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	-593.820038
Energy at 298.15K	-593.832665
Nuclear repulsion energy	316.870839

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	3090	3032	11.89
2	A	3083	3025	10.55
3	A	3058	3001	41.13
4	A	2994	2938	7.07
5	A	2994	2938	18.28
6	A	2981	2925	32.58
7	A	2978	2922	6.32
8	A	1450	1423	6.94
9	A	1447	1420	7.80
10	A	1441	1414	18.68
11	A	1426	1400	1.01
12	A	1360	1334	13.52
13	A	1355	1330	3.36
14	A	1240	1217	17.70
15	A	1236	1213	11.02
16	A	1151	1130	4.29
17	A	1082	1061	17.91
18	A	1029	1010	13.72
19	A	983	965	5.30
20	A	909	892	0.63
21	A	705	692	0.31
22	A	629	618	1.18
23	A	458	450	2.50
24	A	359	352	0.11
25	A	287	282	1.27
26	A	257	252	0.49
27	A	163	160	0.25
28	A	3089	3031	5.57
29	A	3083	3025	13.09
30	A	3054	2997	0.10
31	A	3031	2974	8.30
32	A	2978	2922	12.26
33	A	1435	1408	6.34
34	A	1429	1402	6.70
35	A	1419	1392	0.47
36	A	1344	1319	19.07
37	A	1280	1256	0.00
38	A	1214	1191	0.45
39	A	1133	1112	0.37
40	A	1004	986	0.05
41	A	928	910	0.02
42	A	895	878	2.70
43	A	774	759	6.72
44	A	317	311	1.96
45	A	250	246	0.02
46	A	235	230	0.05
47	A	77	75	1.54
48	A	34	33	0.58

Unscaled Zero Point Vibrational Energy (zpe) 34572.1 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 33925.6 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 LSDA/6-31G**

A	B	C
0.15695	0.05351	0.05245

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	0.799	0.000
C2	1.422	-0.073	0.000
C3	-1.386	-1.082	1.253
C4	-1.386	-1.082	-1.253
S5	-0.040	0.993	0.000
C6	-1.386	-0.238	0.000
H7	3.568	0.186	0.000
H8	-2.284	0.408	0.000
H9	-1.410	-0.460	2.160
H10	-1.410	-0.460	-2.160
H11	2.677	1.450	0.890
H12	2.677	1.450	-0.890
H13	1.407	-0.724	-0.893
H14	1.407	-0.724	0.893
H15	-2.259	-1.759	1.265
H16	-2.259	-1.759	-1.265
H17	-0.484	-1.718	1.298
H18	-0.484	-1.718	-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		1.5085	4.6282	4.6282	2.6991	4.1697	1.1020	4.9522	4.7704	4.7704	1.1025	1.1025	2.1606	2.1606	5.6804	5.6804	4.2256	4.2256
C2	1.5085		3.2362	3.2362	1.8092	2.8129	2.1619	3.7374	3.5829	3.5829	2.1649	2.1649	1.1052	1.1052	4.2415	4.2415	2.8320	2.8320
C3	4.6282	3.2362		2.5054	2.7730	1.5106	5.2654	2.1444	1.1011	3.4695	4.8014	5.2453	3.5409	2.8393	1.1043	2.7495	1.1047	2.7791
C4	4.6282	3.2362	2.5054		2.7730	1.5106	5.2654	2.1444	3.4695	1.1011	5.2453	4.8014	2.8393	3.5409	2.7495	1.1043	2.7791	1.1047
S5	2.6991	1.8092	2.7730	2.7730		1.8245	3.6969	2.3195	2.9420	2.9420	2.8952	2.8952	2.4165	2.4165	3.7549	3.7549	3.0381	3.0381
C6	4.1697	2.8129	1.5106	1.5106	1.8245		4.9725	1.1067	2.1718	2.1718	4.4891	4.4891	2.9728	2.9728	2.1623	2.1623	2.1652	2.1652
H7	1.1020	2.1619	5.2654	5.2654	3.6969	4.9725		5.8567	5.4652	5.4652	1.7837	1.7837	2.5090	2.5090	6.2720	6.2720	4.6612	4.6612
H8	4.9522	3.7374	2.1444	2.1444	2.3195	1.1067	5.8567		2.4869	2.4869	5.1471	5.1471	3.9634	3.9634	2.5099	2.5099	3.0736	3.0736
H9	4.7704	3.5829	1.1011	3.4695	2.9420	2.1718	5.4652	2.4869		4.3208	4.6867	5.4458	4.1633	3.1006	1.7917	3.7609	1.7848	3.7948
H10	4.7704	3.5829	3.4695	1.1011	2.9420	2.1718	5.4652	2.4869	4.3208		5.4458	4.6867	3.1006	4.1633	3.7609	1.7917	3.7948	1.7848
H11	1.1025	2.1649	4.8014	5.2453	2.8952	4.4891	1.7837	5.1471	4.6867	5.4458		1.7800	3.0849	2.5172	5.8992	6.2694	4.4933	4.9810
H12	1.1025	2.1649	5.2453	4.8014	2.8952	4.4891	1.7837	5.1471	5.4458	4.6867	1.7800		2.5172	3.0849	6.2694	5.8992	4.9810	4.4933
H13	2.1606	1.1052	3.5409	2.8393	2.4165	2.9728	2.5090	3.9634	4.1633	3.1006	3.0849	2.5172		1.7866	4.3786	3.8276	3.0602	2.1743
H14	2.1606	1.1052	2.8393	3.5409	2.4165	2.9728	2.5090	3.9634	3.1006	4.1633	2.5172	3.0849	1.7866		3.8276	4.3786	2.1743	3.0602
H15	5.6804	4.2415	1.1043	2.7495	3.7549	2.1623	6.2720	2.5099	1.7917	3.7609	5.8992	6.2694	4.3786	3.8276		2.5306	1.7759	3.1180
H16	5.6804	4.2415	2.7495	1.1043	3.7549	2.1623	6.2720	2.5099	3.7609	1.7917	6.2694	5.8992	3.8276	4.3786	2.5306		3.1180	1.7759
H17	4.2256	2.8320	1.1047	2.7791	3.0381	2.1652	4.6612	3.0736	1.7848	3.7948	4.4933	4.9810	3.0602	2.1743	1.7759	3.1180		2.5957
H18	4.2256	2.8320	2.7791	1.1047	3.0381	2.1652	4.6612	3.0736	3.7948	1.7848	4.9810	4.4933	2.1743	3.0602	3.1180	1.7759	2.5957

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	108.549	C1	C2	H13	110.565
C1	C2	H14	110.565	C2	C1	H7	110.856
C2	C1	H11	111.072	C2	C1	H12	111.072
C2	S5	C6	101.451	C3	C6	C4	112.051
C3	C6	S5	112.155	C3	C6	H8	109.057
C4	C6	S5	112.155	C4	C6	H8	109.057
S5	C2	H13	109.652	S5	C2	H14	109.652
S5	C6	H8	101.808	C6	C3	H9	111.562
C6	C3	H15	110.604	C6	C3	H17	110.813
C6	C4	H10	111.562	C6	C4	H16	110.604
C6	C4	H18	110.813	H7	C1	H11	108.022
H7	C1	H12	108.022	H9	C3	H15	108.666
H9	C3	H17	108.030	H10	C4	H16	108.666
H10	C4	H18	108.030	H11	C1	H12	107.658
H13	C2	H14	107.851	H15	C3	H17	107.011
H16	C4	H18	107.011

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.443
2	C	-0.390
3	C	-0.409
4	C	-0.409
5	S	0.085
6	C	-0.257
7	H	0.146
8	H	0.167
9	H	0.157
10	H	0.157
11	H	0.161
12	H	0.161
13	H	0.160
14	H	0.160
15	H	0.140
16	H	0.140
17	H	0.137
18	H	0.137

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

	x	y	z	Total
	0.058	-1.694	0.000	1.695
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.493	0.457	0.000
y	0.457	-48.928	0.000
z	0.000	0.000	-47.717

Traceless
	x	y	z
x	5.830	0.457	0.000
y	0.457	-3.823	0.000
z	0.000	0.000	-2.007

Polar
3z²-r²	-4.014
x²-y²	6.435
xy	0.457
xz	0.000
yz	0.000

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

	x	y	z
x	12.914	1.239	0.000
y	1.239	10.366	0.000
z	0.000	0.000	9.502

<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)-)