CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-591.331511
Energy at 298.15K	-591.344321
HF Energy	-590.809077
Nuclear repulsion energy	308.269542

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3029	25.86
2	A	3162	3018	17.01
3	A	3152	3009	39.71
4	A	3132	2989	8.60
5	A	3118	2976	1.00
6	A	3090	2949	17.88
7	A	3080	2940	20.93
8	A	1605	1532	5.62
9	A	1603	1531	7.11
10	A	1600	1527	11.52
11	A	1575	1503	4.19
12	A	1501	1433	6.68
13	A	1498	1430	3.39
14	A	1355	1293	18.21
15	A	1347	1286	22.19
16	A	1243	1186	10.63
17	A	1139	1087	21.87
18	A	1094	1044	0.97
19	A	992	947	3.78
20	A	898	857	1.39
21	A	650	621	1.74
22	A	590	563	1.91
23	A	457	437	2.00
24	A	377	360	0.30
25	A	293	280	1.07
26	A	261	249	0.09
27	A	162	155	0.29
28	A	3198	3053	19.25
29	A	3170	3026	17.02
30	A	3168	3024	0.26
31	A	3145	3002	0.56
32	A	3078	2937	10.78
33	A	1596	1524	5.19
34	A	1592	1520	3.78
35	A	1585	1513	0.45
36	A	1485	1418	10.27
37	A	1402	1339	0.44
38	A	1340	1279	0.26
39	A	1154	1102	2.41
40	A	1085	1036	0.06
41	A	1005	960	1.10
42	A	983	938	0.76
43	A	824	786	5.23
44	A	320	305	1.34
45	A	255	243	0.01
46	A	246	235	0.04
47	A	79	76	2.02
48	A	21	20	0.21

Unscaled Zero Point Vibrational Energy (zpe) 36440.1 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 34782.1 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 MP2/3-21G

A	B	C
0.14893	0.04979	0.04911

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

Geometric Data calculated at MP2/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.783	0.700	0.000
C2	1.496	-0.152	0.000
C3	-1.484	-1.056	1.281
C4	-1.484	-1.056	-1.281
S5	0.000	1.036	0.000
C6	-1.464	-0.201	0.000
H7	3.661	0.045	0.000
H8	-2.325	0.476	0.000
H9	-1.483	-0.418	2.170
H10	-1.483	-0.418	-2.170
H11	2.821	1.337	0.888
H12	2.821	1.337	-0.888
H13	1.445	-0.778	-0.893
H14	1.445	-0.778	0.893
H15	-2.383	-1.684	1.294
H16	-2.383	-1.684	-1.294
H17	-0.608	-1.713	1.320
H18	-0.608	-1.713	-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		1.5431	4.7879	4.7879	2.8028	4.3416	1.0958	5.1123	4.9146	4.9146	1.0940	1.0940	2.1836	2.1836	5.8345	5.8345	4.3659	4.3659
C2	1.5431		3.3667	3.3667	1.9100	2.9606	2.1741	3.8719	3.6949	3.6949	2.1824	2.1824	1.0914	1.0914	4.3666	4.3666	2.9336	2.9336
C3	4.7879	3.3667		2.5621	2.8665	1.5399	5.4147	2.1669	1.0940	3.5093	4.9408	5.3818	3.6581	2.9677	1.0973	2.7988	1.0952	2.8219
C4	4.7879	3.3667	2.5621		2.8665	1.5399	5.4147	2.1669	3.5093	1.0940	5.3818	4.9408	2.9677	3.6581	2.7988	1.0973	2.8219	1.0952
S5	2.8028	1.9100	2.8665	2.8665		1.9171	3.7928	2.3912	3.0035	3.0035	2.9732	2.9732	2.4849	2.4849	3.8406	3.8406	3.1092	3.1092
C6	4.3416	2.9606	1.5399	1.5399	1.9171		5.1313	1.0952	2.1807	2.1807	4.6393	4.6393	3.0977	3.0977	2.1715	2.1715	2.1816	2.1816
H7	1.0958	2.1741	5.4147	5.4147	3.7928	5.1313		6.0013	5.6020	5.6020	1.7789	1.7789	2.5262	2.5262	6.4182	6.4182	4.8018	4.8018
H8	5.1123	3.8719	2.1669	2.1669	2.3912	1.0952	6.0013		2.4933	2.4933	5.2927	5.2927	4.0723	4.0723	2.5186	2.5186	3.0790	3.0790
H9	4.9146	3.6949	1.0940	3.5093	3.0035	2.1807	5.6020	2.4933		4.3397	4.8217	5.5642	4.2526	3.2150	1.7834	3.7960	1.7788	3.8237
H10	4.9146	3.6949	3.5093	1.0940	3.0035	2.1807	5.6020	2.4933	4.3397		5.5642	4.8217	3.2150	4.2526	3.7960	1.7834	3.8237	1.7788
H11	1.0940	2.1824	4.9408	5.3818	2.9732	4.6393	1.7789	5.2927	4.8217	5.5642		1.7769	3.0883	2.5229	6.0313	6.4011	4.6097	5.0931
H12	1.0940	2.1824	5.3818	4.9408	2.9732	4.6393	1.7789	5.2927	5.5642	4.8217	1.7769		2.5229	3.0883	6.4011	6.0313	5.0931	4.6097
H13	2.1836	1.0914	3.6581	2.9677	2.4849	3.0977	2.5262	4.0723	4.2526	3.2150	3.0883	2.5229		1.7854	4.5011	3.9547	3.1604	2.2966
H14	2.1836	1.0914	2.9677	3.6581	2.4849	3.0977	2.5262	4.0723	3.2150	4.2526	2.5229	3.0883	1.7854		3.9547	4.5011	2.2966	3.1604
H15	5.8345	4.3666	1.0973	2.7988	3.8406	2.1715	6.4182	2.5186	1.7834	3.7960	6.0313	6.4011	4.5011	3.9547		2.5875	1.7753	3.1595
H16	5.8345	4.3666	2.7988	1.0973	3.8406	2.1715	6.4182	2.5186	3.7960	1.7834	6.4011	6.0313	3.9547	4.5011	2.5875		3.1595	1.7753
H17	4.3659	2.9336	1.0952	2.8219	3.1092	2.1816	4.8018	3.0790	1.7788	3.8237	4.6097	5.0931	3.1604	2.2966	1.7753	3.1595		2.6399
H18	4.3659	2.9336	2.8219	1.0952	3.1092	2.1816	4.8018	3.0790	3.8237	1.7788	5.0931	4.6097	2.2966	3.1604	3.1595	1.7753	2.6399

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	108.052	C1	C2	H13	110.791
C1	C2	H14	110.791	C2	C1	H7	109.784
C2	C1	H11	110.545	C2	C1	H12	110.545
C2	S5	C6	101.356	C3	C6	C4	112.590
C3	C6	S5	111.565	C3	C6	H8	109.478
C4	C6	S5	111.565	C4	C6	H8	109.478
S5	C2	H13	108.686	S5	C2	H14	108.686
S5	C6	H8	101.584	C6	C3	H9	110.641
C6	C3	H15	109.723	C6	C3	H17	110.637
C6	C4	H10	110.641	C6	C4	H16	109.723
C6	C4	H18	110.637	H7	C1	H11	108.658
H7	C1	H12	108.658	H9	C3	H15	108.954
H9	C3	H17	108.687	H10	C4	H16	108.954
H10	C4	H18	108.687	H11	C1	H12	108.599
H13	C2	H14	109.767	H15	C3	H17	108.141
H16	C4	H18	108.141

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.540	-0.253
2	C	-0.595	0.069
3	C	-0.514	-0.419
4	C	-0.514	-0.419
5	S	0.232	-0.367
6	C	-0.465	0.201
7	H	0.192	0.057
8	H	0.227	0.111
9	H	0.201	0.114
10	H	0.201	0.114
11	H	0.201	0.102
12	H	0.201	0.102
13	H	0.214	0.053
14	H	0.214	0.053
15	H	0.187	0.112
16	H	0.187	0.112
17	H	0.185	0.128
18	H	0.185	0.128

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

	x	y	z	Total
	0.036	-1.907	0.000	1.907
CHELPG
AIM
ESP	0.028	-1.863	0.000	1.863

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.196	0.263	0.000
y	0.263	-51.129	0.000
z	0.000	0.000	-49.497

Traceless
	x	y	z
x	6.117	0.263	0.000
y	0.263	-4.282	0.000
z	0.000	0.000	-1.835

Polar
3z²-r²	-3.669
x²-y²	6.932
xy	0.263
xz	0.000
yz	0.000

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

	x	y	z
x	12.065	0.911	0.000
y	0.911	9.247	0.000
z	0.000	0.000	8.111

<r²> (average value of r²) Å²

<r²>	274.364
(<r²>)^1/2	16.564

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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