CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-593.805600
Energy at 298.15K	-593.818233
Nuclear repulsion energy	316.745958

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 LSDA/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3088	3030	12.83
2	A	3081	3023	11.69
3	A	3056	2999	44.13
4	A	2996	2940	19.69
5	A	2993	2937	8.29
6	A	2984	2928	32.72
7	A	2980	2924	5.86
8	A	1468	1441	8.15
9	A	1465	1437	7.10
10	A	1458	1431	21.29
11	A	1444	1417	0.97
12	A	1376	1350	14.08
13	A	1371	1345	3.95
14	A	1253	1230	18.47
15	A	1250	1226	11.42
16	A	1160	1138	4.38
17	A	1088	1067	19.69
18	A	1037	1018	12.39
19	A	991	972	5.47
20	A	913	896	0.67
21	A	707	694	0.33
22	A	630	618	1.24
23	A	459	450	2.48
24	A	360	353	0.11
25	A	288	283	1.26
26	A	257	252	0.48
27	A	165	161	0.28
28	A	3087	3029	6.00
29	A	3082	3024	14.45
30	A	3052	2995	0.05
31	A	3029	2973	9.15
32	A	2980	2925	12.26
33	A	1453	1425	6.33
34	A	1447	1420	7.87
35	A	1437	1410	0.46
36	A	1359	1334	20.10
37	A	1293	1268	0.01
38	A	1226	1203	0.47
39	A	1139	1118	0.39
40	A	1015	996	0.08
41	A	935	918	0.02
42	A	903	886	2.79
43	A	781	766	7.04
44	A	318	312	1.94
45	A	252	248	0.03
46	A	235	231	0.04
47	A	77	75	1.51
48	A	32	32	0.69

Unscaled Zero Point Vibrational Energy (zpe) 34723.6 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 34074.2 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 LSDA/6-31G*

A	B	C
0.15704	0.05347	0.05238

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.652	0.803	0.000
C2	1.424	-0.074	0.000
C3	-1.388	-1.082	1.253
C4	-1.388	-1.082	-1.253
S5	-0.039	0.991	0.000
C6	-1.388	-0.238	0.000
H7	3.570	0.191	0.000
H8	-2.286	0.409	0.000
H9	-1.410	-0.458	2.161
H10	-1.410	-0.458	-2.161
H11	2.675	1.453	0.891
H12	2.675	1.453	-0.891
H13	1.413	-0.726	-0.894
H14	1.413	-0.726	0.894
H15	-2.263	-1.758	1.266
H16	-2.263	-1.758	-1.266
H17	-0.486	-1.720	1.298
H18	-0.486	-1.720	-1.298

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5092	4.6307	4.6307	2.6975	4.1716	1.1031	4.9543	4.7713	4.7713	1.1035	1.1035	2.1607	2.1607	5.6845	5.6845	4.2301	4.2301
C2	1.5092		3.2388	3.2388	1.8094	2.8161	2.1629	3.7414	3.5847	3.5847	2.1662	2.1662	1.1058	1.1058	4.2458	4.2458	2.8354	2.8354
C3	4.6307	3.2388		2.5061	2.7730	1.5110	5.2699	2.1450	1.1021	3.4709	4.8026	5.2470	3.5467	2.8462	1.1054	2.7512	1.1055	2.7804
C4	4.6307	3.2388	2.5061		2.7730	1.5110	5.2699	2.1450	3.4709	1.1021	5.2470	4.8026	2.8462	3.5467	2.7512	1.1054	2.7804	1.1055
S5	2.6975	1.8094	2.7730	2.7730		1.8250	3.6967	2.3220	2.9418	2.9418	2.8934	2.8934	2.4195	2.4195	3.7559	3.7559	3.0391	3.0391
C6	4.1716	2.8161	1.5110	1.5110	1.8250		4.9764	1.1072	2.1726	2.1726	4.4898	4.4898	2.9800	2.9800	2.1632	2.1632	2.1670	2.1670
H7	1.1031	2.1629	5.2699	5.2699	3.6967	4.9764		5.8607	5.4680	5.4680	1.7856	1.7856	2.5083	2.5083	6.2788	6.2788	4.6676	4.6676
H8	4.9543	3.7414	2.1450	2.1450	2.3220	1.1072	5.8607		2.4881	2.4881	5.1479	5.1479	3.9713	3.9713	2.5096	2.5096	3.0757	3.0757
H9	4.7713	3.5847	1.1021	3.4709	2.9418	2.1726	5.4680	2.4881		4.3226	4.6860	5.4461	4.1683	3.1065	1.7932	3.7634	1.7862	3.7969
H10	4.7713	3.5847	3.4709	1.1021	2.9418	2.1726	5.4680	2.4881	4.3226		5.4461	4.6860	3.1065	4.1683	3.7634	1.7932	3.7969	1.7862
H11	1.1035	2.1662	4.8026	5.2470	2.8934	4.4898	1.7856	5.1479	4.6860	5.4461		1.7818	3.0860	2.5178	5.9018	6.2725	4.4970	4.9850
H12	1.1035	2.1662	5.2470	4.8026	2.8934	4.4898	1.7856	5.1479	5.4461	4.6860	1.7818		2.5178	3.0860	6.2725	5.9018	4.9850	4.4970
H13	2.1607	1.1058	3.5467	2.8462	2.4195	2.9800	2.5083	3.9713	4.1683	3.1065	3.0860	2.5178		1.7871	4.3865	3.8360	3.0657	2.1811
H14	2.1607	1.1058	2.8462	3.5467	2.4195	2.9800	2.5083	3.9713	3.1065	4.1683	2.5178	3.0860	1.7871		3.8360	4.3865	2.1811	3.0657
H15	5.6845	4.2458	1.1054	2.7512	3.7559	2.1632	6.2788	2.5096	1.7932	3.7634	5.9018	6.2725	4.3865	3.8360		2.5327	1.7777	3.1205
H16	5.6845	4.2458	2.7512	1.1054	3.7559	2.1632	6.2788	2.5096	3.7634	1.7932	6.2725	5.9018	3.8360	4.3865	2.5327		3.1205	1.7777
H17	4.2301	2.8354	1.1055	2.7804	3.0391	2.1670	4.6676	3.0757	1.7862	3.7969	4.4970	4.9850	3.0657	2.1811	1.7777	3.1205		2.5970
H18	4.2301	2.8354	2.7804	1.1055	3.0391	2.1670	4.6676	3.0757	3.7969	1.7862	4.9850	4.4970	2.1811	3.0657	3.1205	1.7777	2.5970

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	108.414	C1	C2	H13	110.483
C1	C2	H14	110.483	C2	C1	H7	110.817
C2	C1	H11	111.061	C2	C1	H12	111.061
C2	S5	C6	101.582	C3	C6	C4	112.046
C3	C6	S5	112.112	C3	C6	H8	109.048
C4	C6	S5	112.112	C4	C6	H8	109.048
S5	C2	H13	109.825	S5	C2	H14	109.825
S5	C6	H8	101.927	C6	C3	H9	111.533
C6	C3	H15	110.578	C6	C3	H17	110.876
C6	C4	H10	111.533	C6	C4	H16	110.578
C6	C4	H18	110.876	H7	C1	H11	108.042
H7	C1	H12	108.042	H9	C3	H15	108.644
H9	C3	H17	108.018	H10	C4	H16	108.644
H10	C4	H18	108.018	H11	C1	H12	107.682
H13	C2	H14	107.809	H15	C3	H17	107.039
H16	C4	H18	107.039

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.550
2	C	-0.458
3	C	-0.527
4	C	-0.527
5	S	0.089
6	C	-0.271
7	H	0.182
8	H	0.199
9	H	0.193
10	H	0.193
11	H	0.196
12	H	0.196
13	H	0.194
14	H	0.194
15	H	0.175
16	H	0.175
17	H	0.173
18	H	0.173

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

	x	y	z	Total
	0.057	-1.704	0.000	1.705
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.453	0.403	0.000
y	0.403	-48.930	0.000
z	0.000	0.000	-47.741

Traceless
	x	y	z
x	5.882	0.403	0.000
y	0.403	-3.833	0.000
z	0.000	0.000	-2.050

Polar
3z²-r²	-4.099
x²-y²	6.477
xy	0.403
xz	0.000
yz	0.000

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

	x	y	z
x	12.771	1.220	0.000
y	1.220	10.256	0.000
z	0.000	0.000	9.382

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/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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All results from a given calculation for C5H12S (Propane, 2-(ethylthio)-)

using model chemistry: LSDA/6-31G*

States and conformations

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