CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-595.941823
Energy at 298.15K	-595.954539
Nuclear repulsion energy	314.403811

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3004	24.87
2	A	3110	2991	21.25
3	A	3098	2979	53.83
4	A	3050	2932	22.26
5	A	3045	2928	5.78
6	A	3040	2923	27.62
7	A	3033	2917	32.32
8	A	1500	1442	4.82
9	A	1496	1439	6.10
10	A	1492	1435	12.03
11	A	1481	1424	1.76
12	A	1410	1355	4.82
13	A	1404	1350	2.30
14	A	1290	1241	23.45
15	A	1286	1237	9.70
16	A	1182	1137	8.18
17	A	1094	1052	19.63
18	A	1048	1008	1.21
19	A	997	959	4.18
20	A	901	866	1.01
21	A	701	674	0.44
22	A	618	594	1.44
23	A	462	444	1.47
24	A	364	350	0.07
25	A	284	274	0.79
26	A	245	236	0.14
27	A	156	150	0.25
28	A	3122	3002	0.56
29	A	3121	3001	40.01
30	A	3094	2975	2.48
31	A	3090	2972	1.57
32	A	3029	2913	18.31
33	A	1486	1429	2.92
34	A	1482	1425	7.39
35	A	1476	1419	1.11
36	A	1392	1338	9.85
37	A	1331	1280	0.59
38	A	1265	1217	0.10
39	A	1133	1089	1.43
40	A	1037	997	0.03
41	A	954	917	0.20
42	A	927	892	1.03
43	A	793	762	3.36
44	A	319	307	1.55
45	A	235	226	0.07
46	A	225	216	0.01
47	A	71	68	1.06
48	A	53	51	0.86

Unscaled Zero Point Vibrational Energy (zpe) 35273.0 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 33918.6 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 B3PW91/cc-pVTZ

A	B	C
0.15838	0.05178	0.05037

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.716	0.771	0.000
C2	1.470	-0.100	0.000
C3	-1.464	-1.054	1.266
C4	-1.464	-1.054	-1.266
S5	0.000	0.973	0.000
C6	-1.401	-0.211	0.000
H7	3.613	0.149	0.000
H8	-2.251	0.479	0.000
H9	-1.447	-0.429	2.158
H10	-1.447	-0.429	-2.158
H11	2.748	1.412	0.883
H12	2.748	1.412	-0.883
H13	1.456	-0.739	-0.885
H14	1.456	-0.739	0.885
H15	-2.382	-1.650	1.278
H16	-2.382	-1.650	-1.278
H17	-0.626	-1.751	1.322
H18	-0.626	-1.751	-1.322

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5201	4.7337	4.7337	2.7232	4.2325	1.0919	4.9749	4.8406	4.8406	1.0911	1.0911	2.1561	2.1561	5.7859	5.7859	4.3901	4.3901
C2	1.5201		3.3354	3.3354	1.8207	2.8738	2.1567	3.7657	3.6442	3.6442	2.1678	2.1678	1.0910	1.0910	4.3441	4.3441	2.9773	2.9773
C3	4.7337	3.3354		2.5314	2.8031	1.5223	5.3689	2.1377	1.0899	3.4806	4.8965	5.3333	3.6406	2.9624	1.0936	2.7687	1.0918	2.8078
C4	4.7337	3.3354	2.5314		2.8031	1.5223	5.3689	2.1377	3.4806	1.0899	5.3333	4.8965	2.9624	3.6406	2.7687	1.0936	2.8078	1.0918
S5	2.7232	1.8207	2.8031	2.8031		1.8346	3.7056	2.3043	2.9530	2.9530	2.9197	2.9197	2.4156	2.4156	3.7663	3.7663	3.0920	3.0920
C6	4.2325	2.8738	1.5223	1.5223	1.8346		5.0268	1.0939	2.1698	2.1698	4.5422	4.5422	3.0377	3.0377	2.1597	2.1597	2.1727	2.1727
H7	1.0919	2.1567	5.3689	5.3689	3.7056	5.0268		5.8724	5.5315	5.5315	1.7669	1.7669	2.4939	2.4939	6.3874	6.3874	4.8289	4.8289
H8	4.9749	3.7657	2.1377	2.1377	2.3043	1.0939	5.8724		2.4752	2.4752	5.1612	5.1612	4.0007	4.0007	2.4858	2.4858	3.0591	3.0591
H9	4.8406	3.6442	1.0899	3.4806	2.9530	2.1698	5.5315	2.4752		4.3165	4.7562	5.4992	4.2175	3.1861	1.7712	3.7643	1.7671	3.8123
H10	4.8406	3.6442	3.4806	1.0899	2.9530	2.1698	5.5315	2.4752	4.3165		5.4992	4.7562	3.1861	4.2175	3.7643	1.7712	3.8123	1.7671
H11	1.0911	2.1678	4.8965	5.3333	2.9197	4.5422	1.7669	5.1612	4.7562	5.4992		1.7651	3.0689	2.5090	5.9871	6.3527	4.6455	5.1231
H12	1.0911	2.1678	5.3333	4.8965	2.9197	4.5422	1.7669	5.1612	5.4992	4.7562	1.7651		2.5090	3.0689	6.3527	5.9871	5.1231	4.6455
H13	2.1561	1.0910	3.6406	2.9624	2.4156	3.0377	2.4939	4.0007	4.2175	3.1861	3.0689	2.5090		1.7692	4.4985	3.9642	3.1980	2.3559
H14	2.1561	1.0910	2.9624	3.6406	2.4156	3.0377	2.4939	4.0007	3.1861	4.2175	2.5090	3.0689	1.7692		3.9642	4.4985	2.3559	3.1980
H15	5.7859	4.3441	1.0936	2.7687	3.7663	2.1597	6.3874	2.4858	1.7712	3.7643	5.9871	6.3527	4.4985	3.9642		2.5559	1.7595	3.1389
H16	5.7859	4.3441	2.7687	1.0936	3.7663	2.1597	6.3874	2.4858	3.7643	1.7712	6.3527	5.9871	3.9642	4.4985	2.5559		3.1389	1.7595
H17	4.3901	2.9773	1.0918	2.8078	3.0920	2.1727	4.8289	3.0591	1.7671	3.8123	4.6455	5.1231	3.1980	2.3559	1.7595	3.1389		2.6435
H18	4.3901	2.9773	2.8078	1.0918	3.0920	2.1727	4.8289	3.0591	3.8123	1.7671	5.1231	4.6455	2.3559	3.1980	3.1389	1.7595	2.6435

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	108.871	C1	C2	H13	110.248
C1	C2	H14	110.248	C2	C1	H7	110.242
C2	C1	H11	111.175	C2	C1	H12	111.175
C2	S5	C6	103.662	C3	C6	C4	112.491
C3	C6	S5	112.911	C3	C6	H8	108.483
C4	C6	S5	112.911	C4	C6	H8	108.483
S5	C2	H13	109.557	S5	C2	H14	109.557
S5	C6	H8	100.732	C6	C3	H9	111.248
C6	C3	H15	110.225	C6	C3	H17	111.372
C6	C4	H10	111.248	C6	C4	H16	110.225
C6	C4	H18	111.372	H7	C1	H11	108.078
H7	C1	H12	108.078	H9	C3	H15	108.425
H9	C3	H17	108.186	H10	C4	H16	108.425
H10	C4	H18	108.186	H11	C1	H12	107.973
H13	C2	H14	108.346	H15	C3	H17	107.246
H16	C4	H18	107.246

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.279
2	C	-0.162
3	C	-0.272
4	C	-0.272
5	S	-0.114
6	C	-0.082
7	H	0.093
8	H	0.101
9	H	0.108
10	H	0.108
11	H	0.100
12	H	0.100
13	H	0.102
14	H	0.102
15	H	0.093
16	H	0.093
17	H	0.091
18	H	0.091

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

	x	y	z	Total
	0.017	-1.623	0.000	1.623
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.922	0.081	0.000
y	0.081	-49.244	0.000
z	0.000	0.000	-48.067

Traceless
	x	y	z
x	5.733	0.081	0.000
y	0.081	-3.749	0.000
z	0.000	0.000	-1.984

Polar
3z²-r²	-3.968
x²-y²	6.322
xy	0.081
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>	265.802
(<r²>)^1/2	16.303

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

using model chemistry: B3PW91/cc-pVTZ

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: B3PW91/cc-pVTZ

States and conformations

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