CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-593.038708
Energy at 298.15K	-593.051547
Nuclear repulsion energy	311.948362

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3016	25.56
2	A	3122	3003	21.02
3	A	3113	2995	49.46
4	A	3068	2952	17.67
5	A	3060	2944	3.83
6	A	3057	2941	21.32
7	A	3051	2935	23.40
8	A	1573	1514	6.89
9	A	1571	1512	11.57
10	A	1568	1509	9.72
11	A	1546	1487	4.88
12	A	1468	1413	7.22
13	A	1464	1408	5.07
14	A	1333	1283	21.18
15	A	1327	1276	10.71
16	A	1212	1166	9.91
17	A	1127	1084	28.09
18	A	1078	1037	1.42
19	A	977	940	3.17
20	A	882	849	1.58
21	A	679	653	0.58
22	A	606	583	1.94
23	A	468	451	2.39
24	A	377	363	0.10
25	A	296	284	1.01
26	A	256	246	0.17
27	A	165	159	0.30
28	A	3136	3017	19.16
29	A	3132	3013	23.13
30	A	3109	2990	3.06
31	A	3103	2985	0.12
32	A	3046	2930	13.00
33	A	1563	1503	6.31
34	A	1558	1499	5.64
35	A	1552	1493	0.39
36	A	1453	1398	12.54
37	A	1367	1315	0.77
38	A	1313	1263	0.51
39	A	1130	1087	2.29
40	A	1078	1037	0.00
41	A	985	948	1.84
42	A	963	926	0.59
43	A	824	793	6.36
44	A	328	316	1.31
45	A	246	237	0.03
46	A	237	228	0.03
47	A	82	79	1.88
48	A	54	52	0.25

Unscaled Zero Point Vibrational Energy (zpe) 35918.2 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 34553.3 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/3-21G*

A	B	C
0.15403	0.05115	0.04997

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.744	0.744	0.000
C2	1.464	-0.121	0.000
C3	-1.468	-1.057	1.277
C4	-1.468	-1.057	-1.277
S5	0.000	0.996	0.000
C6	-1.422	-0.193	0.000
H7	3.629	0.099	0.000
H8	-2.287	0.480	0.000
H9	-1.465	-0.428	2.171
H10	-1.465	-0.428	-2.171
H11	2.777	1.382	0.889
H12	2.777	1.382	-0.889
H13	1.445	-0.757	-0.890
H14	1.445	-0.757	0.890
H15	-2.376	-1.672	1.278
H16	-2.376	-1.672	-1.278
H17	-0.605	-1.731	1.320
H18	-0.605	-1.731	-1.320

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5442	4.7551	4.7551	2.7553	4.2694	1.0954	5.0381	4.8787	4.8787	1.0946	1.0946	2.1753	2.1753	5.8041	5.8041	4.3678	4.3678
C2	1.5442		3.3323	3.3323	1.8418	2.8868	2.1761	3.7997	3.6592	3.6592	2.1847	2.1847	1.0941	1.0941	4.3350	4.3350	2.9351	2.9351
C3	4.7551	3.3323		2.5532	2.8288	1.5422	5.3803	2.1603	1.0937	3.5046	4.9117	5.3537	3.6423	2.9536	1.0971	2.7801	1.0953	2.8177
C4	4.7551	3.3323	2.5532		2.8288	1.5422	5.3803	2.1603	3.5046	1.0937	5.3537	4.9117	2.9536	3.6423	2.7801	1.0971	2.8177	1.0953
S5	2.7553	1.8418	2.8288	2.8288		1.8537	3.7385	2.3449	2.9814	2.9814	2.9415	2.9415	2.4402	2.4402	3.7949	3.7949	3.0892	3.0892
C6	4.2694	2.8868	1.5422	1.5422	1.8537		5.0593	1.0973	2.1841	2.1841	4.5721	4.5721	3.0539	3.0539	2.1752	2.1752	2.1844	2.1844
H7	1.0954	2.1761	5.3803	5.3803	3.7385	5.0593		5.9290	5.5628	5.5628	1.7781	1.7781	2.5093	2.5093	6.3906	6.3906	4.7976	4.7976
H8	5.0381	3.7997	2.1603	2.1603	2.3449	1.0973	5.9290		2.4929	2.4929	5.2207	5.2207	4.0317	4.0317	2.5049	2.5049	3.0760	3.0760
H9	4.8787	3.6592	1.0937	3.5046	2.9814	2.1841	5.5628	2.4929		4.3420	4.7877	5.5351	4.2361	3.1968	1.7822	3.7780	1.7780	3.8240
H10	4.8787	3.6592	3.5046	1.0937	2.9814	2.1841	5.5628	2.4929	4.3420		5.5351	4.7877	3.1968	4.2361	3.7780	1.7822	3.8240	1.7780
H11	1.0946	2.1847	4.9117	5.3537	2.9415	4.5721	1.7781	5.2207	4.7877	5.5351		1.7771	3.0847	2.5207	6.0037	6.3707	4.6169	5.0996
H12	1.0946	2.1847	5.3537	4.9117	2.9415	4.5721	1.7781	5.2207	5.5351	4.7877	1.7771		2.5207	3.0847	6.3707	6.0037	5.0996	4.6169
H13	2.1753	1.0941	3.6423	2.9536	2.4402	3.0539	2.5093	4.0317	4.2361	3.1968	3.0847	2.5207		1.7792	4.4876	3.9486	3.1670	2.3095
H14	2.1753	1.0941	2.9536	3.6423	2.4402	3.0539	2.5093	4.0317	3.1968	4.2361	2.5207	3.0847	1.7792		3.9486	4.4876	2.3095	3.1670
H15	5.8041	4.3350	1.0971	2.7801	3.7949	2.1752	6.3906	2.5049	1.7822	3.7780	6.0037	6.3707	4.4876	3.9486		2.5558	1.7732	3.1449
H16	5.8041	4.3350	2.7801	1.0971	3.7949	2.1752	6.3906	2.5049	3.7780	1.7822	6.3707	6.0037	3.9486	4.4876	2.5558		3.1449	1.7732
H17	4.3678	2.9351	1.0953	2.8177	3.0892	2.1844	4.7976	3.0760	1.7780	3.8240	4.6169	5.0996	3.1670	2.3095	1.7732	3.1449		2.6397
H18	4.3678	2.9351	2.8177	1.0953	3.0892	2.1844	4.7976	3.0760	3.8240	1.7780	5.0996	4.6169	2.3095	3.1670	3.1449	1.7732	2.6397

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	108.607	C1	C2	H13	109.909
C1	C2	H14	109.909	C2	C1	H7	109.889
C2	C1	H11	110.617	C2	C1	H12	110.617
C2	S5	C6	102.735	C3	C6	C4	111.742
C3	C6	S5	112.493	C3	C6	H8	108.690
C4	C6	S5	112.493	C4	C6	H8	108.690
S5	C2	H13	109.803	S5	C2	H14	109.803
S5	C6	H8	102.180	C6	C3	H9	110.757
C6	C3	H15	109.859	C6	C3	H17	110.692
C6	C4	H10	110.757	C6	C4	H16	109.859
C6	C4	H18	110.692	H7	C1	H11	108.564
H7	C1	H12	108.564	H9	C3	H15	108.872
H9	C3	H17	108.636	H10	C4	H16	108.872
H10	C4	H18	108.636	H11	C1	H12	108.531
H13	C2	H14	108.801	H15	C3	H17	107.956
H16	C4	H18	107.956

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.573
2	C	-0.549
3	C	-0.544
4	C	-0.544
5	S	0.172
6	C	-0.403
7	H	0.197
8	H	0.225
9	H	0.205
10	H	0.205
11	H	0.207
12	H	0.207
13	H	0.214
14	H	0.214
15	H	0.191
16	H	0.191
17	H	0.192
18	H	0.192

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

	x	y	z	Total
	0.054	-1.694	0.000	1.695
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.847	0.219	0.000
y	0.219	-49.181	0.000
z	0.000	0.000	-48.057

Traceless
	x	y	z
x	5.772	0.219	0.000
y	0.219	-3.728	0.000
z	0.000	0.000	-2.044

Polar
3z²-r²	-4.087
x²-y²	6.334
xy	0.219
xz	0.000
yz	0.000

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

	x	y	z
x	12.054	1.035	0.000
y	1.035	9.336	0.000
z	0.000	0.000	8.501

<r²> (average value of r²) Å²

<r²>	268.489
(<r²>)^1/2	16.386

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

using model chemistry: B3LYP/3-21G*

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/3-21G*

States and conformations

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