CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-589.207968
Energy at 298.15K	-589.220379
Nuclear repulsion energy	310.642387

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3483	3108	3.61
2	A	3475	3102	1.47
3	A	3472	3098	4.14
4	A	3353	2992	2.51
5	A	3311	2955	5.90
6	A	3309	2953	3.00
7	A	3306	2950	1.25
8	A	1697	1515	3.53
9	A	1695	1512	0.18
10	A	1688	1506	7.17
11	A	1676	1496	2.54
12	A	1580	1410	0.80
13	A	1577	1407	0.09
14	A	1441	1286	4.52
15	A	1432	1278	41.50
16	A	1284	1146	7.01
17	A	1188	1060	14.57
18	A	1143	1020	2.30
19	A	1088	971	1.43
20	A	972	867	0.84
21	A	807	720	1.78
22	A	709	633	0.11
23	A	496	443	1.95
24	A	375	335	0.05
25	A	301	269	0.42
26	A	227	202	0.03
27	A	179	160	0.02
28	A	3481	3106	0.35
29	A	3480	3106	3.29
30	A	3470	3097	0.40
31	A	3415	3048	6.89
32	A	3307	2951	2.77
33	A	1690	1508	0.31
34	A	1686	1504	3.41
35	A	1680	1499	0.07
36	A	1563	1395	0.62
37	A	1466	1308	4.79
38	A	1383	1234	0.16
39	A	1204	1074	5.46
40	A	1136	1014	0.69
41	A	1038	926	0.04
42	A	1016	907	1.69
43	A	854	762	2.98
44	A	321	287	0.75
45	A	225	201	0.09
46	A	214	191	0.00
47	A	76	68	0.55
48	A	43	38	0.08

Unscaled Zero Point Vibrational Energy (zpe) 39004.7 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 34807.8 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/STO-3G

A	B	C
0.14937	0.05108	0.05013

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.696	0.898	0.000
C2	1.436	-0.016	0.000
C3	-1.383	-1.168	1.287
C4	-1.383	-1.168	-1.287
S5	-0.077	1.026	0.000
C6	-1.383	-0.279	0.000
H7	3.611	0.285	0.000
H8	-2.325	0.301	0.000
H9	-1.413	-0.543	2.192
H10	-1.413	-0.543	-2.192
H11	2.713	1.543	0.892
H12	2.713	1.543	-0.892
H13	1.468	-0.670	-0.890
H14	1.468	-0.670	0.890
H15	-2.265	-1.828	1.290
H16	-2.265	-1.828	-1.290
H17	-0.485	-1.803	1.332
H18	-0.485	-1.803	-1.332

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5566	4.7500	4.7500	2.7758	4.2452	1.1012	5.0564	4.8749	4.8749	1.1010	1.1010	2.1817	2.1817	5.8057	5.8057	4.3806	4.3806
C2	1.5566		3.3059	3.3059	1.8366	2.8309	2.1960	3.7742	3.6330	3.6330	2.2035	2.2035	1.1049	1.1049	4.3179	4.3179	2.9425	2.9425
C3	4.7500	3.3059		2.5737	2.8592	1.5642	5.3579	2.1689	1.1008	3.5349	4.9272	5.3730	3.6208	2.9205	1.1016	2.8023	1.1003	2.8399
C4	4.7500	3.3059	2.5737		2.8592	1.5642	5.3579	2.1689	3.5349	1.1008	5.3730	4.9272	2.9205	3.6208	2.8023	1.1016	2.8399	1.1003
S5	2.7758	1.8366	2.8592	2.8592		1.8460	3.7615	2.3620	3.0085	3.0085	2.9738	2.9738	2.4600	2.4600	3.8203	3.8203	3.1532	3.1532
C6	4.2452	2.8309	1.5642	1.5642	1.8460		5.0256	1.1068	2.2082	2.2082	4.5701	4.5701	3.0113	3.0113	2.2002	2.2002	2.2140	2.2140
H7	1.1012	2.1960	5.3579	5.3579	3.7615	5.0256		5.9361	5.5436	5.5436	1.7847	1.7847	2.5099	2.5099	6.3764	6.3764	4.7869	4.7869
H8	5.0564	3.7742	2.1689	2.1689	2.3620	1.1068	5.9361		2.5201	2.5201	5.2643	5.2643	4.0147	4.0147	2.4901	2.4901	3.0964	3.0964
H9	4.8749	3.6330	1.1008	3.5349	3.0085	2.2082	5.5436	2.5201		4.3844	4.8020	5.5571	4.2203	3.1635	1.7864	3.8082	1.7859	3.8557
H10	4.8749	3.6330	3.5349	1.1008	3.0085	2.2082	5.5436	2.5201	4.3844		5.5571	4.8020	3.1635	4.2203	3.8082	1.7864	3.8557	1.7859
H11	1.1010	2.2035	4.9272	5.3730	2.9738	4.5701	1.7847	5.2643	4.8020	5.5571		1.7842	3.1020	2.5391	6.0246	6.3952	4.6491	5.1348
H12	1.1010	2.2035	5.3730	4.9272	2.9738	4.5701	1.7847	5.2643	5.5571	4.8020	1.7842		2.5391	3.1020	6.3952	6.0246	5.1348	4.6491
H13	2.1817	1.1049	3.6208	2.9205	2.4600	3.0113	2.5099	4.0147	4.2203	3.1635	3.1020	2.5391		1.7798	4.4748	3.9284	3.1673	2.3004
H14	2.1817	1.1049	2.9205	3.6208	2.4600	3.0113	2.5099	4.0147	3.1635	4.2203	2.5391	3.1020	1.7798		3.9284	4.4748	2.3004	3.1673
H15	5.8057	4.3179	1.1016	2.8023	3.8203	2.2002	6.3764	2.4901	1.7864	3.8082	6.0246	6.3952	4.4748	3.9284		2.5798	1.7806	3.1688
H16	5.8057	4.3179	2.8023	1.1016	3.8203	2.2002	6.3764	2.4901	3.8082	1.7864	6.3952	6.0246	3.9284	4.4748	2.5798		3.1688	1.7806
H17	4.3806	2.9425	1.1003	2.8399	3.1532	2.2140	4.7869	3.0964	1.7859	3.8557	4.6491	5.1348	3.1673	2.3004	1.7806	3.1688		2.6633
H18	4.3806	2.9425	2.8399	1.1003	3.1532	2.2140	4.7869	3.0964	3.8557	1.7859	5.1348	4.6491	2.3004	3.1673	3.1688	1.7806	2.6633

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	109.505	C1	C2	H13	108.930
C1	C2	H14	108.930	C2	C1	H7	110.248
C2	C1	H11	110.852	C2	C1	H12	110.852
C2	S5	C6	100.477	C3	C6	C4	110.710
C3	C6	S5	113.692	C3	C6	H8	107.349
C4	C6	S5	113.692	C4	C6	H8	107.349
S5	C2	H13	111.055	S5	C2	H14	111.055
S5	C6	H8	103.387	C6	C3	H9	110.710
C6	C3	H15	110.035	C6	C3	H17	111.192
C6	C4	H10	110.710	C6	C4	H16	110.035
C6	C4	H18	111.192	H7	C1	H11	108.274
H7	C1	H12	108.274	H9	C3	H15	108.417
H9	C3	H17	108.459	H10	C4	H16	108.417
H10	C4	H18	108.459	H11	C1	H12	108.250
H13	C2	H14	107.302	H15	C3	H17	107.935
H16	C4	H18	107.935

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.219
2	C	-0.214
3	C	-0.221
4	C	-0.221
5	S	0.133
6	C	-0.126
7	H	0.074
8	H	0.072
9	H	0.074
10	H	0.074
11	H	0.075
12	H	0.075
13	H	0.069
14	H	0.069
15	H	0.072
16	H	0.072
17	H	0.070
18	H	0.070

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

	x	y	z	Total
	0.064	-0.815	0.000	0.818
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.530	0.155	0.000
y	0.155	-44.332	0.000
z	0.000	0.000	-43.772

Traceless
	x	y	z
x	2.521	0.155	0.000
y	0.155	-1.680	0.000
z	0.000	0.000	-0.841

Polar
3z²-r²	-1.682
x²-y²	2.801
xy	0.155
xz	0.000
yz	0.000

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

	x	y	z
x	6.804	0.641	0.000
y	0.641	5.083	0.000
z	0.000	0.000	4.293

<r²> (average value of r²) Å²

<r²>	267.329
(<r²>)^1/2	16.350

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

using model chemistry: B3LYP/STO-3G

States and conformations

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

using model chemistry: B3LYP/STO-3G

States and conformations

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