CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-595.930045
Energy at 298.15K	-595.942903
Nuclear repulsion energy	287.360535

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	2993	36.24
2	A'	3087	2938	36.43
3	A'	3062	2914	43.33
4	A'	3060	2913	33.16
5	A'	3053	2906	21.55
6	A'	3040	2894	9.53
7	A'	2736	2604	13.41
8	A'	1517	1444	10.88
9	A'	1509	1436	0.65
10	A'	1498	1426	2.83
11	A'	1497	1425	0.44
12	A'	1492	1420	0.63
13	A'	1426	1357	6.06
14	A'	1418	1350	0.22
15	A'	1384	1317	10.67
16	A'	1317	1253	13.38
17	A'	1254	1194	14.03
18	A'	1151	1095	4.47
19	A'	1092	1039	0.22
20	A'	1081	1029	1.03
21	A'	1046	996	0.47
22	A'	921	877	0.69
23	A'	879	836	2.36
24	A'	759	723	3.21
25	A'	441	420	1.49
26	A'	350	333	0.35
27	A'	249	237	1.31
28	A'	117	112	1.24
29	A"	3147	2996	24.42
30	A"	3138	2987	50.24
31	A"	3110	2960	32.75
32	A"	3095	2946	7.77
33	A"	3073	2925	1.56
34	A"	1509	1437	9.87
35	A"	1338	1274	0.07
36	A"	1338	1273	1.03
37	A"	1292	1229	0.27
38	A"	1226	1167	0.28
39	A"	1092	1039	2.35
40	A"	971	924	0.04
41	A"	848	807	1.76
42	A"	765	728	0.13
43	A"	738	703	4.40
44	A"	251	239	0.01
45	A"	178	170	16.37
46	A"	148	140	2.69
47	A"	99	94	2.78
48	A"	67	63	2.11

Unscaled Zero Point Vibrational Energy (zpe) 35501.2 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 33790.0 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 mPW1PW91/6-31+G**

A	B	C
0.47931	0.02670	0.02590

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.412	1.669	0.000
H2	-3.650	1.146	0.000
C3	-1.498	0.083	0.000
H4	-1.776	-0.492	0.887
H5	-1.776	-0.492	-0.887
C6	0.000	0.358	0.000
H7	0.258	0.961	-0.879
H8	0.258	0.961	0.879
C9	0.826	-0.927	0.000
H10	0.562	-1.531	0.878
H11	0.562	-1.531	-0.878
C12	2.331	-0.673	0.000
H13	2.595	-0.069	0.877
H14	2.595	-0.069	-0.877
C15	3.153	-1.957	0.000
H16	2.935	-2.567	0.883
H17	2.935	-2.567	-0.883
H18	4.226	-1.746	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		1.3436	1.8308	2.4208	2.4208	2.7455	2.8988	2.8988	4.1500	4.4558	4.4558	5.2901	5.3721	5.3721	6.6423	6.8784	6.8784	7.4646
H2	1.3436		2.4011	2.6426	2.6426	3.7345	4.0100	4.0100	4.9330	5.0676	5.0676	6.2522	6.4225	6.4225	7.4779	7.6115	7.6115	8.3902
C3	1.8308	2.4011		1.0931	1.0931	1.5228	2.1507	2.1507	2.5334	2.7598	2.7598	3.9029	4.1883	4.1883	5.0785	5.2391	5.2391	6.0084
H4	2.4208	2.6426	1.0931		1.7743	2.1598	3.0606	2.4997	2.7835	2.5586	3.1083	4.2063	4.3919	4.7328	5.2186	5.1481	5.4439	6.1955
H5	2.4208	2.6426	1.0931	1.7743		2.1598	2.4997	3.0606	2.7835	3.1083	2.5586	4.2063	4.7328	4.3919	5.2186	5.4439	5.1481	6.1955
C6	2.7455	3.7345	1.5228	2.1598	2.1598		1.0965	1.0965	1.5271	2.1574	2.1574	2.5490	2.7720	2.7720	3.9116	4.2363	4.2363	4.7202
H7	2.8988	4.0100	2.1507	3.0606	2.4997	1.0965		1.7578	2.1581	3.0640	2.5104	2.7823	3.0989	2.5538	4.2034	4.7658	4.4282	4.8826
H8	2.8988	4.0100	2.1507	2.4997	3.0606	1.0965	1.7578		2.1581	2.5104	3.0640	2.7823	2.5538	3.0989	4.2034	4.4282	4.7658	4.8826
C9	4.1500	4.9330	2.5334	2.7835	2.7835	1.5271	2.1581	2.1581		1.0981	1.0981	1.5266	2.1529	2.1529	2.5451	2.8138	2.8138	3.4971
H10	4.4558	5.0676	2.7598	2.5586	3.1083	2.1574	3.0640	2.5104	1.0981		1.7557	2.1538	2.5049	3.0582	2.7691	2.5896	3.1315	3.7740
H11	4.4558	5.0676	2.7598	3.1083	2.5586	2.1574	2.5104	3.0640	1.0981	1.7557		2.1538	3.0582	2.5049	2.7691	3.1315	2.5896	3.7740
C12	5.2901	6.2522	3.9029	4.2063	4.2063	2.5490	2.7823	2.7823	1.5266	2.1538	2.1538		1.0970	1.0970	1.5245	2.1746	2.1746	2.1769
H13	5.3721	6.4225	4.1883	4.3919	4.7328	2.7720	3.0989	2.5538	2.1529	2.5049	3.0582	1.0970		1.7530	2.1556	2.5210	3.0742	2.4979
H14	5.3721	6.4225	4.1883	4.7328	4.3919	2.7720	2.5538	3.0989	2.1529	3.0582	2.5049	1.0970	1.7530		2.1556	3.0742	2.5210	2.4979
C15	6.6423	7.4779	5.0785	5.2186	5.2186	3.9116	4.2034	4.2034	2.5451	2.7691	2.7691	1.5245	2.1556	2.1556		1.0946	1.0946	1.0934
H16	6.8784	7.6115	5.2391	5.1481	5.4439	4.2363	4.7658	4.4282	2.8138	2.5896	3.1315	2.1746	2.5210	3.0742	1.0946		1.7659	1.7661
H17	6.8784	7.6115	5.2391	5.4439	5.1481	4.2363	4.4282	4.7658	2.8138	3.1315	2.5896	2.1746	3.0742	2.5210	1.0946	1.7659		1.7661
H18	7.4646	8.3902	6.0084	6.1955	6.1955	4.7202	4.8826	4.8826	3.4971	3.7740	3.7740	2.1769	2.4979	2.4979	1.0934	1.7661	1.7661

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	109.154	S1	C3	H5	109.154
S1	C3	C6	109.560	H2	S1	C3	97.098
C3	C6	H7	109.303	C3	C6	H8	109.303
C3	C6	C9	112.330	H4	C3	H5	108.497
H4	C3	C6	110.224	H5	C3	C6	110.224
C6	C9	H10	109.443	C6	C9	H11	109.443
C6	C9	C12	113.174	H7	C6	H8	106.549
H7	C6	C9	109.593	H8	C6	C9	109.593
C9	C12	H13	109.189	C9	C12	H14	109.189
C9	C12	C15	113.056	H10	C9	H11	106.145
H10	C9	C12	109.197	H11	C9	C12	109.197
C12	C15	H16	111.192	C12	C15	H17	111.192
C12	C15	H18	111.452	H13	C12	H14	106.069
H13	C12	C15	109.549	H14	C12	C15	109.549
H16	C15	H17	107.534	H16	C15	H18	107.639
H17	C15	H18	107.639

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	S	-0.137
2	H	0.070
3	C	-0.518
4	H	0.199
5	H	0.199
6	C	-0.213
7	H	0.179
8	H	0.179
9	C	-0.288
10	H	0.161
11	H	0.161
12	C	-0.157
13	H	0.164
14	H	0.164
15	C	-0.663
16	H	0.165
17	H	0.165
18	H	0.169

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

	x	y	z	Total
	0.330	-1.822	0.000	1.852
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.077	3.760	0.000
y	3.760	-52.387	0.000
z	0.000	0.000	-48.728

Traceless
	x	y	z
x	5.480	3.760	0.000
y	3.760	-5.484	0.000
z	0.000	0.000	0.004

Polar
3z²-r²	0.008
x²-y²	7.310
xy	3.760
xz	0.000
yz	0.000

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>	410.847
(<r²>)^1/2	20.269

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

using model chemistry: mPW1PW91/6-31+G**

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: mPW1PW91/6-31+G**

States and conformations

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