CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-595.601659
Energy at 298.15K	-595.614417
HF Energy	-595.601659
Nuclear repulsion energy	314.244969

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3014	24.21
2	A'	3146	3004	20.83
3	A'	3131	2990	58.77
4	A'	3075	2936	1.76
5	A'	3073	2934	28.82
6	A'	3064	2925	29.95
7	A'	3057	2918	31.01
8	A'	1509	1441	7.24
9	A'	1505	1437	11.79
10	A'	1503	1435	12.08
11	A'	1490	1422	1.14
12	A'	1421	1357	7.05
13	A'	1416	1352	3.66
14	A'	1303	1244	24.04
15	A'	1298	1240	12.05
16	A'	1189	1135	6.43
17	A'	1105	1055	22.58
18	A'	1060	1012	2.03
19	A'	1009	964	4.40
20	A'	914	873	0.97
21	A'	713	681	0.63
22	A'	631	602	2.02
23	A'	472	450	1.46
24	A'	372	355	0.13
25	A'	291	278	1.05
26	A'	255	244	0.22
27	A'	159	152	0.22
28	A"	3156	3013	1.04
29	A"	3154	3012	36.06
30	A"	3127	2985	1.35
31	A"	3123	2982	3.09
32	A"	3053	2915	21.81
33	A"	1496	1429	5.85
34	A"	1492	1425	7.47
35	A"	1483	1416	0.77
36	A"	1403	1339	14.15
37	A"	1333	1273	0.18
38	A"	1268	1211	0.02
39	A"	1144	1093	1.06
40	A"	1051	1004	0.02
41	A"	960	917	0.13
42	A"	932	890	1.29
43	A"	799	763	3.81
44	A"	325	310	1.52
45	A"	250	239	0.02
46	A"	232	222	0.02
47	A"	67	64	1.28
48	A"	39	37	1.04

Unscaled Zero Point Vibrational Energy (zpe) 35602.5 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 33993.2 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/6-31+G**

A	B	C
0.15741	0.05187	0.05055

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.707	0.826	0.000
C2	1.467	-0.070	0.000
C3	-1.432	-1.090	1.256
C4	-1.432	-1.090	-1.256
S5	-0.018	0.969	0.000
C6	-1.432	-0.209	0.000
H7	3.608	0.210	0.000
H8	-2.342	0.392	0.000
H9	-1.465	-0.467	2.150
H10	-1.465	-0.467	-2.150
H11	2.713	1.457	0.878
H12	2.713	1.457	-0.878
H13	1.480	-0.691	-0.903
H14	1.480	-0.691	0.903
H15	-2.310	-1.739	1.241
H16	-2.310	-1.739	-1.241
H17	-0.542	-1.714	1.289
H18	-0.542	-1.714	-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		1.5301	4.7308	4.7308	2.7290	4.2662	1.0910	5.0675	4.8684	4.8684	1.0810	1.0810	2.1499	2.1499	5.7698	5.7698	4.3211	4.3211
C2	1.5301		3.3198	3.3198	1.8129	2.9021	2.1589	3.8368	3.6574	3.6574	2.1575	2.1575	1.0957	1.0957	4.3117	4.3117	2.8985	2.8985
C3	4.7308	3.3198		2.5120	2.7963	1.5347	5.3539	2.1458	1.0902	3.4626	4.8795	5.3121	3.6466	2.9600	1.0917	2.7255	1.0873	2.7677
C4	4.7308	3.3198	2.5120		2.7963	1.5347	5.3539	2.1458	3.4626	1.0902	5.3121	4.8795	2.9600	3.6466	2.7255	1.0917	2.7677	1.0873
S5	2.7290	1.8129	2.7963	2.7963		1.8402	3.7044	2.3943	2.9631	2.9631	2.9096	2.9096	2.4116	2.4116	3.7587	3.7587	3.0233	3.0233
C6	4.2662	2.9021	1.5347	1.5347	1.8402		5.0567	1.0906	2.1656	2.1656	4.5521	4.5521	3.0863	3.0863	2.1572	2.1572	2.1730	2.1730
H7	1.0910	2.1589	5.3539	5.3539	3.7044	5.0567		5.9522	5.5510	5.5510	1.7680	1.7680	2.4808	2.4808	6.3527	6.3527	4.7523	4.7523
H8	5.0675	3.8368	2.1458	2.1458	2.3943	1.0906	5.9522		2.4758	2.4758	5.2395	5.2395	4.0735	4.0735	2.4665	2.4665	3.0563	3.0563
H9	4.8684	3.6574	1.0902	3.4626	2.9631	2.1656	5.5510	2.4758		4.2998	4.7724	5.5067	4.2476	3.2059	1.7765	3.7190	1.7744	3.7731
H10	4.8684	3.6574	3.4626	1.0902	2.9631	2.1656	5.5510	2.4758	4.2998		5.5067	4.7724	3.2059	4.2476	3.7190	1.7765	3.7731	1.7744
H11	1.0810	2.1575	4.8795	5.3121	2.9096	4.5521	1.7680	5.2395	4.7724	5.5067		1.7553	3.0502	2.4767	5.9643	6.3191	4.5629	5.0346
H12	1.0810	2.1575	5.3121	4.8795	2.9096	4.5521	1.7680	5.2395	5.5067	4.7724	1.7553		2.4767	3.0502	6.3191	5.9643	5.0346	4.5629
H13	2.1499	1.0957	3.6466	2.9600	2.4116	3.0863	2.4808	4.0735	4.2476	3.2059	3.0502	2.4767		1.8058	4.4787	3.9466	3.1530	2.2988
H14	2.1499	1.0957	2.9600	3.6466	2.4116	3.0863	2.4808	4.0735	3.2059	4.2476	2.4767	3.0502	1.8058		3.9466	4.4787	2.2988	3.1530
H15	5.7698	4.3117	1.0917	2.7255	3.7587	2.1572	6.3527	2.4665	1.7765	3.7190	5.9643	6.3191	4.4787	3.9466		2.4826	1.7690	3.0873
H16	5.7698	4.3117	2.7255	1.0917	3.7587	2.1572	6.3527	2.4665	3.7190	1.7765	6.3191	5.9643	3.9466	4.4787	2.4826		3.0873	1.7690
H17	4.3211	2.8985	1.0873	2.7677	3.0233	2.1730	4.7523	3.0563	1.7744	3.7731	4.5629	5.0346	3.1530	2.2988	1.7690	3.0873		2.5788
H18	4.3211	2.8985	2.7677	1.0873	3.0233	2.1730	4.7523	3.0563	3.7731	1.7744	5.0346	4.5629	2.2988	3.1530	3.0873	1.7690	2.5788

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	109.146	C1	C2	H13	108.800
C1	C2	H14	108.800	C2	C1	H7	109.774
C2	C1	H11	110.254	C2	C1	H12	110.254
C2	S5	C6	105.198	C3	C6	C4	109.852
C3	C6	S5	111.584	C3	C6	H8	108.462
C4	C6	S5	111.584	C4	C6	H8	108.462
S5	C2	H13	109.537	S5	C2	H14	109.537
S5	C6	H8	106.753	C6	C3	H9	110.030
C6	C3	H15	109.281	C6	C3	H17	110.788
C6	C4	H10	110.030	C6	C4	H16	109.281
C6	C4	H18	110.788	H7	C1	H11	108.979
H7	C1	H12	108.979	H9	C3	H15	109.015
H9	C3	H17	109.144	H10	C4	H16	109.015
H10	C4	H18	109.144	H11	C1	H12	108.567
H13	C2	H14	110.989	H15	C3	H17	108.546
H16	C4	H18	108.546

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.678
2	C	-0.278
3	C	-0.594
4	C	-0.594
5	S	0.000
6	C	0.015
7	H	0.172
8	H	0.196
9	H	0.182
10	H	0.182
11	H	0.183
12	H	0.183
13	H	0.187
14	H	0.187
15	H	0.164
16	H	0.164
17	H	0.164
18	H	0.164

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

	x	y	z	Total
	0.142	-1.763	0.000	1.769
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.126	0.613	0.000
y	0.613	-49.902	0.000
z	0.000	0.000	-48.624

Traceless
	x	y	z
x	6.137	0.613	0.000
y	0.613	-4.027	0.000
z	0.000	0.000	-2.110

Polar
3z²-r²	-4.220
x²-y²	6.776
xy	0.613
xz	0.000
yz	0.000

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

	x	y	z
x	13.515	1.341	0.000
y	1.341	11.389	0.000
z	0.000	0.000	10.761

<r²> (average value of r²) Å²

<r²>	265.819
(<r²>)^1/2	16.304

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

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

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/6-31+G**

States and conformations

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