CCCBDB calculation results Page

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

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-596.077976
Energy at 298.15K	-596.090597
HF Energy	-596.077976
Nuclear repulsion energy	313.570500

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3010	30.31
2	A'	3093	2995	26.93
3	A'	3082	2984	65.85
4	A'	3038	2942	20.32
5	A'	3035	2939	7.62
6	A'	3028	2932	32.89
7	A'	3021	2925	38.89
8	A'	1517	1469	3.16
9	A'	1514	1466	3.34
10	A'	1509	1461	11.86
11	A'	1495	1447	1.94
12	A'	1421	1376	2.66
13	A'	1415	1370	1.12
14	A'	1288	1247	24.40
15	A'	1285	1245	13.67
16	A'	1184	1147	9.12
17	A'	1093	1059	18.28
18	A'	1043	1010	0.47
19	A'	985	954	3.48
20	A'	887	859	1.35
21	A'	686	664	0.74
22	A'	605	586	2.12
23	A'	454	439	1.35
24	A'	351	340	0.11
25	A'	275	266	0.78
26	A'	242	235	0.13
27	A'	147	142	0.23
28	A"	3107	3009	8.66
29	A"	3106	3008	43.97
30	A"	3079	2981	4.11
31	A"	3075	2977	0.04
32	A"	3017	2921	19.82
33	A"	1503	1456	1.48
34	A"	1501	1453	6.86
35	A"	1493	1446	1.07
36	A"	1402	1357	5.73
37	A"	1335	1292	1.14
38	A"	1268	1228	0.03
39	A"	1123	1088	1.45
40	A"	1036	1003	0.08
41	A"	950	920	0.39
42	A"	925	896	0.62
43	A"	787	762	2.54
44	A"	308	299	1.72
45	A"	235	228	0.07
46	A"	225	218	0.01
47	A"	64	62	1.01
48	A"	53	52	0.90

Unscaled Zero Point Vibrational Energy (zpe) 35197.0 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 34081.3 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 TPSSh/cc-pVTZ

A	B	C
0.15711	0.05154	0.05018

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.662	0.944	0.000
C2	1.467	-0.007	0.000
C3	-1.386	-1.153	1.269
C4	-1.386	-1.153	-1.269
S5	-0.068	0.980	0.000
C6	-1.386	-0.299	0.000
H7	3.592	0.370	0.000
H8	-2.283	0.326	0.000
H9	-1.413	-0.528	2.163
H10	-1.413	-0.528	-2.163
H11	2.654	1.583	0.884
H12	2.654	1.583	-0.884
H13	1.493	-0.644	-0.886
H14	1.493	-0.644	0.886
H15	-2.261	-1.810	1.277
H16	-2.261	-1.810	-1.277
H17	-0.497	-1.786	1.320
H18	-0.497	-1.786	-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		1.5270	4.7321	4.7321	2.7304	4.2345	1.0925	4.9839	4.8425	4.8425	1.0915	1.0915	2.1616	2.1616	5.7834	5.7834	4.3789	4.3789
C2	1.5270		3.3262	3.3262	1.8250	2.8679	2.1578	3.7651	3.6392	3.6392	2.1728	2.1728	1.0915	1.0915	4.3334	4.3334	2.9607	2.9607
C3	4.7321	3.3262		2.5385	2.8100	1.5297	5.3579	2.1453	1.0906	3.4885	4.8949	5.3338	3.6319	2.9483	1.0943	2.7716	1.0923	2.8095
C4	4.7321	3.3262	2.5385		2.8100	1.5297	5.3579	2.1453	3.4885	1.0906	5.3338	4.8949	2.9483	3.6319	2.7716	1.0943	2.8095	1.0923
S5	2.7304	1.8250	2.8100	2.8100		1.8364	3.7103	2.3098	2.9598	2.9598	2.9254	2.9254	2.4202	2.4202	3.7715	3.7715	3.0946	3.0946
C6	4.2345	2.8679	1.5297	1.5297	1.8364		5.0224	1.0934	2.1750	2.1750	4.5442	4.5442	3.0316	3.0316	2.1634	2.1634	2.1777	2.1777
H7	1.0925	2.1578	5.3579	5.3579	3.7103	5.0224		5.8752	5.5256	5.5256	1.7701	1.7701	2.4937	2.4937	6.3744	6.3744	4.8073	4.8073
H8	4.9839	3.7651	2.1453	2.1453	2.3098	1.0934	5.8752		2.4826	2.4826	5.1715	5.1715	3.9979	3.9979	2.4889	2.4889	3.0644	3.0644
H9	4.8425	3.6392	1.0906	3.4885	2.9598	2.1750	5.5256	2.4826		4.3254	4.7579	5.5033	4.2133	3.1760	1.7740	3.7677	1.7698	3.8143
H10	4.8425	3.6392	3.4885	1.0906	2.9598	2.1750	5.5256	2.4826	4.3254		5.5033	4.7579	3.1760	4.2133	3.7677	1.7740	3.8143	1.7698
H11	1.0915	2.1728	4.8949	5.3338	2.9254	4.5442	1.7701	5.1715	4.7579	5.5033		1.7684	3.0731	2.5120	5.9857	6.3519	4.6344	5.1132
H12	1.0915	2.1728	5.3338	4.8949	2.9254	4.5442	1.7701	5.1715	5.5033	4.7579	1.7684		2.5120	3.0731	6.3519	5.9857	5.1132	4.6344
H13	2.1616	1.0915	3.6319	2.9483	2.4202	3.0316	2.4937	3.9979	4.2133	3.1760	3.0731	2.5120		1.7721	4.4863	3.9497	3.1828	2.3352
H14	2.1616	1.0915	2.9483	3.6319	2.4202	3.0316	2.4937	3.9979	3.1760	4.2133	2.5120	3.0731	1.7721		3.9497	4.4863	2.3352	3.1828
H15	5.7834	4.3334	1.0943	2.7716	3.7715	2.1634	6.3744	2.4889	1.7740	3.7677	5.9857	6.3519	4.4863	3.9497		2.5543	1.7638	3.1389
H16	5.7834	4.3334	2.7716	1.0943	3.7715	2.1634	6.3744	2.4889	3.7677	1.7740	6.3519	5.9857	3.9497	4.4863	2.5543		3.1389	1.7638
H17	4.3789	2.9607	1.0923	2.8095	3.0946	2.1777	4.8073	3.0644	1.7698	3.8143	4.6344	5.1132	3.1828	2.3352	1.7638	3.1389		2.6393
H18	4.3789	2.9607	2.8095	1.0923	3.0946	2.1777	4.8073	3.0644	3.8143	1.7698	5.1132	4.6344	2.3352	3.1828	3.1389	1.7638	2.6393

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	108.765	C1	C2	H13	110.172
C1	C2	H14	110.172	C2	C1	H7	109.816
C2	C1	H11	111.064	C2	C1	H12	111.064
C2	S5	C6	103.123	C3	C6	C4	112.145
C3	C6	S5	112.873	C3	C6	H8	108.597
C4	C6	S5	112.873	C4	C6	H8	108.597
S5	C2	H13	109.589	S5	C2	H14	109.589
S5	C6	H8	101.016	C6	C3	H9	111.098
C6	C3	H15	109.961	C6	C3	H17	111.217
C6	C4	H10	111.098	C6	C4	H16	109.961
C6	C4	H18	111.217	H7	C1	H11	108.296
H7	C1	H12	108.296	H9	C3	H15	108.573
H9	C3	H17	108.339	H10	C4	H16	108.573
H10	C4	H18	108.339	H11	C1	H12	108.213
H13	C2	H14	108.543	H15	C3	H17	107.540
H16	C4	H18	107.540

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.225
2	C	-0.111
3	C	-0.210
4	C	-0.210
5	S	-0.140
6	C	-0.037
7	H	0.075
8	H	0.075
9	H	0.086
10	H	0.086
11	H	0.082
12	H	0.082
13	H	0.082
14	H	0.082
15	H	0.069
16	H	0.069
17	H	0.072
18	H	0.072

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

	x	y	z	Total
	0.129	-1.619	0.000	1.624
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	14.247	1.518	0.000
y	1.518	11.694	0.000
z	0.000	0.000	10.714

<r²> (average value of r²) Å²

<r²>	266.906
(<r²>)^1/2	16.337

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

using model chemistry: TPSSh/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: TPSSh/cc-pVTZ

States and conformations

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