CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-595.910176
Energy at 298.15K	-595.922971
Nuclear repulsion energy	314.173338

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3009	24.58
2	A	3160	2997	21.46
3	A	3147	2984	58.15
4	A	3091	2931	22.56
5	A	3087	2928	7.84
6	A	3082	2923	26.79
7	A	3075	2916	26.84
8	A	1541	1461	5.34
9	A	1537	1457	8.26
10	A	1534	1454	11.16
11	A	1521	1442	2.17
12	A	1448	1373	5.03
13	A	1442	1367	2.68
14	A	1324	1256	26.97
15	A	1320	1251	12.62
16	A	1205	1143	6.98
17	A	1118	1060	24.55
18	A	1072	1016	1.37
19	A	1018	965	4.13
20	A	920	873	0.90
21	A	716	679	0.56
22	A	632	599	2.10
23	A	470	446	1.74
24	A	372	353	0.09
25	A	291	276	1.00
26	A	257	244	0.19
27	A	162	154	0.22
28	A	3172	3008	1.72
29	A	3170	3007	38.00
30	A	3142	2980	3.06
31	A	3138	2975	3.66
32	A	3071	2912	17.30
33	A	1527	1448	4.00
34	A	1524	1445	6.57
35	A	1516	1438	0.46
36	A	1430	1356	9.43
37	A	1356	1286	0.49
38	A	1291	1224	0.17
39	A	1156	1096	1.21
40	A	1065	1010	0.07
41	A	972	922	0.02
42	A	944	895	1.81
43	A	809	767	4.90
44	A	325	308	1.69
45	A	251	238	0.04
46	A	236	224	0.03
47	A	74	70	1.27
48	A	46	44	0.97

Unscaled Zero Point Vibrational Energy (zpe) 35963.6 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 34104.3 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 mPW1PW91/6-31G*

A	B	C
0.15742	0.05183	0.05049

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.718	0.757	0.000
C2	1.463	-0.106	0.000
C3	-1.462	-1.052	1.266
C4	-1.462	-1.052	-1.266
S5	0.000	0.980	0.000
C6	-1.403	-0.204	0.000
H7	3.610	0.124	0.000
H8	-2.260	0.479	0.000
H9	-1.446	-0.427	2.162
H10	-1.446	-0.427	-2.162
H11	2.757	1.398	0.885
H12	2.757	1.398	-0.885
H13	1.450	-0.747	-0.886
H14	1.450	-0.747	0.886
H15	-2.380	-1.650	1.277
H16	-2.380	-1.650	-1.277
H17	-0.619	-1.748	1.320
H18	-0.619	-1.748	-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		1.5226	4.7272	4.7272	2.7272	4.2313	1.0942	4.9862	4.8393	4.8393	1.0935	1.0935	2.1578	2.1578	5.7805	5.7805	4.3764	4.3764
C2	1.5226		3.3249	3.3249	1.8219	2.8677	2.1595	3.7692	3.6392	3.6392	2.1718	2.1718	1.0939	1.0939	4.3343	4.3343	2.9624	2.9624
C3	4.7272	3.3249		2.5323	2.8049	1.5248	5.3586	2.1408	1.0925	3.4848	4.8930	5.3314	3.6332	2.9519	1.0959	2.7695	1.0944	2.8076
C4	4.7272	3.3249	2.5323		2.8049	1.5248	5.3586	2.1408	3.4848	1.0925	5.3314	4.8930	2.9519	3.6332	2.7695	1.0959	2.8076	1.0944
S5	2.7272	1.8219	2.8049	2.8049		1.8356	3.7106	2.3152	2.9574	2.9574	2.9251	2.9251	2.4225	2.4225	3.7700	3.7700	3.0929	3.0929
C6	4.2313	2.8677	1.5248	1.5248	1.8356		5.0239	1.0963	2.1741	2.1741	4.5441	4.5441	3.0356	3.0356	2.1628	2.1628	2.1770	2.1770
H7	1.0942	2.1595	5.3586	5.3586	3.7106	5.0239		5.8815	5.5272	5.5272	1.7709	1.7709	2.4926	2.4926	6.3767	6.3767	4.8099	4.8099
H8	4.9862	3.7692	2.1408	2.1408	2.3152	1.0963	5.8815		2.4816	2.4816	5.1766	5.1766	4.0064	4.0064	2.4858	2.4858	3.0649	3.0649
H9	4.8393	3.6392	1.0925	3.4848	2.9574	2.1741	5.5272	2.4816		4.3244	4.7567	5.5027	4.2165	3.1808	1.7751	3.7680	1.7716	3.8150
H10	4.8393	3.6392	3.4848	1.0925	2.9574	2.1741	5.5272	2.4816	4.3244		5.5027	4.7567	3.1808	4.2165	3.7680	1.7751	3.8150	1.7716
H11	1.0935	2.1718	4.8930	5.3314	2.9251	4.5441	1.7709	5.1766	4.7567	5.5027		1.7698	3.0735	2.5121	5.9857	6.3521	4.6348	5.1141
H12	1.0935	2.1718	5.3314	4.8930	2.9251	4.5441	1.7709	5.1766	5.5027	4.7567	1.7698		2.5121	3.0735	6.3521	5.9857	5.1141	4.6348
H13	2.1578	1.0939	3.6332	2.9519	2.4225	3.0356	2.4926	4.0064	4.2165	3.1808	3.0735	2.5121		1.7717	4.4898	3.9538	3.1853	2.3386
H14	2.1578	1.0939	2.9519	3.6332	2.4225	3.0356	2.4926	4.0064	3.1808	4.2165	2.5121	3.0735	1.7717		3.9538	4.4898	2.3386	3.1853
H15	5.7805	4.3343	1.0959	2.7695	3.7700	2.1628	6.3767	2.4858	1.7751	3.7680	5.9857	6.3521	4.4898	3.9538		2.5546	1.7638	3.1392
H16	5.7805	4.3343	2.7695	1.0959	3.7700	2.1628	6.3767	2.4858	3.7680	1.7751	6.3521	5.9857	3.9538	4.4898	2.5546		3.1392	1.7638
H17	4.3764	2.9624	1.0944	2.8076	3.0929	2.1770	4.8099	3.0649	1.7716	3.8150	4.6348	5.1141	3.1853	2.3386	1.7638	3.1392		2.6398
H18	4.3764	2.9624	2.8076	1.0944	3.0929	2.1770	4.8099	3.0649	3.8150	1.7716	5.1141	4.6348	2.3386	3.1853	3.1392	1.7638	2.6398

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	108.928	C1	C2	H13	110.035
C1	C2	H14	110.035	C2	C1	H7	110.146
C2	C1	H11	111.171	C2	C1	H12	111.171
C2	S5	C6	103.266	C3	C6	C4	112.272
C3	C6	S5	112.843	C3	C6	H8	108.415
C4	C6	S5	112.843	C4	C6	H8	108.415
S5	C2	H13	109.840	S5	C2	H14	109.840
S5	C6	H8	101.304	C6	C3	H9	111.263
C6	C3	H15	110.158	C6	C3	H17	111.376
C6	C4	H10	111.263	C6	C4	H16	110.158
C6	C4	H18	111.376	H7	C1	H11	108.094
H7	C1	H12	108.094	H9	C3	H15	108.419
H9	C3	H17	108.211	H10	C4	H16	108.419
H10	C4	H18	108.211	H11	C1	H12	108.048
H13	C2	H14	108.154	H15	C3	H17	107.275
H16	C4	H18	107.275

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.531
2	C	-0.472
3	C	-0.509
4	C	-0.509
5	S	0.099
6	C	-0.308
7	H	0.179
8	H	0.202
9	H	0.191
10	H	0.191
11	H	0.191
12	H	0.191
13	H	0.196
14	H	0.196
15	H	0.174
16	H	0.174
17	H	0.173
18	H	0.173

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

	x	y	z	Total
	0.036	-1.747	0.000	1.748
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.218	0.161	0.000
y	0.161	-48.791	0.000
z	0.000	0.000	-47.577

Traceless
	x	y	z
x	5.966	0.161	0.000
y	0.161	-3.894	0.000
z	0.000	0.000	-2.072

Polar
3z²-r²	-4.144
x²-y²	6.573
xy	0.161
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	265.350
(<r²>)^1/2	16.290

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

using model chemistry: mPW1PW91/6-31G*

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: mPW1PW91/6-31G*

States and conformations

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