CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G*

	hartrees
Energy at 0K	-595.969198
Energy at 298.15K
HF Energy	-595.969198
Nuclear repulsion energy	316.302277

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 TPSSh/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	2995	58.22
2	A'	3113	2986	86.16
3	A'	3107	2981	0.95
4	A'	3060	2936	30.39
5	A'	3045	2921	15.72
6	A'	3035	2912	30.70
7	A'	2713	2603	27.62
8	A'	1554	1491	9.35
9	A'	1546	1484	7.59
10	A'	1525	1463	0.04
11	A'	1511	1450	4.84
12	A'	1461	1402	5.59
13	A'	1428	1370	3.80
14	A'	1331	1277	24.45
15	A'	1288	1235	10.99
16	A'	1235	1185	15.41
17	A'	1062	1019	0.25
18	A'	965	926	0.89
19	A'	938	900	0.69
20	A'	881	845	6.16
21	A'	764	733	4.69
22	A'	693	665	0.37
23	A'	438	420	2.16
24	A'	375	360	0.33
25	A'	303	291	0.36
26	A'	247	237	0.02
27	A'	192	184	1.66
28	A"	3119	2992	14.45
29	A"	3114	2988	40.04
30	A"	3107	2981	18.18
31	A"	3105	2979	6.52
32	A"	3039	2916	39.22
33	A"	1545	1482	4.56
34	A"	1523	1462	0.05
35	A"	1520	1458	0.14
36	A"	1433	1375	5.93
37	A"	1318	1264	0.85
38	A"	1163	1116	2.86
39	A"	1059	1016	1.02
40	A"	966	927	0.00
41	A"	947	908	0.08
42	A"	886	850	1.84
43	A"	393	377	0.01
44	A"	318	306	0.11
45	A"	265	254	0.02
46	A"	213	204	0.04
47	A"	123	118	2.12
48	A"	98i	94i	21.86

Unscaled Zero Point Vibrational Energy (zpe) 34994.3 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 33573.5 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 TPSSh/6-31G*

A	B	C
0.14378	0.05656	0.05617

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

Geometric Data calculated at TPSSh/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.669	0.428	0.000
C2	1.182	1.883	0.000
H3	2.278	1.899	0.000
S4	-1.660	-1.168	0.000
H5	-2.927	-0.714	0.000
C6	-0.873	0.501	0.000
C7	1.182	-0.291	1.262
C8	1.182	-0.291	-1.262
H9	-1.209	1.045	0.890
H10	-1.209	1.045	-0.890
H11	2.278	-0.279	1.286
H12	2.278	-0.279	-1.286
H13	0.853	-1.336	1.291
H14	0.853	-1.336	-1.291
H15	0.817	0.202	2.171
H16	0.817	0.202	-2.171
H17	0.837	2.427	-0.888
H18	0.837	2.427	0.888

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5428	2.1803	2.8232	3.7731	1.5436	1.5400	1.5400	2.1680	2.1680	2.1778	2.1778	2.1938	2.1938	2.1879	2.1879	2.1939	2.1939
C2	1.5428		1.0966	4.1692	4.8606	2.4758	2.5138	2.5138	2.6852	2.6852	2.7446	2.7446	3.4840	3.4840	2.7700	2.7700	1.0973	1.0973
H3	2.1803	1.0966		4.9914	5.8243	3.4470	2.7554	2.7554	3.6990	3.6990	2.5299	2.5299	3.7636	3.7636	3.1192	3.1192	1.7736	1.7736
S4	2.8232	4.1692	4.9914		1.3463	1.8455	3.2302	3.2302	2.4272	2.4272	4.2367	4.2367	2.8303	2.8303	3.5672	3.5672	4.4658	4.4658
H5	3.7731	4.8606	5.8243	1.3463		2.3869	4.3189	4.3189	2.6145	2.6145	5.3793	5.3793	4.0430	4.0430	4.4239	4.4239	4.9817	4.9817
C6	1.5436	2.4758	3.4470	1.8455	2.3869		2.5378	2.5378	1.0956	1.0956	3.4916	3.4916	2.8324	2.8324	2.7675	2.7675	2.7236	2.7236
C7	1.5400	2.5138	2.7554	3.2302	4.3189	2.5378		2.5233	2.7640	3.4828	1.0969	2.7734	1.0957	2.7779	1.0970	3.4872	3.4828	2.7654
C8	1.5400	2.5138	2.7554	3.2302	4.3189	2.5378	2.5233		3.4828	2.7640	2.7734	1.0969	2.7779	1.0957	3.4872	1.0970	2.7654	3.4828
H9	2.1680	2.6852	3.6990	2.4272	2.6145	1.0956	2.7640	3.4828		1.7795	3.7514	4.3184	3.1755	3.8313	2.5412	3.7663	3.0424	2.4688
H10	2.1680	2.6852	3.6990	2.4272	2.6145	1.0956	3.4828	2.7640	1.7795		4.3184	3.7514	3.8313	3.1755	3.7663	2.5412	2.4688	3.0424
H11	2.1778	2.7446	2.5299	4.2367	5.3793	3.4916	1.0969	2.7734	3.7514	4.3184		2.5715	1.7739	3.1285	1.7751	3.7838	3.7591	3.0923
H12	2.1778	2.7446	2.5299	4.2367	5.3793	3.4916	2.7734	1.0969	4.3184	3.7514	2.5715		3.1285	1.7739	3.7838	1.7751	3.0923	3.7591
H13	2.1938	3.4840	3.7636	2.8303	4.0430	2.8324	1.0957	2.7779	3.1755	3.8313	1.7739	3.1285		2.5824	1.7724	3.7888	4.3487	3.7846
H14	2.1938	3.4840	3.7636	2.8303	4.0430	2.8324	2.7779	1.0957	3.8313	3.1755	3.1285	1.7739	2.5824		3.7888	1.7724	3.7846	4.3487
H15	2.1879	2.7700	3.1192	3.5672	4.4239	2.7675	1.0970	3.4872	2.5412	3.7663	1.7751	3.7838	1.7724	3.7888		4.3424	3.7830	2.5685
H16	2.1879	2.7700	3.1192	3.5672	4.4239	2.7675	3.4872	1.0970	3.7663	2.5412	3.7838	1.7751	3.7888	1.7724	4.3424		2.5685	3.7830
H17	2.1939	1.0973	1.7736	4.4658	4.9817	2.7236	3.4828	2.7654	3.0424	2.4688	3.7591	3.0923	4.3487	3.7846	3.7830	2.5685		1.7764
H18	2.1939	1.0973	1.7736	4.4658	4.9817	2.7236	2.7654	3.4828	2.4688	3.0424	3.0923	3.7591	3.7846	4.3487	2.5685	3.7830	1.7764

picture of 1-Propanethiol, 2,2-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	110.248	C1	C2	H17	111.288
C1	C2	H18	111.288	C1	C6	S4	112.515
C1	C6	H9	109.291	C1	C6	H10	109.291
C1	C7	H11	110.227	C1	C7	H13	111.570
C1	C7	H15	111.019	C1	C8	H12	110.227
C1	C8	H14	111.570	C1	C8	H16	111.019
C2	C1	C6	106.675	C2	C1	C7	109.262
C2	C1	C8	109.262	H3	C2	H17	107.896
H3	C2	H18	107.896	S4	C6	H9	108.527
S4	C6	H10	108.527	H5	S4	C6	95.525
C6	C1	C7	110.771	C6	C1	C8	110.771
C7	C1	C8	110.023	H9	C6	H10	108.612
H11	C7	H13	108.009	H11	C7	H15	108.020
H12	C8	H14	108.009	H12	C8	H16	108.020
H13	C7	H15	107.864	H14	C8	H16	107.864
H17	C2	H18	108.090

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.039
2	C	-0.473
3	H	0.161
4	S	-0.103
5	H	0.098
6	C	-0.432
7	C	-0.472
8	C	-0.472
9	H	0.185
10	H	0.185
11	H	0.154
12	H	0.154
13	H	0.178
14	H	0.178
15	H	0.155
16	H	0.155
17	H	0.155
18	H	0.155

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

	x	y	z	Total
	0.164	1.741	0.000	1.748
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	11.400	1.139	0.000
y	1.139	10.458	0.000
z	0.000	0.000	9.170

<r²> (average value of r²) Å²

<r²>	244.758
(<r²>)^1/2	15.645

All results from a given calculation for C₅H₁₂S (1-Propanethiol, 2,2-dimethyl-)

using model chemistry: TPSSh/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H12S (1-Propanethiol, 2,2-dimethyl-)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂S (1-Propanethiol, 2,2-dimethyl-)