CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-595.494189
Energy at 298.15K	-595.506696
Nuclear repulsion energy	311.318192

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3071	3053	19.05
2	A	3057	3039	16.95
3	A	3041	3023	52.12
4	A	2976	2959	3.47
5	A	2975	2958	21.86
6	A	2974	2956	43.60
7	A	2967	2950	21.19
8	A	1429	1421	3.13
9	A	1427	1418	4.79
10	A	1420	1412	11.69
11	A	1410	1402	0.87
12	A	1346	1338	2.81
13	A	1341	1333	1.08
14	A	1228	1221	19.67
15	A	1222	1215	21.66
16	A	1135	1128	10.07
17	A	1058	1052	17.57
18	A	1015	1009	5.02
19	A	970	964	4.79
20	A	880	875	1.27
21	A	671	667	0.63
22	A	594	591	2.00
23	A	453	451	1.87
24	A	355	353	0.06
25	A	278	277	0.83
26	A	248	247	0.19
27	A	150	149	0.24
28	A	3069	3051	9.49
29	A	3064	3046	24.89
30	A	3037	3019	0.49
31	A	3024	3006	8.14
32	A	2963	2946	18.57
33	A	1414	1406	1.57
34	A	1410	1402	7.35
35	A	1401	1393	0.67
36	A	1329	1321	7.77
37	A	1278	1271	1.59
38	A	1208	1201	0.25
39	A	1107	1100	1.82
40	A	991	985	0.03
41	A	919	914	0.23
42	A	894	889	1.01
43	A	768	763	4.07
44	A	311	309	1.91
45	A	243	242	0.04
46	A	226	225	0.00
47	A	64	63	1.14
48	A	44	43	0.58

Unscaled Zero Point Vibrational Energy (zpe) 34226.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 34028.3 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 PBEPBE/cc-pVDZ

A	B	C
0.15451	0.05096	0.04969

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.679	0.946	0.000
C2	1.482	-0.004	0.000
C3	-1.397	-1.159	1.275
C4	-1.397	-1.159	-1.275
S5	-0.069	0.990	0.000
C6	-1.397	-0.310	0.000
H7	3.628	0.372	0.000
H8	-2.305	0.332	0.000
H9	-1.427	-0.524	2.182
H10	-1.427	-0.524	-2.182
H11	2.674	1.600	0.896
H12	2.674	1.600	-0.896
H13	1.503	-0.655	-0.899
H14	1.503	-0.655	0.899
H15	-2.280	-1.833	1.289
H16	-2.280	-1.833	-1.289
H17	-0.494	-1.802	1.333
H18	-0.494	-1.802	-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		1.5284	4.7615	4.7615	2.7487	4.2653	1.1090	5.0217	4.8766	4.8766	1.1089	1.1089	2.1807	2.1807	5.8292	5.8292	4.4050	4.4050
C2	1.5284		3.3538	3.3538	1.8420	2.8953	2.1784	3.8019	3.6731	3.6731	2.1895	2.1895	1.1099	1.1099	4.3772	4.3772	2.9863	2.9863
C3	4.7615	3.3538		2.5497	2.8290	1.5318	5.4053	2.1618	1.1071	3.5144	4.9319	5.3752	3.6588	2.9671	1.1110	2.7942	1.1098	2.8336
C4	4.7615	3.3538	2.5497		2.8290	1.5318	5.4053	2.1618	3.5144	1.1071	5.3752	4.9319	2.9671	3.6588	2.7942	1.1110	2.8336	1.1098
S5	2.7487	1.8420	2.8290	2.8290		1.8577	3.7482	2.3303	2.9823	2.9823	2.9494	2.9494	2.4458	2.4458	3.8100	3.8100	3.1227	3.1227
C6	4.2653	2.8953	1.5318	1.5318	1.8577		5.0708	1.1120	2.1924	2.1924	4.5847	4.5847	3.0553	3.0553	2.1822	2.1822	2.1952	2.1952
H7	1.1090	2.1784	5.4053	5.4053	3.7482	5.0708		5.9328	5.5778	5.5778	1.7944	1.7944	2.5254	2.5254	6.4361	6.4361	4.8474	4.8474
H8	5.0217	3.8019	2.1618	2.1618	2.3303	1.1120	5.9328		2.5030	2.5030	5.2150	5.2150	4.0349	4.0349	2.5204	2.5204	3.1001	3.1001
H9	4.8766	3.6731	1.1071	3.5144	2.9823	2.1924	5.5778	2.5030		4.3633	4.7936	5.5496	4.2529	3.2007	1.7994	3.8061	1.7950	3.8542
H10	4.8766	3.6731	3.5144	1.1071	2.9823	2.1924	5.5778	2.5030	4.3633		5.5496	4.7936	3.2007	4.2529	3.8061	1.7994	3.8542	1.7950
H11	1.1089	2.1895	4.9319	5.3752	2.9494	4.5847	1.7944	5.2150	4.7936	5.5496		1.7922	3.1104	2.5403	6.0396	6.4107	4.6692	5.1555
H12	1.1089	2.1895	5.3752	4.9319	2.9494	4.5847	1.7944	5.2150	5.5496	4.7936	1.7922		2.5403	3.1104	6.4107	6.0396	5.1555	4.6692
H13	2.1807	1.1099	3.6588	2.9671	2.4458	3.0553	2.5254	4.0349	4.2529	3.2007	3.1104	2.5403		1.7974	4.5257	3.9810	3.2072	2.3440
H14	2.1807	1.1099	2.9671	3.6588	2.4458	3.0553	2.5254	4.0349	3.2007	4.2529	2.5403	3.1104	1.7974		3.9810	4.5257	2.3440	3.2072
H15	5.8292	4.3772	1.1110	2.7942	3.8100	2.1822	6.4361	2.5204	1.7994	3.8061	6.0396	6.4107	4.5257	3.9810		2.5780	1.7860	3.1722
H16	5.8292	4.3772	2.7942	1.1110	3.8100	2.1822	6.4361	2.5204	3.8061	1.7994	6.4107	6.0396	3.9810	4.5257	2.5780		3.1722	1.7860
H17	4.4050	2.9863	1.1098	2.8336	3.1227	2.1952	4.8474	3.1001	1.7950	3.8542	4.6692	5.1555	3.2072	2.3440	1.7860	3.1722		2.6660
H18	4.4050	2.9863	2.8336	1.1098	3.1227	2.1952	4.8474	3.1001	3.8542	1.7950	5.1555	4.6692	2.3440	3.2072	3.1722	1.7860	2.6660

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	108.929	C1	C2	H13	110.492
C1	C2	H14	110.492	C2	C1	H7	110.362
C2	C1	H11	111.249	C2	C1	H12	111.249
C2	S5	C6	102.994	C3	C6	C4	112.669
C3	C6	S5	112.810	C3	C6	H8	108.669
C4	C6	S5	112.810	C4	C6	H8	108.669
S5	C2	H13	109.386	S5	C2	H14	109.386
S5	C6	H8	100.356	C6	C3	H9	111.346
C6	C3	H15	110.311	C6	C3	H17	111.404
C6	C4	H10	111.346	C6	C4	H16	110.311
C6	C4	H18	111.404	H7	C1	H11	108.011
H7	C1	H12	108.011	H9	C3	H15	108.428
H9	C3	H17	108.131	H10	C4	H16	108.428
H10	C4	H18	108.131	H11	C1	H12	107.826
H13	C2	H14	108.137	H15	C3	H17	107.066
H16	C4	H18	107.066

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.052
2	C	-0.169
3	C	0.000
4	C	0.000
5	S	-0.054
6	C	-0.235
7	H	0.037
8	H	0.048
9	H	0.039
10	H	0.039
11	H	0.047
12	H	0.047
13	H	0.061
14	H	0.061
15	H	0.032
16	H	0.032
17	H	0.035
18	H	0.035

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

	x	y	z	Total
	0.120	-1.495	0.000	1.500
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.206	0.547	0.000
y	0.547	-48.956	0.000
z	0.000	0.000	-48.123

Traceless
	x	y	z
x	5.334	0.547	0.000
y	0.547	-3.292	0.000
z	0.000	0.000	-2.042

Polar
3z²-r²	-4.084
x²-y²	5.750
xy	0.547
xz	0.000
yz	0.000

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

	x	y	z
x	13.707	1.544	0.000
y	1.544	10.941	0.000
z	0.000	0.000	9.914

<r²> (average value of r²) Å²

<r²>	269.740
(<r²>)^1/2	16.424

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

using model chemistry: PBEPBE/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: PBEPBE/cc-pVDZ

States and conformations

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