CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-593.872506
Energy at 298.15K	-593.885659
Nuclear repulsion energy	314.228313

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	2950	44.06
2	A	3241	2935	40.78
3	A	3234	2928	73.53
4	A	3203	2900	16.50
5	A	3189	2887	4.71
6	A	3173	2873	38.08
7	A	3170	2870	35.95
8	A	1626	1473	4.15
9	A	1621	1468	1.49
10	A	1620	1467	10.03
11	A	1611	1459	1.37
12	A	1545	1399	1.77
13	A	1535	1390	0.55
14	A	1420	1286	36.71
15	A	1418	1284	14.91
16	A	1286	1164	6.98
17	A	1187	1075	17.81
18	A	1132	1025	0.19
19	A	1052	953	2.38
20	A	958	868	1.25
21	A	756	684	1.90
22	A	664	601	2.93
23	A	499	452	1.21
24	A	395	358	0.10
25	A	309	280	0.81
26	A	272	246	0.04
27	A	170	154	0.23
28	A	3264	2956	30.35
29	A	3254	2946	35.29
30	A	3239	2933	0.02
31	A	3223	2919	0.34
32	A	3164	2865	19.73
33	A	1612	1460	0.73
34	A	1610	1458	5.87
35	A	1603	1451	0.44
36	A	1527	1383	3.73
37	A	1452	1315	0.66
38	A	1376	1246	0.00
39	A	1206	1092	1.21
40	A	1130	1023	0.02
41	A	1027	930	0.02
42	A	1002	907	0.66
43	A	848	767	2.18
44	A	346	313	1.56
45	A	259	234	0.08
46	A	249	225	0.01
47	A	76	69	1.45
48	A	44	40	0.80

Unscaled Zero Point Vibrational Energy (zpe) 37525.4 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 33979.2 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 HF/6-31G(2df,p)

A	B	C
0.15942	0.05141	0.04990

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.727	0.791	0.000
C2	1.480	-0.090	0.000
C3	-1.474	-1.061	1.268
C4	-1.474	-1.061	-1.268
S5	0.000	0.964	0.000
C6	-1.400	-0.210	0.000
H7	3.619	0.171	0.000
H8	-2.246	0.470	0.000
H9	-1.452	-0.441	2.156
H10	-1.452	-0.441	-2.156
H11	2.756	1.427	0.879
H12	2.756	1.427	-0.879
H13	1.476	-0.724	-0.878
H14	1.476	-0.724	0.878
H15	-2.395	-1.638	1.274
H16	-2.395	-1.638	-1.274
H17	-0.650	-1.765	1.323
H18	-0.650	-1.765	-1.323

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5267	4.7630	4.7630	2.7326	4.2465	1.0858	4.9833	4.8617	4.8617	1.0849	1.0849	2.1519	2.1519	5.8107	5.8107	4.4372	4.4372
C2	1.5267		3.3581	3.3581	1.8167	2.8822	2.1544	3.7677	3.6568	3.6568	2.1679	2.1679	1.0830	1.0830	4.3634	4.3634	3.0157	3.0157
C3	4.7630	3.3581		2.5356	2.8073	1.5287	5.3907	2.1328	1.0837	3.4799	4.9227	5.3563	3.6634	2.9946	1.0873	2.7642	1.0856	2.8088
C4	4.7630	3.3581	2.5356		2.8073	1.5287	5.3907	2.1328	3.4799	1.0837	5.3563	4.9227	2.9946	3.6634	2.7642	1.0873	2.8088	1.0856
S5	2.7326	1.8167	2.8073	2.8073		1.8270	3.7044	2.2995	2.9552	2.9552	2.9295	2.9295	2.4078	2.4078	3.7592	3.7592	3.1020	3.1020
C6	4.2465	2.8822	1.5287	1.5287	1.8270		5.0327	1.0860	2.1693	2.1693	4.5521	4.5521	3.0502	3.0502	2.1570	2.1570	2.1753	2.1753
H7	1.0858	2.1544	5.3907	5.3907	3.7044	5.0327		5.8721	5.5443	5.5443	1.7585	1.7585	2.4824	2.4824	6.4082	6.4082	4.8702	4.8702
H8	4.9833	3.7677	2.1328	2.1328	2.2995	1.0860	5.8721		2.4719	2.4719	5.1678	5.1678	4.0061	4.0061	2.4679	2.4679	3.0492	3.0492
H9	4.8617	3.6568	1.0837	3.4799	2.9552	2.1693	5.5443	2.4719		4.3127	4.7782	5.5146	4.2264	3.2077	1.7612	3.7533	1.7584	3.8087
H10	4.8617	3.6568	3.4799	1.0837	2.9552	2.1693	5.5443	2.4719	4.3127		5.5146	4.7782	3.2077	4.2264	3.7533	1.7612	3.8087	1.7584
H11	1.0849	2.1679	4.9227	5.3563	2.9295	4.5521	1.7585	5.1678	4.7782	5.5146		1.7575	3.0575	2.5025	6.0073	6.3690	4.6888	5.1611
H12	1.0849	2.1679	5.3563	4.9227	2.9295	4.5521	1.7585	5.1678	5.5146	4.7782	1.7575		2.5025	3.0575	6.3690	6.0073	5.1611	4.6888
H13	2.1519	1.0830	3.6634	2.9946	2.4078	3.0502	2.4824	4.0061	4.2264	3.2077	3.0575	2.5025		1.7560	4.5226	3.9976	3.2325	2.4086
H14	2.1519	1.0830	2.9946	3.6634	2.4078	3.0502	2.4824	4.0061	3.2077	4.2264	2.5025	3.0575	1.7560		3.9976	4.5226	2.4086	3.2325
H15	5.8107	4.3634	1.0873	2.7642	3.7592	2.1570	6.4082	2.4679	1.7612	3.7533	6.0073	6.3690	4.5226	3.9976		2.5472	1.7512	3.1318
H16	5.8107	4.3634	2.7642	1.0873	3.7592	2.1570	6.4082	2.4679	3.7533	1.7612	6.3690	6.0073	3.9976	4.5226	2.5472		3.1318	1.7512
H17	4.4372	3.0157	1.0856	2.8088	3.1020	2.1753	4.8702	3.0492	1.7584	3.8087	4.6888	5.1611	3.2325	2.4086	1.7512	3.1318		2.6467
H18	4.4372	3.0157	2.8088	1.0856	3.1020	2.1753	4.8702	3.0492	3.8087	1.7584	5.1611	4.6888	2.4086	3.2325	3.1318	1.7512	2.6467

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	109.322	C1	C2	H13	109.922
C1	C2	H14	109.922	C2	C1	H7	109.958
C2	C1	H11	111.087	C2	C1	H12	111.087
C2	S5	C6	104.557	C3	C6	C4	112.064
C3	C6	S5	113.264	C3	C6	H8	108.119
C4	C6	S5	113.264	C4	C6	H8	108.119
S5	C2	H13	109.664	S5	C2	H14	109.664
S5	C6	H8	101.194	C6	C3	H9	111.135
C6	C3	H15	109.936	C6	C3	H17	111.507
C6	C4	H10	111.135	C6	C4	H16	109.936
C6	C4	H18	111.507	H7	C1	H11	108.212
H7	C1	H12	108.212	H9	C3	H15	108.428
H9	C3	H17	108.304	H10	C4	H16	108.428
H10	C4	H18	108.304	H11	C1	H12	108.185
H13	C2	H14	108.332	H15	C3	H17	107.403
H16	C4	H18	107.403

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.417
2	C	-0.264
3	C	-0.411
4	C	-0.411
5	S	-0.114
6	C	-0.107
7	H	0.139
8	H	0.148
9	H	0.152
10	H	0.152
11	H	0.151
12	H	0.151
13	H	0.146
14	H	0.146
15	H	0.136
16	H	0.136
17	H	0.134
18	H	0.134

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

	x	y	z	Total
	0.047	-1.775	0.000	1.776
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.940	0.086	0.000
y	0.086	-49.626	0.000
z	0.000	0.000	-48.327

Traceless
	x	y	z
x	6.037	0.086	0.000
y	0.086	-3.993	0.000
z	0.000	0.000	-2.044

Polar
3z²-r²	-4.089
x²-y²	6.687
xy	0.086
xz	0.000
yz	0.000

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

	x	y	z
x	12.424	1.003	0.000
y	1.003	9.901	0.000
z	0.000	0.000	9.282

<r²> (average value of r²) Å²

<r²>	267.373
(<r²>)^1/2	16.352

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

using model chemistry: HF/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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