CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-595.923694
Energy at 298.15K
HF Energy	-595.923694
Nuclear repulsion energy	312.295192

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	3028	33.54
2	A'	3053	3009	29.87
3	A'	3045	3001	67.31
4	A'	2998	2955	24.78
5	A'	2994	2951	9.78
6	A'	2985	2942	33.95
7	A'	2981	2938	42.46
8	A'	1485	1464	3.88
9	A'	1479	1458	5.52
10	A'	1477	1456	12.81
11	A'	1464	1443	1.25
12	A'	1395	1375	3.41
13	A'	1389	1369	2.52
14	A'	1271	1253	29.73
15	A'	1269	1250	10.36
16	A'	1161	1145	9.55
17	A'	1079	1063	21.68
18	A'	1033	1018	0.36
19	A'	972	958	4.55
20	A'	870	857	1.87
21	A'	659	650	1.08
22	A'	588	580	2.73
23	A'	461	454	1.46
24	A'	366	361	0.16
25	A'	286	281	0.86
26	A'	254	250	0.06
27	A'	161	159	0.27
28	A"	3070	3025	3.87
29	A"	3067	3022	55.36
30	A"	3041	2997	4.04
31	A"	3037	2993	0.09
32	A"	2975	2932	22.34
33	A"	1471	1450	0.05
34	A"	1467	1446	10.06
35	A"	1458	1437	0.92
36	A"	1375	1355	7.90
37	A"	1311	1292	1.31
38	A"	1249	1231	0.10
39	A"	1103	1087	1.77
40	A"	1025	1010	0.16
41	A"	938	924	1.12
42	A"	920	907	0.36
43	A"	786	774	3.20
44	A"	318	314	1.57
45	A"	241	238	0.08
46	A"	231	228	0.00
47	A"	60	59	1.02
48	A"	8i	8i	0.89

Unscaled Zero Point Vibrational Energy (zpe) 34689.2 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 34189.7 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 B97D3/TZVP

A	B	C
0.15478	0.05116	0.05001

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.689	0.905	0.000
C2	1.476	-0.023	0.000
C3	-1.403	-1.142	1.271
C4	-1.403	-1.142	-1.271
S5	-0.061	0.996	0.000
C6	-1.403	-0.291	0.000
H7	3.614	0.316	0.000
H8	-2.299	0.342	0.000
H9	-1.416	-0.516	2.167
H10	-1.416	-0.516	-2.167
H11	2.694	1.548	0.887
H12	2.694	1.548	-0.887
H13	1.485	-0.663	-0.889
H14	1.485	-0.663	0.889
H15	-2.285	-1.795	1.287
H16	-2.285	-1.795	-1.287
H17	-0.518	-1.787	1.315
H18	-0.518	-1.787	-1.315

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5274	4.7487	4.7487	2.7521	4.2631	1.0964	5.0203	4.8549	4.8549	1.0954	1.0954	2.1674	2.1674	5.8045	5.8045	4.3890	4.3890
C2	1.5274		3.3399	3.3399	1.8446	2.8912	2.1649	3.7931	3.6476	3.6476	2.1768	2.1768	1.0947	1.0947	4.3525	4.3525	2.9694	2.9694
C3	4.7487	3.3399		2.5415	2.8261	1.5296	5.3769	2.1498	1.0940	3.4946	4.9162	5.3551	3.6372	2.9517	1.0980	2.7832	1.0958	2.8079
C4	4.7487	3.3399	2.5415		2.8261	1.5296	5.3769	2.1498	3.4946	1.0940	5.3551	4.9162	2.9517	3.6372	2.7832	1.0980	2.8079	1.0958
S5	2.7521	1.8446	2.8261	2.8261		1.8590	3.7379	2.3317	2.9694	2.9694	2.9467	2.9467	2.4352	2.4352	3.7939	3.7939	3.1121	3.1121
C6	4.2631	2.8912	1.5296	1.5296	1.8590		5.0535	1.0975	2.1788	2.1788	4.5773	4.5773	3.0437	3.0437	2.1674	2.1674	2.1797	2.1797
H7	1.0964	2.1649	5.3769	5.3769	3.7379	5.0535		5.9136	5.5402	5.5402	1.7750	1.7750	2.5065	2.5065	6.3967	6.3967	4.8196	4.8196
H8	5.0203	3.7931	2.1498	2.1498	2.3317	1.0975	5.9136		2.4922	2.4922	5.2131	5.2131	4.0145	4.0145	2.4946	2.4946	3.0718	3.0718
H9	4.8549	3.6476	1.0940	3.4946	2.9694	2.1788	5.5402	2.4922		4.3343	4.7742	5.5209	4.2160	3.1736	1.7799	3.7846	1.7752	3.8144
H10	4.8549	3.6476	3.4946	1.0940	2.9694	2.1788	5.5402	2.4922	4.3343		5.5209	4.7742	3.1736	4.2160	3.7846	1.7799	3.8144	1.7752
H11	1.0954	2.1768	4.9162	5.3551	2.9467	4.5773	1.7750	5.2131	4.7742	5.5209		1.7735	3.0824	2.5198	6.0110	6.3794	4.6503	5.1273
H12	1.0954	2.1768	5.3551	4.9162	2.9467	4.5773	1.7750	5.2131	5.5209	4.7742	1.7735		2.5198	3.0824	6.3794	6.0110	5.1273	4.6503
H13	2.1674	1.0947	3.6372	2.9517	2.4352	3.0437	2.5065	4.0145	4.2160	3.1736	3.0824	2.5198		1.7772	4.4975	3.9565	3.1829	2.3361
H14	2.1674	1.0947	2.9517	3.6372	2.4352	3.0437	2.5065	4.0145	3.1736	4.2160	2.5198	3.0824	1.7772		3.9565	4.4975	2.3361	3.1829
H15	5.8045	4.3525	1.0980	2.7832	3.7939	2.1674	6.3967	2.4946	1.7799	3.7846	6.0110	6.3794	4.4975	3.9565		2.5736	1.7676	3.1452
H16	5.8045	4.3525	2.7832	1.0980	3.7939	2.1674	6.3967	2.4946	3.7846	1.7799	6.3794	6.0110	3.9565	4.4975	2.5736		3.1452	1.7676
H17	4.3890	2.9694	1.0958	2.8079	3.1121	2.1797	4.8196	3.0718	1.7752	3.8144	4.6503	5.1273	3.1829	2.3361	1.7676	3.1452		2.6298
H18	4.3890	2.9694	2.8079	1.0958	3.1121	2.1797	4.8196	3.0718	3.8144	1.7752	5.1273	4.6503	2.3361	3.1829	3.1452	1.7676	2.6298

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	109.040	C1	C2	H13	110.408
C1	C2	H14	110.408	C2	C1	H7	110.106
C2	C1	H11	111.116	C2	C1	H12	111.116
C2	S5	C6	102.641	C3	C6	C4	112.357
C3	C6	S5	112.666	C3	C6	H8	108.719
C4	C6	S5	112.666	C4	C6	H8	108.719
S5	C2	H13	109.217	S5	C2	H14	109.217
S5	C6	H8	100.973	C6	C3	H9	111.209
C6	C3	H15	110.069	C6	C3	H17	111.168
C6	C4	H10	111.209	C6	C4	H16	110.069
C6	C4	H18	111.168	H7	C1	H11	108.151
H7	C1	H12	108.151	H9	C3	H15	108.590
H9	C3	H17	108.323	H10	C4	H16	108.590
H10	C4	H18	108.323	H11	C1	H12	108.093
H13	C2	H14	108.527	H15	C3	H17	107.361
H16	C4	H18	107.361

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.338
2	C	-0.249
3	C	-0.349
4	C	-0.349
5	S	-0.056
6	C	-0.094
7	H	0.113
8	H	0.140
9	H	0.128
10	H	0.128
11	H	0.118
12	H	0.118
13	H	0.127
14	H	0.127
15	H	0.108
16	H	0.108
17	H	0.110
18	H	0.110

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

	x	y	z	Total
	0.112	-1.631	0.000	1.635
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.446	0.398	0.000
y	0.398	-49.675	0.000
z	0.000	0.000	-48.574

Traceless
	x	y	z
x	5.678	0.398	0.000
y	0.398	-3.665	0.000
z	0.000	0.000	-2.013

Polar
3z²-r²	-4.026
x²-y²	6.229
xy	0.398
xz	0.000
yz	0.000

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

	x	y	z
x	14.354	1.399	0.000
y	1.399	11.711	0.000
z	0.000	0.000	10.721

<r²> (average value of r²) Å²

<r²>	268.614
(<r²>)^1/2	16.389

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

using model chemistry: B97D3/TZVP

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: B97D3/TZVP

States and conformations

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