CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-595.470793
Energy at 298.15K	-595.483340
Nuclear repulsion energy	311.701982

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3078	3028	23.13
2	A	3065	3015	20.42
3	A	3050	3000	57.85
4	A	2991	2942	28.34
5	A	2989	2940	30.59
6	A	2985	2936	8.21
7	A	2981	2932	21.80
8	A	1490	1465	4.14
9	A	1487	1462	5.59
10	A	1481	1457	13.00
11	A	1466	1442	2.47
12	A	1394	1371	3.81
13	A	1387	1365	2.14
14	A	1266	1246	28.86
15	A	1263	1242	13.43
16	A	1159	1140	8.39
17	A	1077	1059	24.58
18	A	1032	1015	1.78
19	A	982	966	4.90
20	A	883	868	1.22
21	A	676	665	0.58
22	A	597	587	2.18
23	A	454	447	2.02
24	A	359	353	0.10
25	A	281	276	1.05
26	A	251	247	0.27
27	A	155	152	0.27
28	A	3077	3026	6.05
29	A	3075	3024	32.48
30	A	3045	2994	1.14
31	A	3035	2985	8.34
32	A	2977	2928	17.04
33	A	1476	1451	2.88
34	A	1472	1448	6.73
35	A	1464	1439	0.65
36	A	1374	1352	8.24
37	A	1303	1282	1.24
38	A	1241	1220	0.27
39	A	1114	1096	1.43
40	A	1024	1007	0.14
41	A	936	920	0.15
42	A	911	896	1.63
43	A	781	768	5.22
44	A	312	307	1.73
45	A	248	244	0.02
46	A	234	230	0.04
47	A	70	69	1.68
48	A	38	38	0.42

Unscaled Zero Point Vibrational Energy (zpe) 34741.1 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 34167.9 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 PBEPBEultrafine/6-31G*

A	B	C
0.15469	0.05105	0.04978

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.682	0.937	0.000
C2	1.479	-0.009	0.000
C3	-1.398	-1.154	1.275
C4	-1.398	-1.154	-1.275
S5	-0.066	0.989	0.000
C6	-1.398	-0.302	0.000
H7	3.621	0.357	0.000
H8	-2.306	0.331	0.000
H9	-1.432	-0.523	2.178
H10	-1.432	-0.523	-2.178
H11	2.680	1.585	0.892
H12	2.680	1.585	-0.892
H13	1.503	-0.657	-0.894
H14	1.503	-0.657	0.894
H15	-2.276	-1.826	1.285
H16	-2.276	-1.826	-1.285
H17	-0.498	-1.791	1.333
H18	-0.498	-1.791	-1.333

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5305	4.7585	4.7585	2.7484	4.2640	1.1037	5.0242	4.8783	4.8783	1.1029	1.1029	2.1745	2.1745	5.8193	5.8193	4.3965	4.3965
C2	1.5305		3.3485	3.3485	1.8397	2.8919	2.1736	3.7998	3.6714	3.6714	2.1865	2.1865	1.1039	1.1039	4.3646	4.3646	2.9764	2.9764
C3	4.7585	3.3485		2.5498	2.8274	1.5333	5.3949	2.1572	1.1018	3.5099	4.9273	5.3692	3.6560	2.9679	1.1056	2.7884	1.1041	2.8317
C4	4.7585	3.3485	2.5498		2.8274	1.5333	5.3949	2.1572	3.5099	1.1018	5.3692	4.9273	2.9679	3.6560	2.7884	1.1056	2.8317	1.1041
S5	2.7484	1.8397	2.8274	2.8274		1.8555	3.7410	2.3345	2.9826	2.9826	2.9479	2.9479	2.4434	2.4434	3.8029	3.8029	3.1135	3.1135
C6	4.2640	2.8919	1.5333	1.5333	1.8555		5.0626	1.1064	2.1891	2.1891	4.5812	4.5812	3.0563	3.0563	2.1781	2.1781	2.1918	2.1918
H7	1.1037	2.1736	5.3949	5.3949	3.7410	5.0626		5.9270	5.5725	5.5725	1.7859	1.7859	2.5131	2.5131	6.4184	6.4184	4.8334	4.8334
H8	5.0242	3.7998	2.1572	2.1572	2.3345	1.1064	5.9270		2.4970	2.4970	5.2176	5.2176	4.0347	4.0347	2.5109	2.5109	3.0897	3.0897
H9	4.8783	3.6714	1.1018	3.5099	2.9826	2.1891	5.5725	2.4970		4.3553	4.7962	5.5476	4.2503	3.2061	1.7907	3.7946	1.7865	3.8478
H10	4.8783	3.6714	3.5099	1.1018	2.9826	2.1891	5.5725	2.4970	4.3553		5.5476	4.7962	3.2061	4.2503	3.7946	1.7907	3.8478	1.7865
H11	1.1029	2.1865	4.9273	5.3692	2.9479	4.5812	1.7859	5.2176	4.7962	5.5476		1.7846	3.0986	2.5320	6.0290	6.3980	4.6572	5.1428
H12	1.1029	2.1865	5.3692	4.9273	2.9479	4.5812	1.7859	5.2176	5.5476	4.7962	1.7846		2.5320	3.0986	6.3980	6.0290	5.1428	4.6572
H13	2.1745	1.1039	3.6560	2.9679	2.4434	3.0563	2.5131	4.0347	4.2503	3.2061	3.0986	2.5320		1.7877	4.5159	3.9748	3.2015	2.3415
H14	2.1745	1.1039	2.9679	3.6560	2.4434	3.0563	2.5131	4.0347	3.2061	4.2503	2.5320	3.0986	1.7877		3.9748	4.5159	2.3415	3.2015
H15	5.8193	4.3646	1.1056	2.7884	3.8029	2.1781	6.4184	2.5109	1.7907	3.7946	6.0290	6.3980	4.5159	3.9748		2.5699	1.7788	3.1650
H16	5.8193	4.3646	2.7884	1.1056	3.8029	2.1781	6.4184	2.5109	3.7946	1.7907	6.3980	6.0290	3.9748	4.5159	2.5699		3.1650	1.7788
H17	4.3965	2.9764	1.1041	2.8317	3.1135	2.1918	4.8334	3.0897	1.7865	3.8478	4.6572	5.1428	3.2015	2.3415	1.7788	3.1650		2.6667
H18	4.3965	2.9764	2.8317	1.1041	3.1135	2.1918	4.8334	3.0897	3.8478	1.7865	5.1428	4.6572	2.3415	3.2015	3.1650	1.7788	2.6667

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	108.928	C1	C2	H13	110.211
C1	C2	H14	110.211	C2	C1	H7	110.154
C2	C1	H11	111.216	C2	C1	H12	111.216
C2	S5	C6	103.002	C3	C6	C4	112.504
C3	C6	S5	112.749	C3	C6	H8	108.531
C4	C6	S5	112.749	C4	C6	H8	108.531
S5	C2	H13	109.674	S5	C2	H14	109.674
S5	C6	H8	100.992	C6	C3	H9	111.300
C6	C3	H15	110.200	C6	C3	H17	111.371
C6	C4	H10	111.300	C6	C4	H16	110.200
C6	C4	H18	111.371	H7	C1	H11	108.069
H7	C1	H12	108.069	H9	C3	H15	108.437
H9	C3	H17	108.170	H10	C4	H16	108.437
H10	C4	H18	108.170	H11	C1	H12	107.997
H13	C2	H14	108.133	H15	C3	H17	107.221
H16	C4	H18	107.221

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.494
2	C	-0.435
3	C	-0.475
4	C	-0.475
5	S	0.083
6	C	-0.268
7	H	0.165
8	H	0.184
9	H	0.176
10	H	0.176
11	H	0.179
12	H	0.179
13	H	0.182
14	H	0.182
15	H	0.160
16	H	0.160
17	H	0.161
18	H	0.161

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

	x	y	z	Total
	0.155	-1.706	0.000	1.713
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.475	0.620	0.000
y	0.620	-48.847	0.000
z	0.000	0.000	-47.765

Traceless
	x	y	z
x	5.831	0.620	0.000
y	0.620	-3.727	0.000
z	0.000	0.000	-2.104

Polar
3z²-r²	-4.208
x²-y²	6.372
xy	0.620
xz	0.000
yz	0.000

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

	x	y	z
x	12.847	1.372	0.000
y	1.372	10.353	0.000
z	0.000	0.000	9.378

<r²> (average value of r²) Å²

<r²>	269.005
(<r²>)^1/2	16.401

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

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

States and conformations

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