CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-45.548706
Energy at 298.15K	-45.561249
Nuclear repulsion energy	136.920735

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3039	66.61
2	A	3118	3019	54.78
3	A	3111	3012	119.17
4	A	3070	2973	1.48
5	A	3064	2968	35.68
6	A	3036	2940	52.79
7	A	3030	2934	60.51
8	A	1519	1471	8.23
9	A	1516	1468	8.68
10	A	1509	1462	17.62
11	A	1495	1448	1.61
12	A	1433	1387	8.78
13	A	1429	1384	6.34
14	A	1296	1255	29.26
15	A	1284	1244	24.90
16	A	1187	1150	15.21
17	A	1100	1065	37.58
18	A	1060	1027	1.98
19	A	1000	968	8.68
20	A	893	865	2.76
21	A	644	624	3.91
22	A	573	555	5.34
23	A	449	434	2.49
24	A	359	348	0.38
25	A	278	269	1.46
26	A	246	238	0.12
27	A	148	144	0.39
28	A	3148	3049	85.31
29	A	3132	3033	42.69
30	A	3120	3022	0.41
31	A	3100	3002	1.24
32	A	3026	2930	29.95
33	A	1504	1457	0.23
34	A	1502	1455	12.23
35	A	1497	1450	1.02
36	A	1417	1372	12.53
37	A	1336	1294	1.18
38	A	1263	1223	0.61
39	A	1139	1103	2.75
40	A	1037	1004	0.03
41	A	962	932	0.39
42	A	939	909	2.83
43	A	802	776	9.60
44	A	307	297	1.11
45	A	235	227	0.04
46	A	223	216	0.05
47	A	67	65	1.54
48	A	45	44	1.13

Unscaled Zero Point Vibrational Energy (zpe) 35392.2 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 34273.8 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/CEP-31G

A	B	C
0.14853	0.04857	0.04772

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.801	0.918	0.000
C2	1.519	0.045	0.000
C3	-1.519	-0.894	1.289
C4	-1.519	-0.894	-1.289
S5	0.000	1.208	0.000
C6	-1.480	-0.030	0.000
H7	3.699	0.272	0.000
H8	-2.334	0.669	0.000
H9	-1.498	-0.263	2.193
H10	-1.498	-0.263	-2.193
H11	2.841	1.563	0.894
H12	2.841	1.563	-0.894
H13	1.477	-0.591	-0.899
H14	1.477	-0.591	0.899
H15	-2.444	-1.502	1.307
H16	-2.444	-1.502	-1.307
H17	-0.663	-1.591	1.331
H18	-0.663	-1.591	-1.331

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5509	4.8591	4.8591	2.8163	4.3848	1.1056	5.1414	4.9684	4.9684	1.1033	1.1033	2.1995	2.1995	5.9225	5.9225	4.4792	4.4792
C2	1.5509		3.4314	3.4314	1.9129	2.9997	2.1918	3.9031	3.7421	3.7421	2.2024	2.2024	1.1019	1.1019	4.4505	4.4505	3.0345	3.0345
C3	4.8591	3.4314		2.5789	2.8970	1.5528	5.5000	2.1842	1.1021	3.5390	5.0204	5.4602	3.7220	3.0363	1.1069	2.8227	1.1043	2.8435
C4	4.8591	3.4314	2.5789		2.8970	1.5528	5.5000	2.1842	3.5390	1.1021	5.4602	5.0204	3.0363	3.7220	2.8227	1.1069	2.8435	1.1043
S5	2.8163	1.9129	2.8970	2.8970		1.9299	3.8155	2.3958	3.0362	3.0362	2.9990	2.9990	2.4952	2.4952	3.8769	3.8769	3.1695	3.1695
C6	4.3848	2.9997	1.5528	1.5528	1.9299		5.1876	1.1038	2.2052	2.2052	4.6911	4.6911	3.1406	3.1406	2.1921	2.1921	2.2078	2.2078
H7	1.1056	2.1918	5.5000	5.5000	3.8155	5.1876		6.0461	5.6657	5.6657	1.7895	1.7895	2.5477	2.5477	6.5262	6.5262	4.9261	4.9261
H8	5.1414	3.9031	2.1842	2.1842	2.3958	1.1038	6.0461		2.5253	2.5253	5.3271	5.3271	4.1131	4.1131	2.5367	2.5367	3.1097	3.1097
H9	4.9684	3.7421	1.1021	3.5390	3.0362	2.2052	5.6657	2.5253		4.3856	4.8834	5.6291	4.3024	3.2603	1.7928	3.8314	1.7891	3.8570
H10	4.9684	3.7421	3.5390	1.1021	3.0362	2.2052	5.6657	2.5253	4.3856		5.6291	4.8834	3.2603	4.3024	3.8314	1.7928	3.8570	1.7891
H11	1.1033	2.2024	5.0204	5.4602	2.9990	4.6911	1.7895	5.3271	4.8834	5.6291		1.7875	3.1168	2.5499	6.1234	6.4938	4.7343	5.2127
H12	1.1033	2.2024	5.4602	5.0204	2.9990	4.6911	1.7895	5.3271	5.6291	4.8834	1.7875		2.5499	3.1168	6.4938	6.1234	5.2127	4.7343
H13	2.1995	1.1019	3.7220	3.0363	2.4952	3.1406	2.5477	4.1131	4.3024	3.2603	3.1168	2.5499		1.7971	4.5898	4.0458	3.2478	2.4008
H14	2.1995	1.1019	3.0363	3.7220	2.4952	3.1406	2.5477	4.1131	3.2603	4.3024	2.5499	3.1168	1.7971		4.0458	4.5898	2.4008	3.2478
H15	5.9225	4.4505	1.1069	2.8227	3.8769	2.1921	6.5262	2.5367	1.7928	3.8314	6.1234	6.4938	4.5898	4.0458		2.6144	1.7834	3.1845
H16	5.9225	4.4505	2.8227	1.1069	3.8769	2.1921	6.5262	2.5367	3.8314	1.7928	6.4938	6.1234	4.0458	4.5898	2.6144		3.1845	1.7834
H17	4.4792	3.0345	1.1043	2.8435	3.1695	2.2078	4.9261	3.1097	1.7891	3.8570	4.7343	5.2127	3.2478	2.4008	1.7834	3.1845		2.6623
H18	4.4792	3.0345	2.8435	1.1043	3.1695	2.2078	4.9261	3.1097	3.8570	1.7891	5.2127	4.7343	2.4008	3.2478	3.1845	1.7834	2.6623

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	108.335	C1	C2	H13	110.881
C1	C2	H14	110.881	C2	C1	H7	110.061
C2	C1	H11	111.022	C2	C1	H12	111.022
C2	S5	C6	102.626	C3	C6	C4	112.286
C3	C6	S5	112.118	C3	C6	H8	109.450
C4	C6	S5	112.118	C4	C6	H8	109.450
S5	C2	H13	108.714	S5	C2	H14	108.714
S5	C6	H8	100.778	C6	C3	H9	111.194
C6	C3	H15	109.878	C6	C3	H17	111.267
C6	C4	H10	111.194	C6	C4	H16	109.878
C6	C4	H18	111.267	H7	C1	H11	108.218
H7	C1	H12	108.218	H9	C3	H15	108.506
H9	C3	H17	108.363	H10	C4	H16	108.506
H10	C4	H18	108.363	H11	C1	H12	108.201
H13	C2	H14	109.258	H15	C3	H17	107.516
H16	C4	H18	107.516

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.379
2	C	-0.453
3	C	-0.418
4	C	-0.418
5	S	0.056
6	C	-0.294
7	H	0.154
8	H	0.178
9	H	0.181
10	H	0.181
11	H	0.153
12	H	0.153
13	H	0.168
14	H	0.168
15	H	0.141
16	H	0.141
17	H	0.144
18	H	0.144

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

	x	y	z	Total
	-0.002	-2.096	0.000	2.096
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.159	0.187	0.000
y	0.187	-49.586	0.000
z	0.000	0.000	-47.208

Traceless
	x	y	z
x	7.238	0.187	0.000
y	0.187	-5.403	0.000
z	0.000	0.000	-1.835

Polar
3z²-r²	-3.670
x²-y²	8.427
xy	0.187
xz	0.000
yz	0.000

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

	x	y	z
x	13.247	1.142	0.000
y	1.142	10.216	0.000
z	0.000	0.000	8.569

<r²> (average value of r²) Å²

<r²>	220.952
(<r²>)^1/2	14.864

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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