CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-207.834015
Energy at 298.15K	-207.846593
Nuclear repulsion energy	219.840564

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3028	48.09
2	A	3130	3009	38.23
3	A	3123	3002	85.60
4	A	3082	2963	5.04
5	A	3080	2960	21.62
6	A	3043	2925	38.92
7	A	3038	2920	43.62
8	A	1530	1471	11.16
9	A	1528	1469	10.18
10	A	1522	1462	20.17
11	A	1510	1452	2.27
12	A	1443	1387	12.72
13	A	1440	1385	9.81
14	A	1313	1262	23.98
15	A	1308	1257	12.61
16	A	1197	1151	13.34
17	A	1112	1069	39.55
18	A	1072	1031	1.84
19	A	1013	973	9.72
20	A	899	865	2.32
21	A	646	621	2.54
22	A	574	552	3.57
23	A	456	438	2.43
24	A	365	351	0.34
25	A	284	273	1.44
26	A	248	238	0.10
27	A	155	149	0.42
28	A	3160	3037	57.78
29	A	3145	3023	32.58
30	A	3132	3011	0.34
31	A	3113	2992	1.34
32	A	3033	2915	22.76
33	A	1517	1458	0.19
34	A	1514	1456	15.17
35	A	1508	1449	0.82
36	A	1427	1372	20.44
37	A	1347	1295	0.88
38	A	1279	1229	0.88
39	A	1150	1106	3.97
40	A	1056	1015	0.10
41	A	972	935	0.30
42	A	949	913	3.41
43	A	810	779	8.60
44	A	314	301	1.15
45	A	234	225	0.04
46	A	218	210	0.02
47	A	66	63	1.68
48	A	38	36	0.85

Unscaled Zero Point Vibrational Energy (zpe) 35621.0 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 34238.9 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 B3LYP/LANL2DZ

A	B	C
0.15008	0.04925	0.04841

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.790	0.947	0.000
C2	1.514	0.089	0.000
C3	-1.496	-0.855	1.282
C4	-1.496	-0.855	-1.282
S5	0.000	1.240	0.000
C6	-1.463	-0.002	0.000
H7	3.678	0.301	0.000
H8	-2.320	0.683	0.000
H9	-1.488	-0.224	2.177
H10	-1.488	-0.224	-2.177
H11	2.834	1.589	0.888
H12	2.834	1.589	-0.888
H13	1.471	-0.544	-0.892
H14	1.471	-0.544	0.892
H15	-2.406	-1.472	1.300
H16	-2.406	-1.472	-1.300
H17	-0.636	-1.535	1.331
H18	-0.636	-1.535	-1.331

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5371	4.8226	4.8226	2.8050	4.3570	1.0984	5.1168	4.9402	4.9402	1.0968	1.0968	2.1808	2.1808	5.8771	5.8771	4.4343	4.4343
C2	1.5371		3.4052	3.4052	1.9019	2.9781	2.1746	3.8800	3.7213	3.7213	2.1866	2.1866	1.0948	1.0948	4.4156	4.4156	3.0051	3.0051
C3	4.8226	3.4052		2.5630	2.8761	1.5397	5.4547	2.1650	1.0957	3.5156	4.9883	5.4254	3.6915	3.0089	1.0998	2.8061	1.0975	2.8336
C4	4.8226	3.4052	2.5630		2.8761	1.5397	5.4547	2.1650	3.5156	1.0957	5.4254	4.9883	3.0089	3.6915	2.8061	1.0998	2.8336	1.0975
S5	2.8050	1.9019	2.8761	2.8761		1.9194	3.7962	2.3863	3.0160	3.0160	2.9907	2.9907	2.4786	2.4786	3.8521	3.8521	3.1428	3.1428
C6	4.3570	2.9781	1.5397	1.5397	1.9194		5.1499	1.0978	2.1883	2.1883	4.6676	4.6676	3.1140	3.1140	2.1774	2.1774	2.1919	2.1919
H7	1.0984	2.1746	5.4547	5.4547	3.7962	5.1499		6.0107	5.6305	5.6305	1.7773	1.7773	2.5260	2.5260	6.4697	6.4697	4.8736	4.8736
H8	5.1168	3.8800	2.1650	2.1650	2.3863	1.0978	6.0107		2.5009	2.5009	5.3086	5.3086	4.0836	4.0836	2.5185	2.5185	3.0868	3.0868
H9	4.9402	3.7213	1.0957	3.5156	3.0160	2.1883	5.6305	2.5009		4.3539	4.8610	5.6002	4.2752	3.2417	1.7808	3.8069	1.7775	3.8409
H10	4.9402	3.7213	3.5156	1.0957	3.0160	2.1883	5.6305	2.5009	4.3539		5.6002	4.8610	3.2417	4.2752	3.8069	1.7808	3.8409	1.7775
H11	1.0968	2.1866	4.9883	5.4254	2.9907	4.6676	1.7773	5.3086	4.8610	5.6002		1.7760	3.0945	2.5312	6.0833	6.4517	4.6899	5.1695
H12	1.0968	2.1866	5.4254	4.9883	2.9907	4.6676	1.7773	5.3086	5.6002	4.8610	1.7760		2.5312	3.0945	6.4517	6.0833	5.1695	4.6899
H13	2.1808	1.0948	3.6915	3.0089	2.4786	3.1140	2.5260	4.0836	4.2752	3.2417	3.0945	2.5312		1.7844	4.5501	4.0079	3.2195	2.3693
H14	2.1808	1.0948	3.0089	3.6915	2.4786	3.1140	2.5260	4.0836	3.2417	4.2752	2.5312	3.0945	1.7844		4.0079	4.5501	2.3693	3.2195
H15	5.8771	4.4156	1.0998	2.8061	3.8521	2.1774	6.4697	2.5185	1.7808	3.8069	6.0833	6.4517	4.5501	4.0079		2.6002	1.7720	3.1723
H16	5.8771	4.4156	2.8061	1.0998	3.8521	2.1774	6.4697	2.5185	3.8069	1.7808	6.4517	6.0833	4.0079	4.5501	2.6002		3.1723	1.7720
H17	4.4343	3.0051	1.0975	2.8336	3.1428	2.1919	4.8736	3.0868	1.7775	3.8409	4.6899	5.1695	3.2195	2.3693	1.7720	3.1723		2.6627
H18	4.4343	3.0051	2.8336	1.0975	3.1428	2.1919	4.8736	3.0868	3.8409	1.7775	5.1695	4.6899	2.3693	3.2195	3.1723	1.7720	2.6627

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	108.845	C1	C2	H13	110.795
C1	C2	H14	110.795	C2	C1	H7	110.086
C2	C1	H11	111.135	C2	C1	H12	111.135
C2	S5	C6	102.404	C3	C6	C4	112.678
C3	C6	S5	112.034	C3	C6	H8	109.197
C4	C6	S5	112.034	C4	C6	H8	109.197
S5	C2	H13	108.591	S5	C2	H14	108.591
S5	C6	H8	101.017	C6	C3	H9	111.155
C6	C3	H15	110.049	C6	C3	H17	111.325
C6	C4	H10	111.155	C6	C4	H16	110.049
C6	C4	H18	111.325	H7	C1	H11	108.126
H7	C1	H12	108.126	H9	C3	H15	108.412
H9	C3	H17	108.280	H10	C4	H16	108.412
H10	C4	H18	108.280	H11	C1	H12	108.123
H13	C2	H14	109.166	H15	C3	H17	107.497
H16	C4	H18	107.497

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.608
2	C	-0.545
3	C	-0.596
4	C	-0.596
5	S	0.118
6	C	-0.318
7	H	0.200
8	H	0.228
9	H	0.222
10	H	0.222
11	H	0.214
12	H	0.214
13	H	0.229
14	H	0.229
15	H	0.196
16	H	0.196
17	H	0.199
18	H	0.199

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

	x	y	z	Total
	0.029	-1.932	0.000	1.932
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.396	0.185	0.000
y	0.185	-49.432	0.000
z	0.000	0.000	-47.083

Traceless
	x	y	z
x	6.862	0.185	0.000
y	0.185	-5.193	0.000
z	0.000	0.000	-1.669

Polar
3z²-r²	-3.337
x²-y²	8.036
xy	0.185
xz	0.000
yz	0.000

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

	x	y	z
x	13.016	1.074	0.000
y	1.074	9.845	0.000
z	0.000	0.000	8.389

<r²> (average value of r²) Å²

<r²>	263.040
(<r²>)^1/2	16.218

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

using model chemistry: B3LYP/LANL2DZ

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: B3LYP/LANL2DZ

States and conformations

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