CCCBDB calculation results Page

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

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-596.068194
Energy at 298.15K	-596.080885
HF Energy	-596.068194
Nuclear repulsion energy	313.413621

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	2995	27.61
2	A'	3096	2980	24.45
3	A'	3086	2971	57.10
4	A'	3043	2929	24.09
5	A'	3034	2921	29.11
6	A'	3034	2920	5.45
7	A'	3029	2915	34.49
8	A'	1509	1453	4.36
9	A'	1505	1449	3.62
10	A'	1502	1446	13.82
11	A'	1491	1435	1.66
12	A'	1422	1369	3.34
13	A'	1416	1363	2.08
14	A'	1297	1248	27.22
15	A'	1294	1246	7.36
16	A'	1185	1141	8.43
17	A'	1097	1056	18.60
18	A'	1049	1010	0.25
19	A'	990	953	3.30
20	A'	889	855	1.24
21	A'	686	660	0.64
22	A'	606	583	1.65
23	A'	467	449	1.30
24	A'	369	355	0.07
25	A'	287	276	0.73
26	A'	248	239	0.09
27	A'	155	149	0.24
28	A"	3109	2993	0.78
29	A"	3107	2991	46.03
30	A"	3082	2966	3.29
31	A"	3078	2962	0.33
32	A"	3024	2911	18.06
33	A"	1496	1440	1.29
34	A"	1493	1437	8.93
35	A"	1486	1430	1.07
36	A"	1403	1351	8.15
37	A"	1337	1287	0.78
38	A"	1269	1222	0.04
39	A"	1123	1081	1.53
40	A"	1044	1005	0.16
41	A"	956	921	0.58
42	A"	936	901	0.49
43	A"	797	767	2.86
44	A"	321	309	1.46
45	A"	238	229	0.08
46	A"	228	220	0.00
47	A"	65	63	1.17
48	A"	50	48	0.67

Unscaled Zero Point Vibrational Energy (zpe) 35267.8 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 33948.8 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/Def2TZVPP

A	B	C
0.15775	0.05130	0.04990

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.092	2.855	0.000
C2	0.548	1.398	0.000
C3	0.548	-1.750	1.271
C4	0.548	-1.750	-1.271
S5	-0.916	0.306	0.000
C6	-0.228	-1.405	0.000
H7	0.955	3.523	0.000
H8	-1.148	-1.996	0.000
H9	-0.038	-1.536	2.164
H10	-0.038	-1.536	-2.164
H11	-0.508	3.079	0.882
H12	-0.508	3.079	-0.882
H13	1.155	1.198	-0.883
H14	1.155	1.198	0.883
H15	0.810	-2.811	1.279
H16	0.810	-2.811	-1.279
H17	1.481	-1.188	1.334
H18	1.481	-1.188	-1.334

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5269	4.7987	4.7987	2.7407	4.2721	1.0913	5.0069	4.8968	4.8968	1.0903	1.0903	2.1576	2.1576	5.8525	5.8525	4.4778	4.4778
C2	1.5269		3.3946	3.3946	1.8263	2.9085	2.1635	3.7939	3.6922	3.6922	2.1730	2.1730	1.0896	1.0896	4.4063	4.4063	3.0550	3.0550
C3	4.7987	3.3946		2.5429	2.8264	1.5293	5.4388	2.1340	1.0892	3.4918	4.9586	5.3920	3.7008	3.0341	1.0929	2.7743	1.0903	2.8233
C4	4.7987	3.3946	2.5429		2.8264	1.5293	5.4388	2.1340	3.4918	1.0892	5.3920	4.9586	3.0341	3.7008	2.7743	1.0929	2.8233	1.0903
S5	2.7407	1.8263	2.8264	2.8264		1.8445	3.7211	2.3140	2.9745	2.9745	2.9383	2.9383	2.4211	2.4211	3.7856	3.7856	3.1233	3.1233
C6	4.2721	2.9085	1.5293	1.5293	1.8445		5.0680	1.0928	2.1764	2.1764	4.5789	4.5789	3.0769	3.0769	2.1654	2.1654	2.1786	2.1786
H7	1.0913	2.1635	5.4388	5.4388	3.7211	5.0680		5.9058	5.5908	5.5908	1.7653	1.7653	2.4950	2.4950	6.4629	6.4629	4.9237	4.9237
H8	5.0069	3.7939	2.1340	2.1340	2.3140	1.0928	5.9058		2.4752	2.4752	5.1909	5.1909	4.0349	4.0349	2.4761	2.4761	3.0561	3.0561
H9	4.8968	3.6922	1.0892	3.4918	2.9745	2.1764	5.5908	2.4752		4.3281	4.8128	5.5497	4.2635	3.2459	1.7689	3.7678	1.7655	3.8289
H10	4.8968	3.6922	3.4918	1.0892	2.9745	2.1764	5.5908	2.4752	4.3281		5.5497	4.8128	3.2459	4.2635	3.7678	1.7689	3.8289	1.7655
H11	1.0903	2.1730	4.9586	5.3920	2.9383	4.5789	1.7653	5.1909	4.8128	5.5497		1.7641	3.0694	2.5112	6.0489	6.4109	4.7294	5.2032
H12	1.0903	2.1730	5.3920	4.9586	2.9383	4.5789	1.7653	5.1909	5.5497	4.8128	1.7641		2.5112	3.0694	6.4109	6.0489	5.2032	4.7294
H13	2.1576	1.0896	3.7008	3.0341	2.4211	3.0769	2.4950	4.0349	4.2635	3.2459	3.0694	2.5112		1.7656	4.5671	4.0427	3.2724	2.4495
H14	2.1576	1.0896	3.0341	3.7008	2.4211	3.0769	2.4950	4.0349	3.2459	4.2635	2.5112	3.0694	1.7656		4.0427	4.5671	2.4495	3.2724
H15	5.8525	4.4063	1.0929	2.7743	3.7856	2.1654	6.4629	2.4761	1.7689	3.7678	6.0489	6.4109	4.5671	4.0427		2.5570	1.7570	3.1476
H16	5.8525	4.4063	2.7743	1.0929	3.7856	2.1654	6.4629	2.4761	3.7678	1.7689	6.4109	6.0489	4.0427	4.5671	2.5570		3.1476	1.7570
H17	4.4778	3.0550	1.0903	2.8233	3.1233	2.1786	4.9237	3.0561	1.7655	3.8289	4.7294	5.2032	3.2724	2.4495	1.7570	3.1476		2.6672
H18	4.4778	3.0550	2.8233	1.0903	3.1233	2.1786	4.9237	3.0561	3.8289	1.7655	5.2032	4.7294	2.4495	3.2724	3.1476	1.7570	2.6672

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	109.314	C1	C2	H13	109.972
C1	C2	H14	109.972	C2	C1	H7	110.342
C2	C1	H11	111.154	C2	C1	H12	111.154
C2	S5	C6	104.810	C3	C6	C4	112.487
C3	C6	S5	113.481	C3	C6	H8	107.786
C4	C6	S5	113.481	C4	C6	H8	107.786
S5	C2	H13	109.668	S5	C2	H14	109.668
S5	C6	H8	100.840	C6	C3	H9	111.325
C6	C3	H15	110.225	C6	C3	H17	111.440
C6	C4	H10	111.325	C6	C4	H16	110.225
C6	C4	H18	111.440	H7	C1	H11	108.034
H7	C1	H12	108.034	H9	C3	H15	108.320
H9	C3	H17	108.201	H10	C4	H16	108.320
H10	C4	H18	108.201	H11	C1	H12	107.999
H13	C2	H14	108.231	H15	C3	H17	107.180
H16	C4	H18	107.180

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.254
2	C	-0.136
3	C	-0.265
4	C	-0.265
5	S	-0.153
6	C	0.063
7	H	0.082
8	H	0.071
9	H	0.094
10	H	0.094
11	H	0.091
12	H	0.091
13	H	0.090
14	H	0.090
15	H	0.082
16	H	0.082
17	H	0.073
18	H	0.073

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

	x	y	z	Total
	0.138	-1.560	0.000	1.566
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.731	0.508	0.000
y	0.508	-49.817	0.000
z	0.000	0.000	-48.727

Traceless
	x	y	z
x	5.541	0.508	0.000
y	0.508	-3.588	0.000
z	0.000	0.000	-1.953

Polar
3z²-r²	-3.906
x²-y²	6.086
xy	0.508
xz	0.000
yz	0.000

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

	x	y	z
x	14.322	1.507	0.000
y	1.507	11.825	0.000
z	0.000	0.000	10.925

<r²> (average value of r²) Å²

<r²>	268.207
(<r²>)^1/2	16.377

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

using model chemistry: B3LYP/Def2TZVPP

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/Def2TZVPP

States and conformations

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