CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G*

	hartrees
Energy at 0K	-592.928823
Energy at 298.15K	-592.941798
Nuclear repulsion energy	286.949443

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 B1B95/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3005	39.86
2	A	3140	2999	30.10
3	A	3138	2996	39.61
4	A	3117	2976	9.00
5	A	3100	2960	2.01
6	A	3085	2946	33.55
7	A	3079	2940	0.80
8	A	3068	2930	23.97
9	A	3062	2924	30.02
10	A	3060	2922	6.27
11	A	3048	2910	4.11
12	A	2709	2587	16.44
13	A	1565	1494	9.60
14	A	1560	1490	10.51
15	A	1553	1483	5.99
16	A	1542	1473	1.41
17	A	1538	1469	0.78
18	A	1531	1462	3.37
19	A	1456	1390	6.58
20	A	1399	1336	1.54
21	A	1391	1328	7.13
22	A	1369	1307	0.96
23	A	1366	1304	0.00
24	A	1343	1282	14.91
25	A	1325	1266	0.47
26	A	1287	1229	8.67
27	A	1252	1195	0.05
28	A	1152	1100	10.52
29	A	1124	1074	2.47
30	A	1071	1023	0.79
31	A	1064	1016	2.25
32	A	1026	980	0.57
33	A	996	951	0.00
34	A	919	878	1.84
35	A	873	834	1.30
36	A	867	827	3.06
37	A	780	745	0.22
38	A	750	717	8.44
39	A	748	714	3.31
40	A	442	422	1.48
41	A	346	331	0.37
42	A	249	238	18.47
43	A	248	236	1.42
44	A	242	231	5.33
45	A	148	141	0.64
46	A	114	109	1.02
47	A	111	106	1.22
48	A	66	63	1.04

Unscaled Zero Point Vibrational Energy (zpe) 35782.2 cm^-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 34168.4 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 B1B95/3-21G*

A	B	C
0.47243	0.02672	0.02591

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

Geometric Data calculated at B1B95/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.921	-0.260	-0.000
H2	-3.735	0.810	-0.000
C3	-1.344	0.671	0.000
H4	-1.288	1.302	-0.891
H5	-1.288	1.302	0.891
C6	-0.177	-0.326	0.000
H7	-0.248	-0.969	0.885
H8	-0.248	-0.969	-0.885
C9	1.176	0.402	0.000
H10	1.242	1.049	-0.884
H11	1.242	1.049	0.884
C12	2.360	-0.577	0.000
H13	2.291	-1.223	-0.883
H14	2.291	-1.223	0.883
C15	3.707	0.160	-0.000
H16	3.795	0.797	-0.886
H17	3.795	0.797	0.886
H18	4.544	-0.544	-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		1.3445	1.8312	2.4287	2.4287	2.7451	2.9039	2.9039	4.1501	4.4524	4.4524	5.2907	5.3734	5.3734	6.6416	6.8563	6.8564	7.4703
H2	1.3445		2.3954	2.6500	2.6501	3.7356	4.0139	4.0139	4.9282	5.0608	5.0608	6.2513	6.4212	6.4212	7.4709	7.5826	7.5826	8.3893
C3	1.8312	2.3954		1.0932	1.0932	1.5352	2.1620	2.1620	2.5343	2.7589	2.7589	3.9087	4.1931	4.1931	5.0771	5.2166	5.2166	6.0121
H4	2.4287	2.6500	1.0932		1.7813	2.1637	3.0652	2.4983	2.7709	2.5431	3.1012	4.1997	4.3810	4.7264	5.2015	5.1088	5.4090	6.1823
H5	2.4287	2.6501	1.0932	1.7813		2.1637	2.4983	3.0652	2.7709	3.1012	2.5431	4.1997	4.7264	4.3810	5.2015	5.4091	5.1088	6.1823
C6	2.7451	3.7356	1.5352	2.1637	2.1637		1.0961	1.0961	1.5362	2.1645	2.1645	2.5493	2.7702	2.7703	3.9143	4.2217	4.2217	4.7257
H7	2.9039	4.0139	2.1620	3.0652	2.4983	1.0961		1.7703	2.1655	3.0693	2.5080	2.7818	3.1041	2.5515	4.2072	4.7540	4.4117	4.8912
H8	2.9039	4.0139	2.1620	2.4983	3.0652	1.0961	1.7703		2.1655	2.5080	3.0693	2.7818	2.5515	3.1042	4.2072	4.4116	4.7540	4.8912
C9	4.1501	4.9282	2.5343	2.7709	2.7709	1.5362	2.1655	2.1655		1.0976	1.0976	1.5363	2.1598	2.1598	2.5428	2.7932	2.7932	3.4983
H10	4.4524	5.0608	2.7589	2.5431	3.1012	2.1645	3.0693	2.5080	1.0976		1.7684	2.1622	2.5029	3.0638	2.7658	2.5658	3.1174	3.7714
H11	4.4524	5.0608	2.7589	3.1012	2.5431	2.1645	2.5080	3.0693	1.0976	1.7684		2.1622	3.0638	2.5029	2.7658	3.1174	2.5658	3.7714
C12	5.2907	6.2513	3.9087	4.1997	4.1997	2.5493	2.7818	2.7818	1.5363	2.1622	2.1622		1.0966	1.0966	1.5355	2.1751	2.1751	2.1839
H13	5.3734	6.4212	4.1931	4.3810	4.7264	2.7702	3.1041	2.5515	2.1598	2.5029	3.0638	1.0966		1.7656	2.1679	2.5187	3.0779	2.5132
H14	5.3734	6.4212	4.1931	4.7264	4.3810	2.7703	2.5515	3.1042	2.1598	3.0638	2.5029	1.0966	1.7656		2.1679	3.0779	2.5187	2.5132
C15	6.6416	7.4709	5.0771	5.2015	5.2015	3.9143	4.2072	4.2072	2.5428	2.7658	2.7658	1.5355	2.1679	2.1679		1.0948	1.0948	1.0938
H16	6.8563	7.5826	5.2166	5.1088	5.4091	4.2217	4.7540	4.4116	2.7932	2.5658	3.1174	2.1751	2.5187	3.0779	1.0948		1.7727	1.7733
H17	6.8564	7.5826	5.2166	5.4090	5.1088	4.2217	4.4117	4.7540	2.7932	3.1174	2.5658	2.1751	3.0779	2.5187	1.0948	1.7727		1.7733
H18	7.4703	8.3893	6.0121	6.1823	6.1823	4.7257	4.8912	4.8912	3.4983	3.7714	3.7714	2.1839	2.5132	2.5132	1.0938	1.7733	1.7733

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	109.714	S1	C3	H5	109.714
S1	C3	C6	108.942	H2	S1	C3	96.728
C3	C6	H7	109.363	C3	C6	H8	109.363
C3	C6	C9	111.202	H4	C3	H5	109.125
H4	C3	C6	109.667	H5	C3	C6	109.668
C6	C9	H10	109.405	C6	C9	H11	109.405
C6	C9	C12	112.139	H7	C6	H8	107.711
H7	C6	C9	109.566	H8	C6	C9	109.566
C9	C12	H13	109.091	C9	C12	H14	109.092
C9	C12	C15	111.750	H10	C9	H11	107.333
H10	C9	C12	109.220	H11	C9	C12	109.220
C12	C15	H16	110.458	C12	C15	H17	110.458
C12	C15	H18	111.217	H13	C12	H14	107.234
H13	C12	C15	109.781	H14	C12	C15	109.781
H16	C15	H17	108.120	H16	C15	H18	108.244
H17	C15	H18	108.244

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)

Number	Element	Mulliken
1	S	-0.071
2	H	0.129
3	C	-0.579
4	H	0.237
5	H	0.237
6	C	-0.431
7	H	0.226
8	H	0.226
9	C	-0.396
10	H	0.206
11	H	0.206
12	C	-0.423
13	H	0.209
14	H	0.209
15	C	-0.600
16	H	0.204
17	H	0.204
18	H	0.207

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

	x	y	z	Total
	1.165	1.411	0.000	1.829
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.979	-4.783	0.000
y	-4.783	-46.706	-0.000
z	0.000	-0.000	-48.243

Traceless
	x	y	z
x	-1.504	-4.783	0.000
y	-4.783	1.905	-0.000
z	0.000	-0.000	-0.400

Polar
3z²-r²	-0.801
x²-y²	-2.273
xy	-4.783
xz	0.000
yz	-0.000

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

	x	y	z
x	12.859	0.017	0.000
y	0.017	8.820	0.000
z	0.000	0.000	7.869

<r²> (average value of r²) Å²

<r²>	410.195
(<r²>)^1/2	20.253

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

using model chemistry: B1B95/3-21G*

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: B1B95/3-21G*

States and conformations

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