CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-593.912652
Energy at 298.15K	-593.925836
Nuclear repulsion energy	313.986163

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3249	2951	55.38
2	A	3231	2935	53.86
3	A	3225	2930	78.58
4	A	3202	2909	14.86
5	A	3190	2898	2.90
6	A	3168	2878	42.53
7	A	3165	2876	41.95
8	A	1626	1477	5.63
9	A	1620	1472	0.02
10	A	1620	1471	15.22
11	A	1612	1464	0.56
12	A	1545	1403	2.31
13	A	1536	1395	1.18
14	A	1427	1296	34.78
15	A	1421	1291	18.19
16	A	1284	1167	6.79
17	A	1190	1081	20.95
18	A	1138	1034	0.17
19	A	1056	959	2.48
20	A	959	871	1.56
21	A	754	685	2.63
22	A	663	602	3.83
23	A	500	454	1.19
24	A	398	361	0.16
25	A	311	282	0.85
26	A	272	247	0.05
27	A	171	155	0.22
28	A	3259	2961	38.37
29	A	3244	2947	41.07
30	A	3231	2936	1.27
31	A	3214	2920	0.73
32	A	3159	2870	20.99
33	A	1612	1464	0.20
34	A	1609	1462	8.30
35	A	1602	1456	0.29
36	A	1528	1388	4.13
37	A	1453	1320	0.25
38	A	1379	1253	0.06
39	A	1208	1098	1.34
40	A	1138	1034	0.43
41	A	1029	935	0.03
42	A	1004	912	1.09
43	A	854	776	3.50
44	A	347	316	1.03
45	A	259	236	0.05
46	A	248	226	0.05
47	A	76	69	1.74
48	A	44	40	0.76

Unscaled Zero Point Vibrational Energy (zpe) 37512.5 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 34080.1 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/6-311G**

A	B	C
0.15879	0.05134	0.04988

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

Geometric Data calculated at HF/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.108	2.839	0.000
C2	0.548	1.378	0.000
C3	0.548	-1.731	1.268
C4	0.548	-1.731	-1.268
S5	-0.921	0.301	0.000
C6	-0.238	-1.399	0.000
H7	0.980	3.487	0.000
H8	-1.147	-1.992	0.000
H9	-0.037	-1.521	2.156
H10	-0.037	-1.521	-2.156
H11	-0.484	3.070	0.879
H12	-0.484	3.070	-0.879
H13	1.147	1.172	-0.878
H14	1.147	1.172	0.878
H15	0.813	-2.785	1.273
H16	0.813	-2.785	-1.273
H17	1.471	-1.162	1.326
H18	1.471	-1.162	-1.326

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5258	4.7624	4.7624	2.7383	4.2514	1.0860	4.9908	4.8662	4.8662	1.0849	1.0849	2.1508	2.1508	5.8091	5.8091	4.4300	4.4300
C2	1.5258		3.3569	3.3569	1.8211	2.8851	2.1530	3.7714	3.6598	3.6598	2.1682	2.1682	1.0827	1.0827	4.3611	4.3611	3.0104	3.0104
C3	4.7624	3.3569		2.5361	2.8098	1.5282	5.3866	2.1326	1.0838	3.4802	4.9254	5.3589	3.6598	2.9897	1.0873	2.7644	1.0856	2.8116
C4	4.7624	3.3569	2.5361		2.8098	1.5282	5.3866	2.1326	3.4802	1.0838	5.3589	4.9254	2.9897	3.6598	2.7644	1.0873	2.8116	1.0856
S5	2.7383	1.8211	2.8098	2.8098		1.8322	3.7096	2.3041	2.9586	2.9586	2.9372	2.9372	2.4096	2.4096	3.7625	3.7625	3.1023	3.1023
C6	4.2514	2.8851	1.5282	1.5282	1.8322		5.0348	1.0854	2.1690	2.1690	4.5606	4.5606	3.0493	3.0493	2.1561	2.1561	2.1759	2.1759
H7	1.0860	2.1530	5.3866	5.3866	3.7096	5.0348		5.8767	5.5464	5.5464	1.7579	1.7579	2.4810	2.4810	6.4019	6.4019	4.8596	4.8596
H8	4.9908	3.7714	2.1326	2.1326	2.3041	1.0854	5.8767		2.4704	2.4704	5.1796	5.1796	4.0054	4.0054	2.4685	2.4685	3.0495	3.0495
H9	4.8662	3.6598	1.0838	3.4802	2.9586	2.1690	5.5464	2.4704		4.3125	4.7863	5.5216	4.2268	3.2077	1.7605	3.7527	1.7583	3.8118
H10	4.8662	3.6598	3.4802	1.0838	2.9586	2.1690	5.5464	2.4704	4.3125		5.5216	4.7863	3.2077	4.2268	3.7527	1.7605	3.8118	1.7583
H11	1.0849	2.1682	4.9254	5.3589	2.9372	4.5606	1.7579	5.1796	4.7863	5.5216		1.7576	3.0573	2.5019	6.0098	6.3714	4.6835	5.1572
H12	1.0849	2.1682	5.3589	4.9254	2.9372	4.5606	1.7579	5.1796	5.5216	4.7863	1.7576		2.5019	3.0573	6.3714	6.0098	5.1572	4.6835
H13	2.1508	1.0827	3.6598	2.9897	2.4096	3.0493	2.4810	4.0054	4.2268	3.2077	3.0573	2.5019		1.7570	4.5170	3.9911	3.2277	2.3995
H14	2.1508	1.0827	2.9897	3.6598	2.4096	3.0493	2.4810	4.0054	3.2077	4.2268	2.5019	3.0573	1.7570		3.9911	4.5170	2.3995	3.2277
H15	5.8091	4.3611	1.0873	2.7644	3.7625	2.1561	6.4019	2.4685	1.7605	3.7527	6.0098	6.3714	4.5170	3.9911		2.5469	1.7516	3.1342
H16	5.8091	4.3611	2.7644	1.0873	3.7625	2.1561	6.4019	2.4685	3.7527	1.7605	6.3714	6.0098	3.9911	4.5170	2.5469		3.1342	1.7516
H17	4.4300	3.0104	1.0856	2.8116	3.1023	2.1759	4.8596	3.0495	1.7583	3.8118	4.6835	5.1572	3.2277	2.3995	1.7516	3.1342		2.6524
H18	4.4300	3.0104	2.8116	1.0856	3.1023	2.1759	4.8596	3.0495	3.8118	1.7583	5.1572	4.6835	2.3995	3.2277	3.1342	1.7516	2.6524

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	109.486	C1	C2	H13	109.916
C1	C2	H14	109.916	C2	C1	H7	109.897
C2	C1	H11	111.177	C2	C1	H12	111.177
C2	S5	C6	104.322	C3	C6	C4	112.154
C3	C6	S5	113.163	C3	C6	H8	108.167
C4	C6	S5	113.163	C4	C6	H8	108.167
S5	C2	H13	109.519	S5	C2	H14	109.519
S5	C6	H8	101.219	C6	C3	H9	111.146
C6	C3	H15	109.900	C6	C3	H17	111.585
C6	C4	H10	111.146	C6	C4	H16	109.900
C6	C4	H18	111.585	H7	C1	H11	108.146
H7	C1	H12	108.146	H9	C3	H15	108.363
H9	C3	H17	108.288	H10	C4	H16	108.363
H10	C4	H18	108.288	H11	C1	H12	108.193
H13	C2	H14	108.468	H15	C3	H17	107.430
H16	C4	H18	107.430

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.249
2	C	-0.319
3	C	-0.192
4	C	-0.192
5	S	0.042
6	C	-0.365
7	H	0.095
8	H	0.133
9	H	0.116
10	H	0.116
11	H	0.106
12	H	0.106
13	H	0.123
14	H	0.123
15	H	0.090
16	H	0.090
17	H	0.087
18	H	0.087

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

	x	y	z	Total
	1.816	-0.558	0.000	1.900
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.926	2.019	0.000
y	2.019	-43.986	0.000
z	0.000	0.000	-48.984

Traceless
	x	y	z
x	-3.441	2.019	0.000
y	2.019	5.468	0.000
z	0.000	0.000	-2.028

Polar
3z²-r²	-4.055
x²-y²	-5.939
xy	2.019
xz	0.000
yz	0.000

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

	x	y	z
x	10.061	-0.127	0.000
y	-0.127	13.178	0.000
z	0.000	0.000	9.396

<r²> (average value of r²) Å²

<r²>	268.040
(<r²>)^1/2	16.372

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

using model chemistry: HF/6-311G**

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/6-311G**

States and conformations

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