CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-593.870320
Energy at 298.15K	-593.883483
Nuclear repulsion energy	313.265682

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	2972	43.69
2	A	3256	2956	38.94
3	A	3248	2949	76.07
4	A	3213	2918	17.64
5	A	3202	2908	8.10
6	A	3181	2888	46.98
7	A	3178	2886	34.67
8	A	1606	1458	5.32
9	A	1600	1453	3.33
10	A	1599	1452	9.71
11	A	1593	1446	1.14
12	A	1528	1387	2.11
13	A	1519	1380	0.89
14	A	1406	1277	11.68
15	A	1405	1276	42.61
16	A	1278	1161	8.13
17	A	1182	1073	18.34
18	A	1131	1027	0.29
19	A	1059	962	3.00
20	A	961	873	1.64
21	A	747	679	2.46
22	A	658	597	3.80
23	A	498	452	1.24
24	A	396	360	0.10
25	A	310	281	0.73
26	A	275	250	0.01
27	A	170	155	0.26
28	A	3279	2977	32.11
29	A	3269	2968	39.32
30	A	3255	2955	0.05
31	A	3239	2941	0.44
32	A	3173	2881	22.93
33	A	1591	1445	0.23
34	A	1588	1442	7.99
35	A	1582	1436	0.44
36	A	1514	1375	4.61
37	A	1447	1314	0.51
38	A	1367	1241	0.03
39	A	1211	1099	1.64
40	A	1120	1017	0.01
41	A	1027	933	0.04
42	A	998	906	0.60
43	A	846	768	2.21
44	A	346	314	1.66
45	A	265	241	0.07
46	A	251	227	0.00
47	A	76	69	1.55
48	A	40	36	0.66

Unscaled Zero Point Vibrational Energy (zpe) 37477.2 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 34029.3 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/cc-pVDZ

A	B	C
0.15805	0.05118	0.04975

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.735	0.778	0.000
C2	1.483	-0.094	0.000
C3	-1.477	-1.059	1.269
C4	-1.477	-1.059	-1.269
S5	0.000	0.972	0.000
C6	-1.406	-0.212	0.000
H7	3.628	0.149	0.000
H8	-2.257	0.473	0.000
H9	-1.456	-0.432	2.161
H10	-1.456	-0.432	-2.161
H11	2.769	1.417	0.884
H12	2.769	1.417	-0.884
H13	1.474	-0.732	-0.883
H14	1.474	-0.732	0.883
H15	-2.402	-1.641	1.279
H16	-2.402	-1.641	-1.279
H17	-0.646	-1.765	1.328
H18	-0.646	-1.765	-1.328

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5249	4.7663	4.7663	2.7415	4.2576	1.0923	5.0009	4.8676	4.8676	1.0915	1.0915	2.1564	2.1564	5.8203	5.8203	4.4339	4.4339
C2	1.5249		3.3621	3.3621	1.8268	2.8920	2.1581	3.7831	3.6638	3.6638	2.1720	2.1720	1.0899	1.0899	4.3737	4.3737	3.0153	3.0153
C3	4.7663	3.3621		2.5387	2.8138	1.5273	5.3966	2.1372	1.0902	3.4872	4.9299	5.3658	3.6668	2.9934	1.0938	2.7731	1.0921	2.8172
C4	4.7663	3.3621	2.5387		2.8138	1.5273	5.3966	2.1372	3.4872	1.0902	5.3658	4.9299	2.9934	3.6668	2.7731	1.0938	2.8172	1.0921
S5	2.7415	1.8268	2.8138	2.8138		1.8388	3.7200	2.3115	2.9600	2.9600	2.9404	2.9404	2.4204	2.4204	3.7734	3.7734	3.1107	3.1107
C6	4.2576	2.8920	1.5273	1.5273	1.8388		5.0469	1.0926	2.1727	2.1727	4.5682	4.5682	3.0570	3.0570	2.1610	2.1610	2.1804	2.1804
H7	1.0923	2.1581	5.3966	5.3966	3.7200	5.0469		5.8937	5.5543	5.5543	1.7685	1.7685	2.4892	2.4892	6.4189	6.4189	4.8675	4.8675
H8	5.0009	3.7831	2.1372	2.1372	2.3115	1.0926	5.8937		2.4762	2.4762	5.1896	5.1896	4.0190	4.0190	2.4755	2.4755	3.0613	3.0613
H9	4.8676	3.6638	1.0902	3.4872	2.9600	2.1727	5.5543	2.4762		4.3221	4.7853	5.5263	4.2357	3.2102	1.7710	3.7672	1.7685	3.8222
H10	4.8676	3.6638	3.4872	1.0902	2.9600	2.1727	5.5543	2.4762	4.3221		5.5263	4.7853	3.2102	4.2357	3.7672	1.7710	3.8222	1.7685
H11	1.0915	2.1720	4.9299	5.3658	2.9404	4.5682	1.7685	5.1896	4.7853	5.5263		1.7677	3.0694	2.5096	6.0211	6.3855	4.6891	5.1656
H12	1.0915	2.1720	5.3658	4.9299	2.9404	4.5682	1.7685	5.1896	5.5263	4.7853	1.7677		2.5096	3.0694	6.3855	6.0211	5.1656	4.6891
H13	2.1564	1.0899	3.6668	2.9934	2.4204	3.0570	2.4892	4.0190	4.2357	3.2102	3.0694	2.5096		1.7666	4.5306	4.0009	3.2329	2.3996
H14	2.1564	1.0899	2.9934	3.6668	2.4204	3.0570	2.4892	4.0190	3.2102	4.2357	2.5096	3.0694	1.7666		4.0009	4.5306	2.3996	3.2329
H15	5.8203	4.3737	1.0938	2.7731	3.7734	2.1610	6.4189	2.4755	1.7710	3.7672	6.0211	6.3855	4.5306	4.0009		2.5579	1.7615	3.1461
H16	5.8203	4.3737	2.7731	1.0938	3.7734	2.1610	6.4189	2.4755	3.7672	1.7710	6.3855	6.0211	4.0009	4.5306	2.5579		3.1461	1.7615
H17	4.4339	3.0153	1.0921	2.8172	3.1107	2.1804	4.8675	3.0613	1.7685	3.8222	4.6891	5.1656	3.2329	2.3996	1.7615	3.1461		2.6566
H18	4.4339	3.0153	2.8172	1.0921	3.1107	2.1804	4.8675	3.0613	3.8222	1.7685	5.1656	4.6891	2.3996	3.2329	3.1461	1.7615	2.6566

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	109.430	C1	C2	H13	110.000
C1	C2	H14	110.000	C2	C1	H7	109.989
C2	C1	H11	111.144	C2	C1	H12	111.144
C2	S5	C6	104.179	C3	C6	C4	112.421
C3	C6	S5	113.097	C3	C6	H8	108.176
C4	C6	S5	113.097	C4	C6	H8	108.176
S5	C2	H13	109.560	S5	C2	H14	109.560
S5	C6	H8	101.022	C6	C3	H9	111.113
C6	C3	H15	109.961	C6	C3	H17	111.617
C6	C4	H10	111.113	C6	C4	H16	109.961
C6	C4	H18	111.617	H7	C1	H11	108.156
H7	C1	H12	108.156	H9	C3	H15	108.366
H9	C3	H17	108.264	H10	C4	H16	108.366
H10	C4	H18	108.264	H11	C1	H12	108.144
H13	C2	H14	108.274	H15	C3	H17	107.387
H16	C4	H18	107.387

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	C	-0.031	-0.112
2	C	-0.176	0.212
3	C	0.022	-0.231
4	C	0.022	-0.231
5	S	-0.066	-0.437
6	C	-0.282	0.348
7	H	0.036	0.008
8	H	0.058	0.041
9	H	0.044	0.044
10	H	0.044	0.044
11	H	0.045	0.053
12	H	0.045	0.053
13	H	0.060	-0.004
14	H	0.060	-0.004
15	H	0.031	0.042
16	H	0.031	0.042
17	H	0.030	0.066
18	H	0.030	0.066

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

	x	y	z	Total
	0.033	-1.709	0.000	1.709
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.432	0.057	0.000
y	0.057	-49.917	0.000
z	0.000	0.000	-48.623

Traceless
	x	y	z
x	5.838	0.057	0.000
y	0.057	-3.889	0.000
z	0.000	0.000	-1.948

Polar
3z²-r²	-3.897
x²-y²	6.485
xy	0.057
xz	0.000
yz	0.000

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

	x	y	z
x	12.701	1.039	0.000
y	1.039	9.929	0.000
z	0.000	0.000	9.089

<r²> (average value of r²) Å²

<r²>	268.665
(<r²>)^1/2	16.391

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

using model chemistry: HF/cc-pVDZ

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/cc-pVDZ

States and conformations

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