CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-595.900302
Energy at 298.15K	-595.912881
Nuclear repulsion energy	307.897870

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3028	49.44
2	A	3130	3009	38.51
3	A	3123	3002	85.93
4	A	3083	2964	3.48
5	A	3080	2961	22.58
6	A	3043	2925	39.10
7	A	3038	2920	43.89
8	A	1530	1471	11.09
9	A	1528	1469	9.91
10	A	1521	1462	20.10
11	A	1510	1452	2.23
12	A	1443	1387	12.48
13	A	1440	1385	9.96
14	A	1312	1262	23.05
15	A	1306	1256	13.12
16	A	1197	1151	13.70
17	A	1112	1069	39.37
18	A	1073	1031	1.93
19	A	1012	973	10.21
20	A	899	864	2.62
21	A	643	618	3.06
22	A	573	551	3.88
23	A	456	438	2.72
24	A	365	351	0.34
25	A	284	273	1.38
26	A	247	237	0.11
27	A	155	149	0.40
28	A	3160	3038	56.29
29	A	3144	3023	31.94
30	A	3132	3011	0.50
31	A	3113	2992	1.16
32	A	3033	2915	23.48
33	A	1516	1458	0.01
34	A	1514	1456	15.73
35	A	1507	1449	0.92
36	A	1427	1372	21.05
37	A	1348	1296	0.82
38	A	1279	1229	0.66
39	A	1151	1107	3.75
40	A	1056	1015	0.20
41	A	972	935	0.38
42	A	949	913	3.09
43	A	812	780	7.81
44	A	314	302	1.29
45	A	235	226	0.03
46	A	218	209	0.01
47	A	66	63	1.62
48	A	37	36	0.89

Unscaled Zero Point Vibrational Energy (zpe) 35617.0 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 34238.6 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 B3LYP/SDD

A	B	C
0.15063	0.04941	0.04849

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.784	0.740	0.000
C2	1.512	-0.123	0.000
C3	-1.494	-1.069	1.282
C4	-1.494	-1.069	-1.282
S5	0.000	1.021	0.000
C6	-1.460	-0.217	0.000
H7	3.676	0.100	0.000
H8	-2.316	0.471	0.000
H9	-1.484	-0.436	2.177
H10	-1.484	-0.436	-2.177
H11	2.825	1.383	0.888
H12	2.825	1.383	-0.888
H13	1.472	-0.756	-0.892
H14	1.472	-0.756	0.892
H15	-2.404	-1.685	1.302
H16	-2.404	-1.685	-1.302
H17	-0.634	-1.749	1.332
H18	-0.634	-1.749	-1.332

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5368	4.8180	4.8180	2.7978	4.3505	1.0985	5.1068	4.9333	4.9333	1.0968	1.0968	2.1807	2.1807	5.8732	5.8732	4.4325	4.4325
C2	1.5368		3.4021	3.4021	1.8965	2.9741	2.1748	3.8741	3.7169	3.7169	2.1862	2.1862	1.0947	1.0947	4.4132	4.4132	3.0035	3.0035
C3	4.8180	3.4021		2.5635	2.8708	1.5393	5.4527	2.1652	1.0957	3.5156	4.9817	5.4194	3.6906	3.0077	1.0998	2.8079	1.0976	2.8340
C4	4.8180	3.4021	2.5635		2.8708	1.5393	5.4527	2.1652	3.5156	1.0957	5.4194	4.9817	3.0077	3.6906	2.8079	1.0998	2.8340	1.0976
S5	2.7978	1.8965	2.8708	2.8708		1.9144	3.7896	2.3805	3.0108	3.0108	2.9833	2.9833	2.4741	2.4741	3.8472	3.8472	3.1378	3.1378
C6	4.3505	2.9741	1.5393	1.5393	1.9144		5.1457	1.0977	2.1877	2.1877	4.6594	4.6594	3.1121	3.1121	2.1778	2.1778	2.1914	2.1914
H7	1.0985	2.1748	5.4527	5.4527	3.7896	5.1457		6.0032	5.6259	5.6259	1.7775	1.7775	2.5267	2.5267	6.4690	6.4690	4.8744	4.8744
H8	5.1068	3.8741	2.1652	2.1652	2.3805	1.0977	6.0032		2.5003	2.5003	5.2962	5.2962	4.0804	4.0804	2.5201	2.5201	3.0867	3.0867
H9	4.9333	3.7169	1.0957	3.5156	3.0108	2.1877	5.6259	2.5003		4.3531	4.8517	5.5920	4.2731	3.2390	1.7809	3.8087	1.7775	3.8408
H10	4.9333	3.7169	3.5156	1.0957	3.0108	2.1877	5.6259	2.5003	4.3531		5.5920	4.8517	3.2390	4.2731	3.8087	1.7809	3.8408	1.7775
H11	1.0968	2.1862	4.9817	5.4194	2.9833	4.6594	1.7775	5.2962	4.8517	5.5920		1.7760	3.0942	2.5308	6.0771	6.4463	4.6867	5.1667
H12	1.0968	2.1862	5.4194	4.9817	2.9833	4.6594	1.7775	5.2962	5.5920	4.8517	1.7760		2.5308	3.0942	6.4463	6.0771	5.1667	4.6867
H13	2.1807	1.0947	3.6906	3.0077	2.4741	3.1121	2.5267	4.0804	4.2731	3.2390	3.0942	2.5308		1.7846	4.5502	4.0072	3.2195	2.3691
H14	2.1807	1.0947	3.0077	3.6906	2.4741	3.1121	2.5267	4.0804	3.2390	4.2731	2.5308	3.0942	1.7846		4.0072	4.5502	2.3691	3.2195
H15	5.8732	4.4132	1.0998	2.8079	3.8472	2.1778	6.4690	2.5201	1.7809	3.8087	6.0771	6.4463	4.5502	4.0072		2.6038	1.7719	3.1739
H16	5.8732	4.4132	2.8079	1.0998	3.8472	2.1778	6.4690	2.5201	3.8087	1.7809	6.4463	6.0771	4.0072	4.5502	2.6038		3.1739	1.7719
H17	4.4325	3.0035	1.0976	2.8340	3.1378	2.1914	4.8744	3.0867	1.7775	3.8408	4.6867	5.1667	3.2195	2.3691	1.7719	3.1739		2.6631
H18	4.4325	3.0035	2.8340	1.0976	3.1378	2.1914	4.8744	3.0867	3.8408	1.7775	5.1667	4.6867	2.3691	3.2195	3.1739	1.7719	2.6631

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	108.704	C1	C2	H13	110.813
C1	C2	H14	110.813	C2	C1	H7	110.117
C2	C1	H11	111.115	C2	C1	H12	111.115
C2	S5	C6	102.599	C3	C6	C4	112.744
C3	C6	S5	111.994	C3	C6	H8	109.240
C4	C6	S5	111.994	C4	C6	H8	109.240
S5	C2	H13	108.627	S5	C2	H14	108.627
S5	C6	H8	100.932	C6	C3	H9	111.130
C6	C3	H15	110.101	C6	C3	H17	111.315
C6	C4	H10	111.130	C6	C4	H16	110.101
C6	C4	H18	111.315	H7	C1	H11	108.134
H7	C1	H12	108.134	H9	C3	H15	108.413
H9	C3	H17	108.273	H10	C4	H16	108.413
H10	C4	H18	108.273	H11	C1	H12	108.118
H13	C2	H14	109.201	H15	C3	H17	107.486
H16	C4	H18	107.486

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.601
2	C	-0.546
3	C	-0.591
4	C	-0.591
5	S	0.125
6	C	-0.317
7	H	0.198
8	H	0.226
9	H	0.219
10	H	0.219
11	H	0.212
12	H	0.212
13	H	0.226
14	H	0.226
15	H	0.193
16	H	0.193
17	H	0.198
18	H	0.198

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

	x	y	z	Total
	0.021	-1.859	0.000	1.859
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.241	0.169	0.000
y	0.169	-49.177	0.000
z	0.000	0.000	-47.713

Traceless
	x	y	z
x	6.204	0.169	0.000
y	0.169	-4.200	0.000
z	0.000	0.000	-2.005

Polar
3z²-r²	-4.009
x²-y²	6.936
xy	0.169
xz	0.000
yz	0.000

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

	x	y	z
x	12.993	1.089	0.000
y	1.089	9.718	0.000
z	0.000	0.000	8.573

<r²> (average value of r²) Å²

<r²>	275.418
(<r²>)^1/2	16.596

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

using model chemistry: B3LYP/SDD

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/SDD

States and conformations

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