CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-595.966753
Energy at 298.15K
HF Energy	-595.966753
Nuclear repulsion energy	314.356050

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3002	27.02
2	A'	3133	2992	23.01
3	A'	3121	2981	60.42
4	A'	3077	2939	1.00
5	A'	3074	2936	23.49
6	A'	3056	2919	27.65
7	A'	3051	2914	29.17
8	A'	1515	1447	11.29
9	A'	1505	1437	14.47
10	A'	1503	1435	2.24
11	A'	1491	1424	1.87
12	A'	1430	1366	7.47
13	A'	1426	1362	2.82
14	A'	1320	1261	17.98
15	A'	1304	1245	17.30
16	A'	1196	1142	7.33
17	A'	1110	1061	21.37
18	A'	1065	1017	1.11
19	A'	1011	966	4.07
20	A'	910	869	0.98
21	A'	710	678	0.77
22	A'	631	603	2.32
23	A'	479	457	1.15
24	A'	380	363	0.15
25	A'	299	286	0.85
26	A'	247	236	0.10
27	A'	171	163	0.18
28	A"	3143	3001	9.09
29	A"	3140	2999	36.89
30	A"	3120	2980	1.03
31	A"	3114	2974	0.05
32	A"	3047	2910	18.25
33	A"	1504	1436	9.10
34	A"	1494	1427	1.04
35	A"	1490	1423	2.85
36	A"	1413	1349	11.80
37	A"	1349	1288	0.09
38	A"	1284	1227	0.12
39	A"	1141	1090	1.25
40	A"	1059	1011	0.03
41	A"	968	925	0.53
42	A"	944	902	0.86
43	A"	797	761	3.28
44	A"	331	316	1.57
45	A"	244	233	0.13
46	A"	218	208	0.00
47	A"	86	82	1.49
48	A"	47i	45i	0.65

Unscaled Zero Point Vibrational Energy (zpe) 35598.7 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 33996.7 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 wB97X-D/TZVP

A	B	C
0.15629	0.05196	0.05081

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.662	0.975	0.000
C2	1.477	0.018	0.000
C3	-1.384	-1.170	1.265
C4	-1.384	-1.170	-1.265
S5	-0.076	0.978	0.000
C6	-1.384	-0.318	0.000
H7	3.600	0.416	0.000
H8	-2.292	0.291	0.000
H9	-1.409	-0.548	2.161
H10	-1.409	-0.548	-2.161
H11	2.649	1.615	0.883
H12	2.649	1.615	-0.883
H13	1.513	-0.619	-0.884
H14	1.513	-0.619	0.884
H15	-2.257	-1.828	1.276
H16	-2.257	-1.828	-1.276
H17	-0.498	-1.806	1.314
H18	-0.498	-1.806	-1.314

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5235	4.7512	4.7512	2.7384	4.2480	1.0917	5.0008	4.8542	4.8542	1.0911	1.0911	2.1548	2.1548	5.8036	5.8036	4.4099	4.4099
C2	1.5235		3.3464	3.3464	1.8265	2.8810	2.1597	3.7787	3.6495	3.6495	2.1694	2.1694	1.0903	1.0903	4.3563	4.3563	2.9922	2.9922
C3	4.7512	3.3464		2.5310	2.8152	1.5253	5.3811	2.1349	1.0901	3.4821	4.9160	5.3516	3.6498	2.9741	1.0932	2.7663	1.0917	2.8005
C4	4.7512	3.3464	2.5310		2.8152	1.5253	5.3811	2.1349	3.4821	1.0901	5.3516	4.9160	2.9741	3.6498	2.7663	1.0932	2.8005	1.0917
S5	2.7384	1.8265	2.8152	2.8152		1.8415	3.7188	2.3196	2.9621	2.9621	2.9348	2.9348	2.4211	2.4211	3.7758	3.7758	3.1072	3.1072
C6	4.2480	2.8810	1.5253	1.5253	1.8415		5.0378	1.0927	2.1730	2.1730	4.5590	4.5590	3.0447	3.0447	2.1606	2.1606	2.1735	2.1735
H7	1.0917	2.1597	5.3811	5.3811	3.7188	5.0378		5.8928	5.5395	5.5395	1.7672	1.7672	2.4912	2.4912	6.4004	6.4004	4.8432	4.8432
H8	5.0008	3.7787	2.1349	2.1349	2.3196	1.0927	5.8928		2.4801	2.4801	5.1907	5.1907	4.0112	4.0112	2.4731	2.4731	3.0558	3.0558
H9	4.8542	3.6495	1.0901	3.4821	2.9621	2.1730	5.5395	2.4801		4.3212	4.7726	5.5148	4.2211	3.1901	1.7719	3.7636	1.7686	3.8058
H10	4.8542	3.6495	3.4821	1.0901	2.9621	2.1730	5.5395	2.4801	4.3212		5.5148	4.7726	3.1901	4.2211	3.7636	1.7719	3.8058	1.7686
H11	1.0911	2.1694	4.9160	5.3516	2.9348	4.5590	1.7672	5.1907	4.7726	5.5148		1.7670	3.0671	2.5065	6.0064	6.3706	4.6683	5.1416
H12	1.0911	2.1694	5.3516	4.9160	2.9348	4.5590	1.7672	5.1907	5.5148	4.7726	1.7670		2.5065	3.0671	6.3706	6.0064	5.1416	4.6683
H13	2.1548	1.0903	3.6498	2.9741	2.4211	3.0447	2.4912	4.0112	4.2211	3.1901	3.0671	2.5065		1.7683	4.5104	3.9789	3.2073	2.3748
H14	2.1548	1.0903	2.9741	3.6498	2.4211	3.0447	2.4912	4.0112	3.1901	4.2211	2.5065	3.0671	1.7683		3.9789	4.5104	2.3748	3.2073
H15	5.8036	4.3563	1.0932	2.7663	3.7758	2.1606	6.4004	2.4731	1.7719	3.7636	6.0064	6.3706	4.5104	3.9789		2.5514	1.7594	3.1306
H16	5.8036	4.3563	2.7663	1.0932	3.7758	2.1606	6.4004	2.4731	3.7636	1.7719	6.3706	6.0064	3.9789	4.5104	2.5514		3.1306	1.7594
H17	4.4099	2.9922	1.0917	2.8005	3.1072	2.1735	4.8432	3.0558	1.7686	3.8058	4.6683	5.1416	3.2073	2.3748	1.7594	3.1306		2.6279
H18	4.4099	2.9922	2.8005	1.0917	3.1072	2.1735	4.8432	3.0558	3.8058	1.7686	5.1416	4.6683	2.3748	3.2073	3.1306	1.7594	2.6279

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	109.327	C1	C2	H13	109.952
C1	C2	H14	109.952	C2	C1	H7	110.256
C2	C1	H11	111.059	C2	C1	H12	111.059
C2	S5	C6	103.525	C3	C6	C4	112.125
C3	C6	S5	113.140	C3	C6	H8	108.125
C4	C6	S5	113.140	C4	C6	H8	108.125
S5	C2	H13	109.612	S5	C2	H14	109.612
S5	C6	H8	101.396	C6	C3	H9	111.278
C6	C3	H15	110.106	C6	C3	H17	111.231
C6	C4	H10	111.278	C6	C4	H16	110.106
C6	C4	H18	111.231	H7	C1	H11	108.113
H7	C1	H12	108.113	H9	C3	H15	108.501
H9	C3	H17	108.319	H10	C4	H16	108.501
H10	C4	H18	108.319	H11	C1	H12	108.131
H13	C2	H14	108.372	H15	C3	H17	107.275
H16	C4	H18	107.275

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.376
2	C	-0.272
3	C	-0.398
4	C	-0.398
5	S	-0.042
6	C	-0.108
7	H	0.124
8	H	0.162
9	H	0.144
10	H	0.144
11	H	0.130
12	H	0.130
13	H	0.136
14	H	0.136
15	H	0.123
16	H	0.123
17	H	0.121
18	H	0.121

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

	x	y	z	Total
	0.110	-1.707	0.000	1.710
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.970	0.479	0.000
y	0.479	-49.595	0.000
z	0.000	0.000	-48.295

Traceless
	x	y	z
x	5.975	0.479	0.000
y	0.479	-3.963	0.000
z	0.000	0.000	-2.012

Polar
3z²-r²	-4.024
x²-y²	6.625
xy	0.479
xz	0.000
yz	0.000

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

	x	y	z
x	13.592	1.190	0.000
y	1.190	11.255	0.000
z	0.000	0.000	10.274

<r²> (average value of r²) Å²

<r²>	265.021
(<r²>)^1/2	16.279

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

using model chemistry: wB97X-D/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: wB97X-D/TZVP

States and conformations

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