CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-44.360694
Energy at 298.15K	-44.373789
Nuclear repulsion energy	139.509680

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3305	2968	96.39
2	A	3290	2954	68.28
3	A	3284	2949	122.84
4	A	3257	2925	18.64
5	A	3251	2920	14.54
6	A	3221	2893	65.49
7	A	3218	2890	57.27
8	A	1636	1469	4.56
9	A	1630	1464	1.18
10	A	1629	1462	11.76
11	A	1621	1455	0.78
12	A	1556	1397	1.25
13	A	1545	1388	0.53
14	A	1429	1283	36.95
15	A	1423	1278	29.23
16	A	1286	1154	7.90
17	A	1190	1068	20.35
18	A	1138	1022	0.17
19	A	1060	951	1.82
20	A	970	871	1.27
21	A	767	689	2.78
22	A	673	605	4.65
23	A	495	444	1.03
24	A	391	351	0.20
25	A	307	276	0.85
26	A	269	241	0.00
27	A	169	152	0.19
28	A	3320	2981	77.57
29	A	3300	2963	57.12
30	A	3294	2958	0.90
31	A	3273	2939	1.86
32	A	3213	2885	34.66
33	A	1623	1457	0.17
34	A	1620	1455	6.39
35	A	1614	1449	0.18
36	A	1542	1385	1.45
37	A	1452	1304	0.90
38	A	1376	1235	0.02
39	A	1215	1091	1.23
40	A	1132	1016	0.08
41	A	1030	925	0.04
42	A	1000	898	0.57
43	A	841	755	2.19
44	A	342	307	1.42
45	A	259	233	0.10
46	A	250	224	0.01
47	A	77	69	1.46
48	A	39	35	0.99

Unscaled Zero Point Vibrational Energy (zpe) 37907.1 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 34040.6 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 HF/CEP-31G*

A	B	C
0.15700	0.05092	0.04949

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.739	0.943	0.000
C2	1.476	0.063	0.000
C3	-1.491	-0.888	1.275
C4	-1.491	-0.888	-1.275
S5	0.000	1.144	0.000
C6	-1.417	-0.026	0.000
H7	3.630	0.312	0.000
H8	-2.266	0.657	0.000
H9	-1.465	-0.268	2.171
H10	-1.465	-0.268	-2.171
H11	2.772	1.581	0.884
H12	2.772	1.581	-0.884
H13	1.468	-0.573	-0.883
H14	1.468	-0.573	0.883
H15	-2.421	-1.463	1.279
H16	-2.421	-1.463	-1.279
H17	-0.666	-1.600	1.325
H18	-0.666	-1.600	-1.325

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5401	4.7830	4.7830	2.7467	4.2675	1.0919	5.0136	4.8845	4.8845	1.0906	1.0906	2.1670	2.1670	5.8358	5.8358	4.4515	4.4515
C2	1.5401		3.3663	3.3663	1.8291	2.8936	2.1691	3.7886	3.6702	3.6702	2.1833	2.1833	1.0882	1.0882	4.3760	4.3760	3.0175	3.0175
C3	4.7830	3.3663		2.5497	2.8244	1.5408	5.4127	2.1477	1.0897	3.5009	4.9422	5.3790	3.6757	3.0013	1.0932	2.7781	1.0912	2.8191
C4	4.7830	3.3663	2.5497		2.8244	1.5408	5.4127	2.1477	3.5009	1.0897	5.3790	4.9422	3.0013	3.6757	2.7781	1.0932	2.8191	1.0912
S5	2.7467	1.8291	2.8244	2.8244		1.8371	3.7245	2.3178	2.9753	2.9753	2.9424	2.9424	2.4251	2.4251	3.7806	3.7806	3.1186	3.1186
C6	4.2675	2.8936	1.5408	1.5408	1.8371		5.0583	1.0899	2.1847	2.1847	4.5727	4.5727	3.0657	3.0657	2.1704	2.1704	2.1901	2.1901
H7	1.0919	2.1691	5.4127	5.4127	3.7245	5.0583		5.9066	5.5691	5.5691	1.7687	1.7687	2.4981	2.4981	6.4349	6.4349	4.8853	4.8853
H8	5.0136	3.7886	2.1477	2.1477	2.3178	1.0899	5.9066		2.4918	2.4918	5.1980	5.1980	4.0291	4.0291	2.4808	2.4808	3.0675	3.0675
H9	4.8845	3.6702	1.0897	3.5009	2.9753	2.1847	5.5691	2.4918		4.3413	4.7991	5.5413	4.2450	3.2176	1.7708	3.7739	1.7685	3.8252
H10	4.8845	3.6702	3.5009	1.0897	2.9753	2.1847	5.5691	2.4918	4.3413		5.5413	4.7991	3.2176	4.2450	3.7739	1.7708	3.8252	1.7685
H11	1.0906	2.1833	4.9422	5.3790	2.9424	4.5727	1.7687	5.1980	4.7991	5.5413		1.7680	3.0764	2.5182	6.0325	6.3965	4.7042	5.1783
H12	1.0906	2.1833	5.3790	4.9422	2.9424	4.5727	1.7687	5.1980	5.5413	4.7991	1.7680		2.5182	3.0764	6.3965	6.0325	5.1783	4.7042
H13	2.1670	1.0882	3.6757	3.0013	2.4251	3.0657	2.4981	4.0291	4.2450	3.2176	3.0764	2.5182		1.7661	4.5376	4.0089	3.2374	2.4084
H14	2.1670	1.0882	3.0013	3.6757	2.4251	3.0657	2.4981	4.0291	3.2176	4.2450	2.5182	3.0764	1.7661		4.0089	4.5376	2.4084	3.2374
H15	5.8358	4.3760	1.0932	2.7781	3.7806	2.1704	6.4349	2.4808	1.7708	3.7739	6.0325	6.3965	4.5376	4.0089		2.5583	1.7614	3.1436
H16	5.8358	4.3760	2.7781	1.0932	3.7806	2.1704	6.4349	2.4808	3.7739	1.7708	6.3965	6.0325	4.0089	4.5376	2.5583		3.1436	1.7614
H17	4.4515	3.0175	1.0912	2.8191	3.1186	2.1901	4.8853	3.0675	1.7685	3.8252	4.7042	5.1783	3.2374	2.4084	1.7614	3.1436		2.6500
H18	4.4515	3.0175	2.8191	1.0912	3.1186	2.1901	4.8853	3.0675	3.8252	1.7685	5.1783	4.7042	2.4084	3.2374	3.1436	1.7614	2.6500

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	108.922	C1	C2	H13	109.877
C1	C2	H14	109.877	C2	C1	H7	109.834
C2	C1	H11	111.034	C2	C1	H12	111.034
C2	S5	C6	104.234	C3	C6	C4	111.658
C3	C6	S5	113.180	C3	C6	H8	108.230
C4	C6	S5	113.180	C4	C6	H8	108.230
S5	C2	H13	109.840	S5	C2	H14	109.840
S5	C6	H8	101.661	C6	C3	H9	111.142
C6	C3	H15	109.801	C6	C3	H17	111.491
C6	C4	H10	111.142	C6	C4	H16	109.801
C6	C4	H18	111.491	H7	C1	H11	108.274
H7	C1	H12	108.274	H9	C3	H15	108.430
H9	C3	H17	108.371	H10	C4	H16	108.430
H10	C4	H18	108.371	H11	C1	H12	108.300
H13	C2	H14	108.476	H15	C3	H17	107.483
H16	C4	H18	107.483

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.298
2	C	-0.248
3	C	-0.343
4	C	-0.343
5	S	-0.140
6	C	-0.091
7	H	0.129
8	H	0.129
9	H	0.150
10	H	0.150
11	H	0.116
12	H	0.116
13	H	0.120
14	H	0.120
15	H	0.110
16	H	0.110
17	H	0.106
18	H	0.106

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

	x	y	z	Total
	0.021	-1.878	0.000	1.878
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.014	-0.037	0.000
y	-0.037	-49.744	0.000
z	0.000	0.000	-47.692

Traceless
	x	y	z
x	6.704	-0.037	0.000
y	-0.037	-4.891	0.000
z	0.000	0.000	-1.813

Polar
3z²-r²	-3.627
x²-y²	7.730
xy	-0.037
xz	0.000
yz	0.000

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

	x	y	z
x	12.069	0.934	0.000
y	0.934	9.626	0.000
z	0.000	0.000	8.450

<r²> (average value of r²) Å²

<r²>	214.268
(<r²>)^1/2	14.638

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

using model chemistry: HF/CEP-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: HF/CEP-31G*

States and conformations

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