3067	2960	32.97
32	A"	3050	2943	6.26
33	A"	3029	2923	0.97
34	A"	1502	1449	5.16
35	A"	1333	1287	0.37
36	A"	1330	1284	0.35
37	A"	1286	1241	0.19
38	A"	1225	1182	0.09
39	A"	1076	1038	1.50
40	A"	964	930	0.04
41	A"	842	813	1.27
42	A"	761	734	0.06
43	A"	736	711	3.96
44	A"	251	243	0.04
45	A"	204	197	15.67
46	A"	148	143	0.86
47	A"	103	100	1.88
48	A"	66	64	1.60

Unscaled Zero Point Vibrational Energy (zpe) 35128.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33899.2 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(2df,p)

A	B	C
0.47658	0.02646	0.02567

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.425	1.675	0.000
H2	-3.665	1.151	0.000
C3	-1.504	0.080	0.000
H4	-1.788	-0.492	0.887
H5	-1.788	-0.492	-0.887
C6	0.000	0.357	0.000
H7	0.258	0.962	-0.879
H8	0.258	0.962	0.879
C9	0.831	-0.931	0.000
H10	0.566	-1.537	0.878
H11	0.566	-1.537	-0.878
C12	2.342	-0.675	0.000
H13	2.605	-0.068	0.877
H14	2.605	-0.068	-0.877
C15	3.170	-1.962	0.000
H16	2.953	-2.573	0.884
H17	2.953	-2.573	-0.884
H18	4.243	-1.747	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		1.3461	1.8415	2.4263	2.4263	2.7599	2.9116	2.9116	4.1707	4.4759	4.4759	5.3147	5.3956	5.3956	6.6734	6.9098	6.9098	7.4951
H2	1.3461		2.4121	2.6477	2.6477	3.7502	4.0245	4.0245	4.9551	5.0893	5.0893	6.2787	6.4479	6.4479	7.5109	7.6451	7.6451	8.4227
C3	1.8415	2.4121		1.0932	1.0932	1.5292	2.1569	2.1569	2.5447	2.7697	2.7697	3.9194	4.2043	4.2043	5.1007	5.2614	5.2614	6.0305
H4	2.4263	2.6477	1.0932		1.7746	2.1690	3.0685	2.5094	2.7999	2.5757	3.1224	4.2282	4.4136	4.7530	5.2470	5.1775	5.4720	6.2239
H5	2.4263	2.6477	1.0932	1.7746		2.1690	2.5094	3.0685	2.7999	3.1224	2.5757	4.2282	4.7530	4.4136	5.2470	5.4720	5.1775	6.2239
C6	2.7599	3.7502	1.5292	2.1690	2.1690		1.0973	1.0973	1.5334	2.1633	2.1633	2.5594	2.7816	2.7816	3.9281	4.2528	4.2528	4.7364
H7	2.9116	4.0245	2.1569	3.0685	2.5094	1.0973		1.7575	2.1647	3.0702	2.5181	2.7921	3.1073	2.5638	4.2197	4.7817	4.4451	4.8986
H8	2.9116	4.0245	2.1569	2.5094	3.0685	1.0973	1.7575		2.1647	2.5181	3.0702	2.7921	2.5638	3.1073	4.2197	4.4451	4.7817	4.8986
C9	4.1707	4.9551	2.5447	2.7999	2.7999	1.5334	2.1647	2.1647		1.0989	1.0989	1.5328	2.1591	2.1591	2.5561	2.8244	2.8244	3.5083
H10	4.4759	5.0893	2.7697	2.5757	3.1224	2.1633	3.0702	2.5181	1.0989		1.7555	2.1608	2.5132	3.0650	2.7807	2.6019	3.1420	3.7862
H11	4.4759	5.0893	2.7697	3.1224	2.5757	2.1633	2.5181	3.0702	1.0989	1.7555		2.1608	3.0650	2.5132	2.7807	3.1420	2.6019	3.7862
C12	5.3147	6.2787	3.9194	4.2282	4.2282	2.5594	2.7921	2.7921	1.5328	2.1608	2.1608		1.0979	1.0979	1.5309	2.1811	2.1811	2.1827
H13	5.3956	6.4479	4.2043	4.4136	4.7530	2.7816	3.1073	2.5638	2.1591	2.5132	3.0650	1.0979		1.7535	2.1620	2.5284	3.0809	2.5039
H14	5.3956	6.4479	4.2043	4.7530	4.4136	2.7816	2.5638	3.1073	2.1591	3.0650	2.5132	1.0979	1.7535		2.1620	3.0809	2.5284	2.5039
C15	6.6734	7.5109	5.1007	5.2470	5.2470	3.9281	4.2197	4.2197	2.5561	2.7807	2.7807	1.5309	2.1620	2.1620		1.0958	1.0958	1.0944
H16	6.9098	7.6451	5.2614	5.1775	5.4720	4.2528	4.7817	4.4451	2.8244	2.6019	3.1420	2.1811	2.5284	3.0809	1.0958		1.7673	1.7683
H17	6.9098	7.6451	5.2614	5.4720	5.1775	4.2528	4.4451	4.7817	2.8244	3.1420	2.6019	2.1811	3.0809	2.5284	1.0958	1.7673		1.7683
H18	7.4951	8.4227	6.0305	6.2239	6.2239	4.7364	4.8986	4.8986	3.5083	3.7862	3.7862	2.1827	2.5039	2.5039	1.0944	1.7683	1.7683

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	109.024	S1	C3	H5	109.024
S1	C3	C6	109.647	H2	S1	C3	97.153
C3	C6	H7	109.313	C3	C6	H8	109.313
C3	C6	C9	112.231	H4	C3	H5	108.473
H4	C3	C6	110.319	H5	C3	C6	110.319
C6	C9	H10	109.413	C6	C9	H11	109.413
C6	C9	C12	113.118	H7	C6	H8	106.571
H7	C6	C9	109.625	H8	C6	C9	109.625
C9	C12	H13	109.199	C9	C12	H14	109.199
C9	C12	C15	113.049	H10	C9	H11	106.177
H10	C9	C12	109.242	H11	C9	C12	109.242
C12	C15	H16	111.164	C12	C15	H17	111.164
C12	C15	H18	111.352	H13	C12	H14	106.132
H13	C12	C15	109.514	H14	C12	C15	109.514
H16	C15	H17	107.568	H16	C15	H18	107.706
H17	C15	H18	107.706

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	S	-0.276
2	H	0.150
3	C	-0.195
4	H	0.127
5	H	0.127
6	C	-0.175
7	H	0.114
8	H	0.114
9	C	-0.166
10	H	0.095
11	H	0.095
12	C	-0.164
13	H	0.097
14	H	0.097
15	C	-0.380
16	H	0.114
17	H	0.114
18	H	0.113

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

	x	y	z	Total
	0.431	-1.732	0.000	1.785
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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>	413.903
(<r²>)^1/2	20.345

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

using model chemistry: G4

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: G4

States and conformations

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