CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-206.145770
Energy at 298.15K	-206.158809
Nuclear repulsion energy	221.186094

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3306	2975	76.28
2	A	3287	2958	63.97
3	A	3282	2953	97.81
4	A	3265	2938	11.16
5	A	3257	2931	4.21
6	A	3203	2883	55.66
7	A	3200	2879	63.86
8	A	1655	1489	12.10
9	A	1651	1486	11.46
10	A	1649	1484	12.14
11	A	1642	1478	2.06
12	A	1576	1419	6.07
13	A	1571	1413	5.70
14	A	1448	1303	27.91
15	A	1433	1289	23.28
16	A	1307	1176	11.68
17	A	1213	1091	35.79
18	A	1168	1051	0.49
19	A	1077	969	6.01
20	A	965	869	2.41
21	A	710	639	6.32
22	A	626	563	6.43
23	A	495	446	1.65
24	A	397	357	0.34
25	A	307	276	1.42
26	A	264	238	0.01
27	A	163	147	0.38
28	A	3336	3002	56.69
29	A	3299	2969	58.20
30	A	3297	2967	1.36
31	A	3269	2941	2.26
32	A	3194	2874	33.82
33	A	1643	1478	2.02
34	A	1641	1477	10.56
35	A	1635	1472	0.32
36	A	1560	1404	12.05
37	A	1475	1327	0.28
38	A	1398	1258	0.38
39	A	1235	1112	3.24
40	A	1161	1045	0.10
41	A	1056	950	0.10
42	A	1035	931	1.78
43	A	874	787	4.76
44	A	340	306	1.66
45	A	251	226	0.09
46	A	239	215	0.01
47	A	69	62	2.30
48	A	33	30	0.94

Unscaled Zero Point Vibrational Energy (zpe) 38077.9 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 34266.3 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 HF/LANL2DZ

A	B	C
0.15467	0.04959	0.04848

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.776	0.982	0.000
C2	1.521	0.103	0.000
C3	-1.497	-0.864	1.275
C4	-1.497	-0.864	-1.275
S5	0.000	1.204	0.000
C6	-1.450	-0.012	0.000
H7	3.664	0.359	0.000
H8	-2.294	0.666	0.000
H9	-1.484	-0.243	2.161
H10	-1.484	-0.243	-2.161
H11	2.808	1.616	0.877
H12	2.808	1.616	-0.877
H13	1.496	-0.524	-0.878
H14	1.496	-0.524	0.878
H15	-2.407	-1.458	1.288
H16	-2.407	-1.458	-1.288
H17	-0.658	-1.549	1.327
H18	-0.658	-1.549	-1.327

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5323	4.8265	4.8265	2.7851	4.3413	1.0850	5.0797	4.9314	4.9314	1.0833	1.0833	2.1626	2.1626	5.8713	5.8713	4.4678	4.4678
C2	1.5323		3.4161	3.4161	1.8775	2.9731	2.1586	3.8558	3.7174	3.7174	2.1718	2.1718	1.0793	1.0793	4.4181	4.4181	3.0396	3.0396
C3	4.8265	3.4161		2.5495	2.8537	1.5344	5.4555	2.1447	1.0824	3.4915	4.9846	5.4148	3.7028	3.0386	1.0862	2.7830	1.0843	2.8182
C4	4.8265	3.4161	2.5495		2.8537	1.5344	5.4555	2.1447	3.4915	1.0824	5.4148	4.9846	3.0386	3.7028	2.7830	1.0862	2.8182	1.0843
S5	2.7851	1.8775	2.8537	2.8537		1.8919	3.7607	2.3559	2.9942	2.9942	2.9707	2.9707	2.4485	2.4485	3.8125	3.8125	3.1261	3.1261
C6	4.3413	2.9731	1.5344	1.5344	1.8919		5.1277	1.0818	2.1736	2.1736	4.6422	4.6422	3.1166	3.1166	2.1599	2.1599	2.1799	2.1799
H7	1.0850	2.1586	5.4555	5.4555	3.7607	5.1277		5.9659	5.6158	5.6158	1.7565	1.7565	2.5003	2.5003	6.4664	6.4664	4.9076	4.9076
H8	5.0797	3.8558	2.1447	2.1447	2.3559	1.0818	5.9659		2.4801	2.4801	5.2631	5.2631	4.0680	4.0680	2.4861	2.4861	3.0562	3.0562
H9	4.9314	3.7174	1.0824	3.4915	2.9942	2.1736	5.6158	2.4801		4.3220	4.8504	5.5775	4.2658	3.2566	1.7581	3.7710	1.7560	3.8150
H10	4.9314	3.7174	3.4915	1.0824	2.9942	2.1736	5.6158	2.4801	4.3220		5.5775	4.8504	3.2566	4.2658	3.7710	1.7581	3.8150	1.7560
H11	1.0833	2.1718	4.9846	5.4148	2.9707	4.6422	1.7565	5.2631	4.8504	5.5775		1.7544	3.0633	2.5105	6.0674	6.4289	4.7157	5.1859
H12	1.0833	2.1718	5.4148	4.9846	2.9707	4.6422	1.7565	5.2631	5.5775	4.8504	1.7544		2.5105	3.0633	6.4289	6.0674	5.1859	4.7157
H13	2.1626	1.0793	3.7028	3.0386	2.4485	3.1166	2.5003	4.0680	4.2658	3.2566	3.0633	2.5105		1.7564	4.5600	4.0337	3.2488	2.4276
H14	2.1626	1.0793	3.0386	3.7028	2.4485	3.1166	2.5003	4.0680	3.2566	4.2658	2.5105	3.0633	1.7564		4.0337	4.5600	2.4276	3.2488
H15	5.8713	4.4181	1.0862	2.7830	3.8125	2.1599	6.4664	2.4861	1.7581	3.7710	6.0674	6.4289	4.5600	4.0337		2.5751	1.7512	3.1466
H16	5.8713	4.4181	2.7830	1.0862	3.8125	2.1599	6.4664	2.4861	3.7710	1.7581	6.4289	6.0674	4.0337	4.5600	2.5751		3.1466	1.7512
H17	4.4678	3.0396	1.0843	2.8182	3.1261	2.1799	4.9076	3.0562	1.7560	3.8150	4.7157	5.1859	3.2488	2.4276	1.7512	3.1466		2.6541
H18	4.4678	3.0396	2.8182	1.0843	3.1261	2.1799	4.9076	3.0562	3.8150	1.7560	5.1859	4.7157	2.4276	3.2488	3.1466	1.7512	2.6541

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	109.113	C1	C2	H13	110.607
C1	C2	H14	110.607	C2	C1	H7	109.953
C2	C1	H11	111.104	C2	C1	H12	111.104
C2	S5	C6	104.133	C3	C6	C4	112.362
C3	C6	S5	112.371	C3	C6	H8	108.894
C4	C6	S5	112.371	C4	C6	H8	108.894
S5	C2	H13	108.783	S5	C2	H14	108.783
S5	C6	H8	101.278	C6	C3	H9	111.153
C6	C3	H15	109.842	C6	C3	H17	111.544
C6	C4	H10	111.153	C6	C4	H16	109.842
C6	C4	H18	111.544	H7	C1	H11	108.213
H7	C1	H12	108.213	H9	C3	H15	108.328
H9	C3	H17	108.277	H10	C4	H16	108.328
H10	C4	H18	108.277	H11	C1	H12	108.152
H13	C2	H14	108.906	H15	C3	H17	107.572
H16	C4	H18	107.572

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.522
2	C	-0.504
3	C	-0.509
4	C	-0.509
5	S	0.106
6	C	-0.325
7	H	0.176
8	H	0.220
9	H	0.199
10	H	0.199
11	H	0.188
12	H	0.188
13	H	0.206
14	H	0.206
15	H	0.173
16	H	0.173
17	H	0.168
18	H	0.168

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

	x	y	z	Total
	0.047	-2.200	0.000	2.201
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.233	0.272	0.000
y	0.272	-51.184	0.000
z	0.000	0.000	-48.007

Traceless
	x	y	z
x	7.362	0.272	0.000
y	0.272	-6.064	0.000
z	0.000	0.000	-1.298

Polar
3z²-r²	-2.596
x²-y²	8.951
xy	0.272
xz	0.000
yz	0.000

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

	x	y	z
x	12.555	0.947	0.000
y	0.947	9.445	0.000
z	0.000	0.000	7.970

<r²> (average value of r²) Å²

<r²>	262.649
(<r²>)^1/2	16.206

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

using model chemistry: HF/LANL2DZ

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: HF/LANL2DZ

States and conformations

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