CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-595.581059
Energy at 298.15K	-595.593826
Nuclear repulsion energy	314.322005

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3011	23.47
2	A	3155	3001	20.98
3	A	3140	2986	58.81
4	A	3082	2931	21.24
5	A	3081	2930	10.62
6	A	3076	2926	26.09
7	A	3068	2918	24.80
8	A	1535	1460	5.08
9	A	1531	1456	6.44
10	A	1528	1453	13.67
11	A	1515	1440	1.91
12	A	1443	1373	5.23
13	A	1437	1367	2.74
14	A	1319	1254	26.44
15	A	1314	1250	12.30
16	A	1202	1143	6.60
17	A	1116	1061	24.37
18	A	1070	1017	1.64
19	A	1017	967	4.10
20	A	920	875	0.84
21	A	717	682	0.56
22	A	633	602	2.04
23	A	472	449	1.75
24	A	372	354	0.10
25	A	292	277	1.03
26	A	257	244	0.20
27	A	160	153	0.23
28	A	3165	3010	0.17
29	A	3164	3009	38.55
30	A	3135	2981	1.67
31	A	3130	2976	5.40
32	A	3064	2914	16.89
33	A	1522	1447	3.94
34	A	1518	1444	6.63
35	A	1509	1435	0.39
36	A	1425	1355	9.93
37	A	1351	1285	0.44
38	A	1285	1222	0.17
39	A	1155	1098	1.10
40	A	1063	1011	0.09
41	A	970	922	0.03
42	A	942	896	1.76
43	A	806	767	4.88
44	A	325	309	1.70
45	A	253	241	0.04
46	A	236	224	0.02
47	A	69	66	1.23
48	A	38	36	0.98

Unscaled Zero Point Vibrational Energy (zpe) 35871.2 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 34113.5 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 HSEh1PBE/6-31G*

A	B	C
0.15732	0.05194	0.05063

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.707	0.828	0.000
C2	1.468	-0.071	0.000
C3	-1.432	-1.090	1.255
C4	-1.432	-1.090	-1.255
S5	-0.017	0.968	0.000
C6	-1.432	-0.208	0.000
H7	3.608	0.213	0.000
H8	-2.342	0.393	0.000
H9	-1.465	-0.467	2.150
H10	-1.465	-0.467	-2.150
H11	2.711	1.459	0.878
H12	2.711	1.459	-0.878
H13	1.483	-0.692	-0.903
H14	1.483	-0.692	0.903
H15	-2.311	-1.738	1.241
H16	-2.311	-1.738	-1.241
H17	-0.543	-1.715	1.289
H18	-0.543	-1.715	-1.289

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5299	4.7315	4.7315	2.7276	4.2667	1.0912	5.0675	4.8685	4.8685	1.0810	1.0810	2.1497	2.1497	5.7707	5.7707	4.3227	4.3227
C2	1.5299		3.3211	3.3211	1.8130	2.9039	2.1589	3.8386	3.6584	3.6584	2.1572	2.1572	1.0958	1.0958	4.3132	4.3132	2.9000	2.9000
C3	4.7315	3.3211		2.5110	2.7960	1.5345	5.3559	2.1461	1.0904	3.4618	4.8792	5.3117	3.6490	2.9632	1.0919	2.7245	1.0874	2.7668
C4	4.7315	3.3211	2.5110		2.7960	1.5345	5.3559	2.1461	3.4618	1.0904	5.3117	4.8792	2.9632	3.6490	2.7245	1.0919	2.7668	1.0874
S5	2.7276	1.8130	2.7960	2.7960		1.8403	3.7036	2.3949	2.9628	2.9628	2.9075	2.9075	2.4126	2.4126	3.7587	3.7587	3.0230	3.0230
C6	4.2667	2.9039	1.5345	1.5345	1.8403		5.0584	1.0906	2.1654	2.1654	4.5513	4.5513	3.0897	3.0897	2.1571	2.1571	2.1734	2.1734
H7	1.0912	2.1589	5.3559	5.3559	3.7036	5.0584		5.9534	5.5522	5.5522	1.7683	1.7683	2.4806	2.4806	6.3553	6.3553	4.7554	4.7554
H8	5.0675	3.8386	2.1461	2.1461	2.3949	1.0906	5.9534		2.4759	2.4759	5.2382	5.2382	4.0769	4.0769	2.4667	2.4667	3.0568	3.0568
H9	4.8685	3.6584	1.0904	3.4618	2.9628	2.1654	5.5522	2.4759		4.2991	4.7715	5.5058	4.2495	3.2085	1.7769	3.7182	1.7744	3.7724
H10	4.8685	3.6584	3.4618	1.0904	2.9628	2.1654	5.5522	2.4759	4.2991		5.5058	4.7715	3.2085	4.2495	3.7182	1.7769	3.7724	1.7744
H11	1.0810	2.1572	4.8792	5.3117	2.9075	4.5513	1.7683	5.2382	4.7715	5.5058		1.7554	3.0499	2.4763	5.9643	6.3189	4.5638	5.0352
H12	1.0810	2.1572	5.3117	4.8792	2.9075	4.5513	1.7683	5.2382	5.5058	4.7715	1.7554		2.4763	3.0499	6.3189	5.9643	5.0352	4.5638
H13	2.1497	1.0958	3.6490	2.9632	2.4126	3.0897	2.4806	4.0769	4.2495	3.2085	3.0499	2.4763		1.8060	4.4815	3.9500	3.1551	2.3020
H14	2.1497	1.0958	2.9632	3.6490	2.4126	3.0897	2.4806	4.0769	3.2085	4.2495	2.4763	3.0499	1.8060		3.9500	4.4815	2.3020	3.1551
H15	5.7707	4.3132	1.0919	2.7245	3.7587	2.1571	6.3553	2.4667	1.7769	3.7182	5.9643	6.3189	4.4815	3.9500		2.4813	1.7690	3.0864
H16	5.7707	4.3132	2.7245	1.0919	3.7587	2.1571	6.3553	2.4667	3.7182	1.7769	6.3189	5.9643	3.9500	4.4815	2.4813		3.0864	1.7690
H17	4.3227	2.9000	1.0874	2.7668	3.0230	2.1734	4.7554	3.0568	1.7744	3.7724	4.5638	5.0352	3.1551	2.3020	1.7690	3.0864		2.5779
H18	4.3227	2.9000	2.7668	1.0874	3.0230	2.1734	4.7554	3.0568	3.7724	1.7744	5.0352	4.5638	2.3020	3.1551	3.0864	1.7690	2.5779

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	109.067	C1	C2	H13	108.785
C1	C2	H14	108.785	C2	C1	H7	109.778
C2	C1	H11	110.238	C2	C1	H12	110.238
C2	S5	C6	105.285	C3	C6	C4	109.800
C3	C6	S5	111.568	C3	C6	H8	108.488
C4	C6	S5	111.568	C4	C6	H8	108.488
S5	C2	H13	109.594	S5	C2	H14	109.594
S5	C6	H8	106.792	C6	C3	H9	110.013
C6	C3	H15	109.276	C6	C3	H17	110.822
C6	C4	H10	110.013	C6	C4	H16	109.276
C6	C4	H18	110.822	H7	C1	H11	108.990
H7	C1	H12	108.990	H9	C3	H15	109.026
H9	C3	H17	109.134	H10	C4	H16	109.026
H10	C4	H18	109.134	H11	C1	H12	108.573
H13	C2	H14	110.981	H15	C3	H17	108.534
H16	C4	H18	108.534

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.527
2	C	-0.468
3	C	-0.505
4	C	-0.505
5	S	0.100
6	C	-0.304
7	H	0.178
8	H	0.200
9	H	0.189
10	H	0.189
11	H	0.190
12	H	0.190
13	H	0.194
14	H	0.194
15	H	0.172
16	H	0.172
17	H	0.171
18	H	0.171

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

	x	y	z	Total
	0.150	-1.732	0.000	1.739
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.419	0.598	0.000
y	0.598	-48.869	0.000
z	0.000	0.000	-47.714

Traceless
	x	y	z
x	5.873	0.598	0.000
y	0.598	-3.803	0.000
z	0.000	0.000	-2.070

Polar
3z²-r²	-4.139
x²-y²	6.450
xy	0.598
xz	0.000
yz	0.000

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

	x	y	z
x	12.333	1.230	0.000
y	1.230	10.025	0.000
z	0.000	0.000	9.108

<r²> (average value of r²) Å²

<r²>	264.970
(<r²>)^1/2	16.278

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G*

States and conformations

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