CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-596.069139
Energy at 298.15K	-596.081840
HF Energy	-596.069139
Nuclear repulsion energy	313.012821

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3005	26.90
2	A'	3090	2989	24.34
3	A'	3080	2979	55.66
4	A'	3041	2943	21.68
5	A'	3031	2932	6.22
6	A'	3030	2931	27.77
7	A'	3024	2926	38.46
8	A'	1509	1460	4.75
9	A'	1504	1455	4.68
10	A'	1501	1452	11.92
11	A'	1489	1441	1.78
12	A'	1420	1374	3.03
13	A'	1413	1367	1.67
14	A'	1294	1252	28.14
15	A'	1292	1250	8.45
16	A'	1184	1146	8.81
17	A'	1096	1061	18.52
18	A'	1049	1015	0.39
19	A'	988	956	3.74
20	A'	887	858	1.48
21	A'	680	658	0.97
22	A'	601	581	1.95
23	A'	464	449	1.29
24	A'	369	357	0.10
25	A'	286	277	0.84
26	A'	249	240	0.12
27	A'	154	149	0.27
28	A"	3104	3003	0.51
29	A"	3102	3001	43.41
30	A"	3078	2978	1.95
31	A"	3072	2972	0.07
32	A"	3019	2921	17.60
33	A"	1494	1446	2.12
34	A"	1491	1443	7.51
35	A"	1485	1437	1.42
36	A"	1401	1356	8.00
37	A"	1338	1294	0.88
38	A"	1269	1228	0.05
39	A"	1122	1086	1.37
40	A"	1041	1007	0.10
41	A"	955	924	0.42
42	A"	934	904	0.52
43	A"	794	769	3.00
44	A"	319	309	1.22
45	A"	237	229	0.04
46	A"	228	221	0.02
47	A"	68	66	1.55
48	A"	46	45	0.40

Unscaled Zero Point Vibrational Energy (zpe) 35214.8 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 34070.3 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.15711	0.05115	0.04981

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.661	0.989	0.000
C2	1.481	0.021	0.000
C3	-1.384	-1.176	1.269
C4	-1.384	-1.176	-1.269
S5	-0.079	0.976	0.000
C6	-1.384	-0.322	0.000
H7	3.599	0.433	0.000
H8	-2.286	0.292	0.000
H9	-1.417	-0.554	2.162
H10	-1.417	-0.554	-2.162
H11	2.646	1.629	0.882
H12	2.646	1.629	-0.882
H13	1.520	-0.616	-0.883
H14	1.520	-0.616	0.883
H15	-2.254	-1.836	1.276
H16	-2.254	-1.836	-1.276
H17	-0.495	-1.806	1.325
H18	-0.495	-1.806	-1.325

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5266	4.7602	4.7602	2.7398	4.2522	1.0908	4.9965	4.8673	4.8673	1.0900	1.0900	2.1584	2.1584	5.8111	5.8111	4.4198	4.4198
C2	1.5266		3.3539	3.3539	1.8286	2.8850	2.1580	3.7770	3.6614	3.6614	2.1729	2.1729	1.0895	1.0895	4.3619	4.3619	3.0001	3.0001
C3	4.7602	3.3539		2.5385	2.8187	1.5295	5.3877	2.1401	1.0889	3.4878	4.9249	5.3604	3.6573	2.9819	1.0925	2.7701	1.0907	2.8138
C4	4.7602	3.3539	2.5385		2.8187	1.5295	5.3877	2.1401	3.4878	1.0889	5.3604	4.9249	2.9819	3.6573	2.7701	1.0925	2.8138	1.0907
S5	2.7398	1.8286	2.8187	2.8187		1.8410	3.7177	2.3115	2.9680	2.9680	2.9374	2.9374	2.4224	2.4224	3.7776	3.7776	3.1098	3.1098
C6	4.2522	2.8850	1.5295	1.5295	1.8410		5.0397	1.0919	2.1751	2.1751	4.5634	4.5634	3.0488	3.0488	2.1630	2.1630	2.1787	2.1787
H7	1.0908	2.1580	5.3877	5.3877	3.7177	5.0397		5.8873	5.5511	5.5511	1.7659	1.7659	2.4907	2.4907	6.4058	6.4058	4.8512	4.8512
H8	4.9965	3.7770	2.1401	2.1401	2.3115	1.0919	5.8873		2.4793	2.4793	5.1861	5.1861	4.0112	4.0112	2.4818	2.4818	3.0603	3.0603
H9	4.8673	3.6614	1.0889	3.4878	2.9680	2.1751	5.5511	2.4793		4.3249	4.7867	5.5268	4.2314	3.2040	1.7692	3.7643	1.7661	3.8186
H10	4.8673	3.6614	3.4878	1.0889	2.9680	2.1751	5.5511	2.4793	4.3249		5.5268	4.7867	3.2040	4.2314	3.7643	1.7692	3.8186	1.7661
H11	1.0900	2.1729	4.9249	5.3604	2.9374	4.5634	1.7659	5.1861	4.7867	5.5268		1.7648	3.0699	2.5113	6.0142	6.3778	4.6759	5.1518
H12	1.0900	2.1729	5.3604	4.9249	2.9374	4.5634	1.7659	5.1861	5.5268	4.7867	1.7648		2.5113	3.0699	6.3778	6.0142	5.1518	4.6759
H13	2.1584	1.0895	3.6573	2.9819	2.4224	3.0488	2.4907	4.0112	4.2314	3.2040	3.0699	2.5113		1.7664	4.5157	3.9853	3.2179	2.3818
H14	2.1584	1.0895	2.9819	3.6573	2.4224	3.0488	2.4907	4.0112	3.2040	4.2314	2.5113	3.0699	1.7664		3.9853	4.5157	2.3818	3.2179
H15	5.8111	4.3619	1.0925	2.7701	3.7776	2.1630	6.4058	2.4818	1.7692	3.7643	6.0142	6.3778	4.5157	3.9853		2.5526	1.7592	3.1400
H16	5.8111	4.3619	2.7701	1.0925	3.7776	2.1630	6.4058	2.4818	3.7643	1.7692	6.3778	6.0142	3.9853	4.5157	2.5526		3.1400	1.7592
H17	4.4198	3.0001	1.0907	2.8138	3.1098	2.1787	4.8512	3.0603	1.7661	3.8186	4.6759	5.1518	3.2179	2.3818	1.7592	3.1400		2.6503
H18	4.4198	3.0001	2.8138	1.0907	3.1098	2.1787	4.8512	3.0603	3.8186	1.7661	5.1518	4.6759	2.3818	3.2179	3.1400	1.7592	2.6503

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	109.154	C1	C2	H13	110.068
C1	C2	H14	110.068	C2	C1	H7	109.954
C2	C1	H11	111.188	C2	C1	H12	111.188
C2	S5	C6	103.661	C3	C6	C4	112.166
C3	C6	S5	113.176	C3	C6	H8	108.291
C4	C6	S5	113.176	C4	C6	H8	108.291
S5	C2	H13	109.606	S5	C2	H14	109.606
S5	C6	H8	100.920	C6	C3	H9	111.222
C6	C3	H15	110.047	C6	C3	H17	111.409
C6	C4	H10	111.222	C6	C4	H16	110.047
C6	C4	H18	111.409	H7	C1	H11	108.146
H7	C1	H12	108.146	H9	C3	H15	108.397
H9	C3	H17	108.252	H10	C4	H16	108.397
H10	C4	H18	108.252	H11	C1	H12	108.110
H13	C2	H14	108.327	H15	C3	H17	107.381
H16	C4	H18	107.381

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.718
2	C	-0.129
3	C	-0.819
4	C	-0.819
5	S	-0.259
6	C	0.423
7	H	0.168
8	H	0.122
9	H	0.211
10	H	0.211
11	H	0.212
12	H	0.212
13	H	0.178
14	H	0.178
15	H	0.156
16	H	0.156
17	H	0.258
18	H	0.258

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

	x	y	z	Total
	0.133	-1.654	0.000	1.659
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.704	0.548	0.000
y	0.548	-50.085	0.000
z	0.000	0.000	-48.923

Traceless
	x	y	z
x	5.800	0.548	0.000
y	0.548	-3.771	0.000
z	0.000	0.000	-2.028

Polar
3z²-r²	-4.057
x²-y²	6.381
xy	0.548
xz	0.000
yz	0.000

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

	x	y	z
x	14.798	1.506	0.000
y	1.506	12.526	0.000
z	0.000	0.000	11.783

<r²> (average value of r²) Å²

<r²>	268.846
(<r²>)^1/2	16.397

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

using model chemistry: B3LYPultrafine/aug-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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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