CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-595.578339
Energy at 298.15K	-595.590853
Nuclear repulsion energy	312.728191

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3054	3033	22.99
2	A	3040	3019	20.18
3	A	3026	3005	54.24
4	A	2974	2953	29.60
5	A	2971	2951	24.79
6	A	2970	2950	7.93
7	A	2963	2943	29.36
8	A	1455	1445	4.09
9	A	1452	1442	4.52
10	A	1447	1437	13.85
11	A	1434	1424	1.72
12	A	1363	1354	4.54
13	A	1358	1349	2.47
14	A	1242	1234	20.97
15	A	1237	1228	11.33
16	A	1143	1136	9.03
17	A	1061	1053	19.59
18	A	1016	1009	1.61
19	A	968	962	4.74
20	A	872	866	1.24
21	A	672	668	0.43
22	A	595	591	1.45
23	A	452	449	1.64
24	A	354	352	0.08
25	A	276	274	0.81
26	A	240	238	0.16
27	A	150	149	0.27
28	A	3052	3031	8.58
29	A	3048	3027	30.54
30	A	3021	3000	0.92
31	A	3013	2992	4.89
32	A	2960	2939	18.31
33	A	1441	1431	2.07
34	A	1438	1428	8.30
35	A	1429	1419	1.06
36	A	1345	1335	10.35
37	A	1286	1277	1.02
38	A	1222	1213	0.12
39	A	1099	1092	1.59
40	A	1003	996	0.07
41	A	924	918	0.45
42	A	900	894	0.82
43	A	770	765	3.48
44	A	309	307	1.58
45	A	232	231	0.08
46	A	221	220	0.00
47	A	64	63	0.95
48	A	50	50	0.87

Unscaled Zero Point Vibrational Energy (zpe) 34305.7 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 34069.0 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 PBEPBE/cc-pVTZ

A	B	C
0.15644	0.05130	0.04995

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.664	0.966	0.000
C2	1.481	0.003	0.000
C3	-1.390	-1.162	1.271
C4	-1.390	-1.162	-1.271
S5	-0.070	0.980	0.000
C6	-1.390	-0.313	0.000
H7	3.611	0.407	0.000
H8	-2.292	0.320	0.000
H9	-1.421	-0.534	2.170
H10	-1.421	-0.534	-2.170
H11	2.650	1.612	0.888
H12	2.650	1.612	-0.888
H13	1.508	-0.640	-0.891
H14	1.508	-0.640	0.891
H15	-2.265	-1.831	1.282
H16	-2.265	-1.831	-1.282
H17	-0.495	-1.798	1.327
H18	-0.495	-1.798	-1.327

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5260	4.7521	4.7521	2.7345	4.2513	1.0992	4.9979	4.8627	4.8627	1.0986	1.0986	2.1696	2.1696	5.8106	5.8106	4.4020	4.4020
C2	1.5260		3.3487	3.3487	1.8327	2.8879	2.1682	3.7856	3.6627	3.6627	2.1784	2.1784	1.0989	1.0989	4.3630	4.3630	2.9841	2.9841
C3	4.7521	3.3487		2.5423	2.8189	1.5287	5.3931	2.1509	1.0972	3.4982	4.9155	5.3553	3.6538	2.9696	1.1012	2.7809	1.0995	2.8208
C4	4.7521	3.3487	2.5423		2.8189	1.5287	5.3931	2.1509	3.4982	1.0972	5.3553	4.9155	2.9696	3.6538	2.7809	1.1012	2.8208	1.0995
S5	2.7345	1.8327	2.8189	2.8189		1.8475	3.7252	2.3175	2.9705	2.9705	2.9303	2.9303	2.4305	2.4305	3.7895	3.7895	3.1074	3.1074
C6	4.2513	2.8879	1.5287	1.5287	1.8475		5.0524	1.1018	2.1814	2.1814	4.5623	4.5623	3.0499	3.0499	2.1711	2.1711	2.1835	2.1835
H7	1.0992	2.1682	5.3931	5.3931	3.7252	5.0524		5.9031	5.5598	5.5598	1.7791	1.7791	2.5117	2.5117	6.4169	6.4169	4.8451	4.8451
H8	4.9979	3.7856	2.1509	2.1509	2.3175	1.1018	5.9031		2.4892	2.4892	5.1842	5.1842	4.0195	4.0195	2.5042	2.5042	3.0784	3.0784
H9	4.8627	3.6627	1.0972	3.4982	2.9705	2.1814	5.5598	2.4892		4.3399	4.7766	5.5251	4.2383	3.1980	1.7840	3.7834	1.7794	3.8322
H10	4.8627	3.6627	3.4982	1.0972	2.9705	2.1814	5.5598	2.4892	4.3399		5.5251	4.7766	3.1980	4.2383	3.7834	1.7840	3.8322	1.7794
H11	1.0986	2.1784	4.9155	5.3553	2.9303	4.5623	1.7791	5.1842	4.7766	5.5251		1.7768	3.0884	2.5240	6.0135	6.3811	4.6589	5.1402
H12	1.0986	2.1784	5.3553	4.9155	2.9303	4.5623	1.7791	5.1842	5.5251	4.7766	1.7768		2.5240	3.0884	6.3811	6.0135	5.1402	4.6589
H13	2.1696	1.0989	3.6538	2.9696	2.4305	3.0499	2.5117	4.0195	4.2383	3.1980	3.0884	2.5240		1.7826	4.5148	3.9763	3.2055	2.3545
H14	2.1696	1.0989	2.9696	3.6538	2.4305	3.0499	2.5117	4.0195	3.1980	4.2383	2.5240	3.0884	1.7826		3.9763	4.5148	2.3545	3.2055
H15	5.8106	4.3630	1.1012	2.7809	3.7895	2.1711	6.4169	2.5042	1.7840	3.7834	6.0135	6.3811	4.5148	3.9763		2.5648	1.7714	3.1537
H16	5.8106	4.3630	2.7809	1.1012	3.7895	2.1711	6.4169	2.5042	3.7834	1.7840	6.3811	6.0135	3.9763	4.5148	2.5648		3.1537	1.7714
H17	4.4020	2.9841	1.0995	2.8208	3.1074	2.1835	4.8451	3.0784	1.7794	3.8322	4.6589	5.1402	3.2055	2.3545	1.7714	3.1537		2.6543
H18	4.4020	2.9841	2.8208	1.0995	3.1074	2.1835	4.8451	3.0784	3.8322	1.7794	5.1402	4.6589	2.3545	3.2055	3.1537	1.7714	2.6543

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	108.661	C1	C2	H13	110.434
C1	C2	H14	110.434	C2	C1	H7	110.304
C2	C1	H11	111.152	C2	C1	H12	111.152
C2	S5	C6	103.387	C3	C6	C4	112.509
C3	C6	S5	112.872	C3	C6	H8	108.617
C4	C6	S5	112.872	C4	C6	H8	108.617
S5	C2	H13	109.447	S5	C2	H14	109.447
S5	C6	H8	100.521	C6	C3	H9	111.280
C6	C3	H15	110.224	C6	C3	H17	111.313
C6	C4	H10	111.280	C6	C4	H16	110.224
C6	C4	H18	111.313	H7	C1	H11	108.090
H7	C1	H12	108.090	H9	C3	H15	108.482
H9	C3	H17	108.200	H10	C4	H16	108.482
H10	C4	H18	108.200	H11	C1	H12	107.932
H13	C2	H14	108.404	H15	C3	H17	107.203
H16	C4	H18	107.203

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.291
2	C	-0.153
3	C	-0.272
4	C	-0.272
5	S	-0.103
6	C	-0.062
7	H	0.096
8	H	0.087
9	H	0.105
10	H	0.105
11	H	0.102
12	H	0.102
13	H	0.096
14	H	0.096
15	H	0.091
16	H	0.091
17	H	0.091
18	H	0.091

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

	x	y	z	Total
	0.123	-1.554	0.000	1.558
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.562	0.517	0.000
y	0.517	-49.648	0.000
z	0.000	0.000	-48.617

Traceless
	x	y	z
x	5.571	0.517	0.000
y	0.517	-3.559	0.000
z	0.000	0.000	-2.012

Polar
3z²-r²	-4.025
x²-y²	6.087
xy	0.517
xz	0.000
yz	0.000

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

	x	y	z
x	14.709	1.617	0.000
y	1.617	12.060	0.000
z	0.000	0.000	11.076

<r²> (average value of r²) Å²

<r²>	268.357
(<r²>)^1/2	16.382

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

using model chemistry: PBEPBE/cc-pVTZ

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: PBEPBE/cc-pVTZ

States and conformations

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