CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-595.520328
Energy at 298.15K	-595.533144
HF Energy	-595.260789
Nuclear repulsion energy	313.419850

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3012	27.82
2	A'	3161	3000	23.54
3	A'	3148	2988	60.52
4	A'	3098	2940	22.89
5	A'	3088	2931	10.09
6	A'	3087	2930	24.08
7	A'	3080	2923	25.30
8	A'	1558	1479	4.41
9	A'	1554	1475	3.71
10	A'	1551	1472	12.40
11	A'	1540	1461	2.24
12	A'	1466	1391	2.95
13	A'	1459	1385	1.52
14	A'	1341	1273	26.27
15	A'	1334	1267	16.85
16	A'	1216	1154	6.59
17	A'	1126	1069	22.03
18	A'	1079	1024	0.42
19	A'	1017	965	3.02
20	A'	917	870	0.92
21	A'	710	674	0.82
22	A'	627	596	2.20
23	A'	473	449	1.46
24	A'	376	357	0.11
25	A'	295	280	0.93
26	A'	259	246	0.12
27	A'	164	156	0.23
28	A"	3173	3012	14.93
29	A"	3171	3010	28.87
30	A"	3146	2986	6.01
31	A"	3140	2981	1.14
32	A"	3075	2919	15.61
33	A"	1545	1466	1.85
34	A"	1542	1464	6.47
35	A"	1534	1456	0.49
36	A"	1447	1373	6.26
37	A"	1370	1300	0.79
38	A"	1304	1237	0.10
39	A"	1155	1097	1.09
40	A"	1079	1024	0.17
41	A"	979	929	0.07
42	A"	954	906	1.23
43	A"	816	774	3.79
44	A"	327	310	1.53
45	A"	254	241	0.04
46	A"	240	228	0.02
47	A"	71	68	1.40
48	A"	37	35	0.72

Unscaled Zero Point Vibrational Energy (zpe) 36127.3 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 34292.0 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 B2PLYP/6-31G*

A	B	C
0.15621	0.05156	0.05030

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.711	0.825	0.000
C2	1.470	-0.073	0.000
C3	-1.435	-1.090	1.257
C4	-1.435	-1.090	-1.257
S5	-0.016	0.969	0.000
C6	-1.435	-0.206	0.000
H7	3.611	0.211	0.000
H8	-2.344	0.396	0.000
H9	-1.468	-0.467	2.150
H10	-1.468	-0.467	-2.150
H11	2.715	1.456	0.877
H12	2.715	1.456	-0.877
H13	1.484	-0.693	-0.902
H14	1.484	-0.693	0.902
H15	-2.314	-1.737	1.241
H16	-2.314	-1.737	-1.241
H17	-0.547	-1.715	1.290
H18	-0.547	-1.715	-1.290

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5318	4.7365	4.7365	2.7309	4.2720	1.0905	5.0728	4.8736	4.8736	1.0800	1.0800	2.1501	2.1501	5.7750	5.7750	4.3275	4.3275
C2	1.5318		3.3245	3.3245	1.8152	2.9080	2.1600	3.8425	3.6617	3.6617	2.1580	2.1580	1.0948	1.0948	4.3158	4.3158	2.9028	2.9028
C3	4.7365	3.3245		2.5130	2.7985	1.5364	5.3605	2.1476	1.0897	3.4633	4.8838	5.3159	3.6525	2.9675	1.0912	2.7257	1.0862	2.7682
C4	4.7365	3.3245	2.5130		2.7985	1.5364	5.3605	2.1476	3.4633	1.0897	5.3159	4.8838	2.9675	3.6525	2.7257	1.0912	2.7682	1.0862
S5	2.7309	1.8152	2.7985	2.7985		1.8420	3.7062	2.3971	2.9653	2.9653	2.9101	2.9101	2.4142	2.4142	3.7604	3.7604	3.0245	3.0245
C6	4.2720	2.9080	1.5364	1.5364	1.8420		5.0634	1.0899	2.1663	2.1663	4.5559	4.5559	3.0941	3.0941	2.1579	2.1579	2.1746	2.1746
H7	1.0905	2.1600	5.3605	5.3605	3.7062	5.0634		5.9580	5.5567	5.5567	1.7671	1.7671	2.4807	2.4807	6.3592	6.3592	4.7602	4.7602
H8	5.0728	3.8425	2.1476	2.1476	2.3971	1.0899	5.9580		2.4771	2.4771	5.2430	5.2430	4.0809	4.0809	2.4676	2.4676	3.0572	3.0572
H9	4.8736	3.6617	1.0897	3.4633	2.9653	2.1663	5.5567	2.4771		4.3003	4.7767	5.5099	4.2522	3.2127	1.7758	3.7188	1.7728	3.7732
H10	4.8736	3.6617	3.4633	1.0897	2.9653	2.1663	5.5567	2.4771	4.3003		5.5099	4.7767	3.2127	4.2522	3.7188	1.7758	3.7732	1.7728
H11	1.0800	2.1580	4.8838	5.3159	2.9101	4.5559	1.7671	5.2430	4.7767	5.5099		1.7539	3.0492	2.4764	5.9681	6.3223	4.5677	5.0387
H12	1.0800	2.1580	5.3159	4.8838	2.9101	4.5559	1.7671	5.2430	5.5099	4.7767	1.7539		2.4764	3.0492	6.3223	5.9681	5.0387	4.5677
H13	2.1501	1.0948	3.6525	2.9675	2.4142	3.0941	2.4807	4.0809	4.2522	3.2127	3.0492	2.4764		1.8045	4.4844	3.9535	3.1584	2.3065
H14	2.1501	1.0948	2.9675	3.6525	2.4142	3.0941	2.4807	4.0809	3.2127	4.2522	2.4764	3.0492	1.8045		3.9535	4.4844	2.3065	3.1584
H15	5.7750	4.3158	1.0912	2.7257	3.7604	2.1579	6.3592	2.4676	1.7758	3.7188	5.9681	6.3223	4.4844	3.9535		2.4825	1.7677	3.0870
H16	5.7750	4.3158	2.7257	1.0912	3.7604	2.1579	6.3592	2.4676	3.7188	1.7758	6.3223	5.9681	3.9535	4.4844	2.4825		3.0870	1.7677
H17	4.3275	2.9028	1.0862	2.7682	3.0245	2.1746	4.7602	3.0572	1.7728	3.7732	4.5677	5.0387	3.1584	2.3065	1.7677	3.0870		2.5798
H18	4.3275	2.9028	2.7682	1.0862	3.0245	2.1746	4.7602	3.0572	3.7732	1.7728	5.0387	4.5677	2.3065	3.1584	3.0870	1.7677	2.5798

picture of Propane, 2-(ethylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S5	109.063	C1	C2	H13	108.751
C1	C2	H14	108.751	C2	C1	H7	109.768
C2	C1	H11	110.231	C2	C1	H12	110.231
C2	S5	C6	105.333	C3	C6	C4	109.733
C3	C6	S5	111.537	C3	C6	H8	108.519
C4	C6	S5	111.537	C4	C6	H8	108.519
S5	C2	H13	109.621	S5	C2	H14	109.621
S5	C6	H8	106.865	C6	C3	H9	109.991
C6	C3	H15	109.248	C6	C3	H17	110.854
C6	C4	H10	109.991	C6	C4	H16	109.248
C6	C4	H18	110.854	H7	C1	H11	109.000
H7	C1	H12	109.000	H9	C3	H15	109.031
H9	C3	H17	109.127	H10	C4	H16	109.031
H10	C4	H18	109.127	H11	C1	H12	108.579
H13	C2	H14	110.999	H15	C3	H17	108.553
H16	C4	H18	108.553

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.474
2	C	-0.427
3	C	-0.454
4	C	-0.454
5	S	0.089
6	C	-0.273
7	H	0.159
8	H	0.180
9	H	0.172
10	H	0.172
11	H	0.171
12	H	0.171
13	H	0.176
14	H	0.176
15	H	0.154
16	H	0.154
17	H	0.154
18	H	0.154

Electric dipole moments

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	12.205	1.179	0.000
y	1.179	9.909	0.000
z	0.000	0.000	8.987

<r²> (average value of r²) Å²

<r²>	266.867
(<r²>)^1/2	16.336

All results from a given calculation for C₅H₁₂S (Propane, 2-(ethylthio)-)

using model chemistry: B2PLYP/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 (Propane, 2-(ethylthio)-)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂S (Propane, 2-(ethylthio)-)