CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-595.860564
Energy at 298.15K	-595.873269
Nuclear repulsion energy	314.014503

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3020	22.67
2	A	3128	3007	19.15
3	A	3115	2994	52.11
4	A	3057	2939	22.19
5	A	3052	2934	6.22
6	A	3049	2931	25.37
7	A	3042	2924	26.74
8	A	1500	1442	3.54
9	A	1497	1439	5.94
10	A	1492	1435	9.42
11	A	1479	1422	2.28
12	A	1408	1354	3.10
13	A	1401	1347	1.24
14	A	1289	1239	25.88
15	A	1284	1234	14.98
16	A	1182	1137	8.13
17	A	1095	1052	19.52
18	A	1048	1007	1.29
19	A	999	960	4.09
20	A	905	870	0.90
21	A	705	678	0.47
22	A	622	598	1.54
23	A	462	444	1.57
24	A	364	350	0.06
25	A	285	274	0.92
26	A	249	239	0.21
27	A	158	152	0.26
28	A	3140	3018	0.40
29	A	3138	3017	34.38
30	A	3110	2990	1.75
31	A	3105	2985	3.43
32	A	3038	2921	17.32
33	A	1486	1429	2.82
34	A	1482	1425	5.49
35	A	1475	1418	0.63
36	A	1389	1336	7.10
37	A	1327	1276	1.03
38	A	1263	1214	0.11
39	A	1135	1091	1.26
40	A	1035	995	0.00
41	A	953	916	0.09
42	A	925	889	1.18
43	A	791	760	3.66
44	A	321	308	1.58
45	A	239	230	0.06
46	A	227	218	0.02
47	A	72	69	1.08
48	A	50	48	0.91

Unscaled Zero Point Vibrational Energy (zpe) 35353.3 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 33988.6 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 B3PW91/6-31G(2df,p)

A	B	C
0.15773	0.05173	0.05030

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.719	0.769	0.000
C2	1.468	-0.102	0.000
C3	-1.465	-1.054	1.269
C4	-1.465	-1.054	-1.269
S5	0.000	0.975	0.000
C6	-1.400	-0.208	0.000
H7	3.616	0.142	0.000
H8	-2.252	0.483	0.000
H9	-1.446	-0.429	2.164
H10	-1.446	-0.429	-2.164
H11	2.753	1.412	0.885
H12	2.753	1.412	-0.885
H13	1.454	-0.742	-0.887
H14	1.454	-0.742	0.887
H15	-2.386	-1.649	1.280
H16	-2.386	-1.649	-1.280
H17	-0.626	-1.755	1.324
H18	-0.626	-1.755	-1.324

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5245	4.7377	4.7377	2.7270	4.2338	1.0947	4.9800	4.8448	4.8448	1.0941	1.0941	2.1616	2.1616	5.7927	5.7927	4.3953	4.3953
C2	1.5245		3.3349	3.3349	1.8202	2.8702	2.1621	3.7662	3.6449	3.6449	2.1737	2.1737	1.0942	1.0942	4.3463	4.3463	2.9788	2.9788
C3	4.7377	3.3349		2.5373	2.8060	1.5267	5.3725	2.1432	1.0928	3.4896	4.9015	5.3400	3.6422	2.9607	1.0965	2.7747	1.0949	2.8136
C4	4.7377	3.3349	2.5373		2.8060	1.5267	5.3725	2.1432	3.4896	1.0928	5.3400	4.9015	2.9607	3.6422	2.7747	1.0965	2.8136	1.0949
S5	2.7270	1.8202	2.8060	2.8060		1.8326	3.7110	2.3055	2.9573	2.9573	2.9249	2.9249	2.4185	2.4185	3.7708	3.7708	3.0980	3.0980
C6	4.2338	2.8702	1.5267	1.5267	1.8326		5.0288	1.0971	2.1761	2.1761	4.5450	4.5450	3.0363	3.0363	2.1656	2.1656	2.1789	2.1789
H7	1.0947	2.1621	5.3725	5.3725	3.7110	5.0288		5.8788	5.5355	5.5355	1.7721	1.7721	2.4988	2.4988	6.3937	6.3937	4.8323	4.8323
H8	4.9800	3.7662	2.1432	2.1432	2.3055	1.0971	5.8788		2.4831	2.4831	5.1675	5.1675	4.0034	4.0034	2.4910	2.4910	3.0674	3.0674
H9	4.8448	3.6449	1.0928	3.4896	2.9573	2.1761	5.5355	2.4831		4.3287	4.7602	5.5066	4.2214	3.1848	1.7763	3.7735	1.7720	3.8211
H10	4.8448	3.6449	3.4896	1.0928	2.9573	2.1761	5.5355	2.4831	4.3287		5.5066	4.7602	3.1848	4.2214	3.7735	1.7763	3.8211	1.7720
H11	1.0941	2.1737	4.9015	5.3400	2.9249	4.5450	1.7721	5.1675	4.7602	5.5066		1.7701	3.0769	2.5156	5.9951	6.3619	4.6522	5.1313
H12	1.0941	2.1737	5.3400	4.9015	2.9249	4.5450	1.7721	5.1675	5.5066	4.7602	1.7701		2.5156	3.0769	6.3619	5.9951	5.1313	4.6522
H13	2.1616	1.0942	3.6422	2.9607	2.4185	3.0363	2.4988	4.0034	4.2214	3.1848	3.0769	2.5156		1.7735	4.5018	3.9655	3.2000	2.3546
H14	2.1616	1.0942	2.9607	3.6422	2.4185	3.0363	2.4988	4.0034	3.1848	4.2214	2.5156	3.0769	1.7735		3.9655	4.5018	2.3546	3.2000
H15	5.7927	4.3463	1.0965	2.7747	3.7708	2.1656	6.3937	2.4910	1.7763	3.7735	5.9951	6.3619	4.5018	3.9655		2.5606	1.7638	3.1449
H16	5.7927	4.3463	2.7747	1.0965	3.7708	2.1656	6.3937	2.4910	3.7735	1.7763	6.3619	5.9951	3.9655	4.5018	2.5606		3.1449	1.7638
H17	4.3953	2.9788	1.0949	2.8136	3.0980	2.1789	4.8323	3.0674	1.7720	3.8211	4.6522	5.1313	3.2000	2.3546	1.7638	3.1449		2.6476
H18	4.3953	2.9788	2.8136	1.0949	3.0980	2.1789	4.8323	3.0674	3.8211	1.7720	5.1313	4.6522	2.3546	3.2000	3.1449	1.7638	2.6476

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	108.919	C1	C2	H13	110.187
C1	C2	H14	110.187	C2	C1	H7	110.197
C2	C1	H11	111.153	C2	C1	H12	111.153
C2	S5	C6	103.581	C3	C6	C4	112.404
C3	C6	S5	112.978	C3	C6	H8	108.431
C4	C6	S5	112.978	C4	C6	H8	108.431
S5	C2	H13	109.634	S5	C2	H14	109.634
S5	C6	H8	100.795	C6	C3	H9	111.269
C6	C3	H15	110.217	C6	C3	H17	111.367
C6	C4	H10	111.269	C6	C4	H16	110.217
C6	C4	H18	111.367	H7	C1	H11	108.118
H7	C1	H12	108.118	H9	C3	H15	108.457
H9	C3	H17	108.188	H10	C4	H16	108.457
H10	C4	H18	108.188	H11	C1	H12	107.985
H13	C2	H14	108.269	H15	C3	H17	107.202
H16	C4	H18	107.202

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.446
2	C	-0.240
3	C	-0.444
4	C	-0.444
5	S	-0.146
6	C	-0.044
7	H	0.142
8	H	0.143
9	H	0.155
10	H	0.155
11	H	0.158
12	H	0.158
13	H	0.147
14	H	0.147
15	H	0.139
16	H	0.139
17	H	0.141
18	H	0.141

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

	x	y	z	Total
	0.039	-1.682	0.000	1.683
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.128	0.145	0.000
y	0.145	-48.511	0.000
z	0.000	0.000	-47.393

Traceless
	x	y	z
x	5.824	0.145	0.000
y	0.145	-3.750	0.000
z	0.000	0.000	-2.074

Polar
3z²-r²	-4.147
x²-y²	6.383
xy	0.145
xz	0.000
yz	0.000

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

	x	y	z
x	13.077	1.173	0.000
y	1.173	10.351	0.000
z	0.000	0.000	9.708

<r²> (average value of r²) Å²

<r²>	265.790
(<r²>)^1/2	16.303

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

using model chemistry: B3PW91/6-31G(2df,p)

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: B3PW91/6-31G(2df,p)

States and conformations

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