CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-595.899749
Energy at 298.15K	-595.912214
Nuclear repulsion energy	293.563570

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 B3LYP/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3009	37.07
2	A'	3128	3007	58.89
3	A'	3070	2951	29.57
4	A'	3062	2944	53.81
5	A'	3051	2932	9.46
6	A'	3043	2925	39.32
7	A'	3034	2917	39.22
8	A'	1532	1472	11.86
9	A'	1528	1469	6.99
10	A'	1521	1462	2.86
11	A'	1509	1451	2.03
12	A'	1501	1443	7.11
13	A'	1440	1384	11.76
14	A'	1436	1381	13.38
15	A'	1383	1330	1.89
16	A'	1328	1276	15.37
17	A'	1277	1228	27.05
18	A'	1135	1092	5.88
19	A'	1084	1042	9.78
20	A'	1062	1021	0.86
21	A'	1013	974	11.03
22	A'	916	880	6.41
23	A'	722	694	4.21
24	A'	638	613	3.57
25	A'	376	361	1.07
26	A'	287	275	0.74
27	A'	268	257	1.15
28	A'	101	98	0.51
29	A"	3152	3030	58.82
30	A"	3139	3017	114.08
31	A"	3125	3004	3.08
32	A"	3121	3000	6.20
33	A"	3092	2973	0.21
34	A"	1522	1464	12.32
35	A"	1514	1455	13.63
36	A"	1324	1272	0.05
37	A"	1276	1226	0.24
38	A"	1253	1205	0.05
39	A"	1079	1037	0.65
40	A"	1054	1013	0.84
41	A"	883	849	0.01
42	A"	808	776	11.53
43	A"	767	737	7.30
44	A"	235	226	0.08
45	A"	228	219	0.00
46	A"	102	98	1.03
47	A"	53	51	0.36
48	A"	35	33	0.37

Unscaled Zero Point Vibrational Energy (zpe) 35666.8 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 34286.5 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 B3LYP/SDD

A	B	C
0.36500	0.03262	0.03082

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.472	2.271	0.000
H2	3.570	2.235	0.000
H3	2.149	2.828	0.888
H4	2.149	2.828	-0.888
C5	1.896	0.848	0.000
H6	2.211	0.294	-0.892
H7	2.211	0.294	0.892
S8	0.000	0.924	0.000
C9	-0.372	-0.933	0.000
H10	0.091	-1.372	-0.892
H11	0.091	-1.372	0.892
C12	-1.892	-1.170	0.000
H13	-2.336	-0.689	0.882
H14	-2.336	-0.689	-0.882
C15	-2.239	-2.676	0.000
H16	-1.830	-3.177	-0.888
H17	-1.830	-3.177	0.888
H18	-3.327	-2.825	0.000

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
C1		1.0984	1.0968	1.0968	1.5351	2.1843	2.1843	2.8151	4.2842	4.4428	4.4428	5.5575	5.7142	5.7142	6.8312	6.9986	6.9986	7.7195
H2	1.0984		1.7769	1.7769	2.1742	2.5319	2.5319	3.8030	5.0574	5.0905	5.0905	6.4365	6.6486	6.6486	7.6069	7.6971	7.6971	8.5537
H3	1.0968	1.7769		1.7761	2.1847	3.0970	2.5347	3.0056	4.6143	5.0048	4.6776	5.7539	5.6995	5.9682	7.0952	7.4199	7.2042	7.9203
H4	1.0968	1.7769	1.7761		2.1847	2.5347	3.0970	3.0056	4.6143	4.6776	5.0048	5.7539	5.9682	5.6995	7.0952	7.2042	7.4199	7.9203
C5	1.5351	2.1742	2.1847	2.1847		1.0960	1.0960	1.8971	2.8836	2.9971	2.9971	4.2918	4.5875	4.5875	5.4328	5.5565	5.5565	6.3846
H6	2.1843	2.5319	3.0970	2.5347	1.0960		1.7831	2.4656	2.9953	2.6964	3.2329	4.4464	4.9783	4.6515	5.4238	5.3273	5.6167	6.4176
H7	2.1843	2.5319	2.5347	3.0970	1.0960	1.7831		2.4656	2.9953	3.2329	2.6964	4.4464	4.6515	4.9783	5.4238	5.6167	5.3273	6.4176
S8	2.8151	3.8030	3.0056	3.0056	1.8971	2.4656	2.4656		1.8939	2.4651	2.4651	2.8224	2.9724	2.9724	4.2395	4.5780	4.5780	5.0121
C9	4.2842	5.0574	4.6143	4.6143	2.8836	2.9953	2.9953	1.8939		1.0968	1.0968	1.5381	2.1665	2.1665	2.5541	2.8198	2.8198	3.5083
H10	4.4428	5.0905	5.0048	4.6776	2.9971	2.6964	3.2329	2.4651	1.0968		1.7839	2.1834	3.0828	2.5210	2.8150	2.6361	3.1807	3.8190
H11	4.4428	5.0905	4.6776	5.0048	2.9971	3.2329	2.6964	2.4651	1.0968	1.7839		2.1834	2.5210	3.0828	2.8150	3.1807	2.6361	3.8190
C12	5.5575	6.4365	5.7539	5.7539	4.2918	4.4464	4.4464	2.8224	1.5381	2.1834	2.1834		1.0989	1.0989	1.5450	2.1953	2.1953	2.1900
H13	5.7142	6.6486	5.6995	5.9682	4.5875	4.9783	4.6515	2.9724	2.1665	3.0828	2.5210	1.0989		1.7649	2.1764	3.0954	2.5391	2.5147
H14	5.7142	6.6486	5.9682	5.6995	4.5875	4.6515	4.9783	2.9724	2.1665	2.5210	3.0828	1.0989	1.7649		2.1764	2.5391	3.0954	2.5147
C15	6.8312	7.6069	7.0952	7.0952	5.4328	5.4238	5.4238	4.2395	2.5541	2.8150	2.8150	1.5450	2.1764	2.1764		1.0985	1.0985	1.0976
H16	6.9986	7.6971	7.4199	7.2042	5.5565	5.3273	5.6167	4.5780	2.8198	2.6361	3.1807	2.1953	3.0954	2.5391	1.0985		1.7759	1.7751
H17	6.9986	7.6971	7.2042	7.4199	5.5565	5.6167	5.3273	4.5780	2.8198	3.1807	2.6361	2.1953	2.5391	3.0954	1.0985	1.7759		1.7751
H18	7.7195	8.5537	7.9203	7.9203	6.3846	6.4176	6.4176	5.0121	3.5083	3.8190	3.8190	2.1900	2.5147	2.5147	1.0976	1.7751	1.7751

picture of Ethyl propyl sulfide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.136	C1	C5	H7	111.136
C1	C5	S8	109.760	H2	C1	H3	108.083
H2	C1	H4	108.083	H2	C1	C5	110.196
H3	C1	H4	108.125	H3	C1	C5	111.120
H4	C1	C5	111.120	C5	S8	C9	99.041
H6	C5	H7	108.878	H6	C5	S8	107.910
H7	C5	S8	107.910	S8	C9	H10	108.044
S8	C9	H11	108.044	S8	C9	C12	110.217
C9	C12	H13	109.354	C9	C12	H14	109.354
C9	C12	C15	111.873	H10	C9	H11	108.827
H10	C9	C12	110.809	H11	C9	C12	110.809
C12	C15	H16	111.158	C12	C15	H17	111.158
C12	C15	H18	110.794	H13	C12	H14	106.832
H13	C12	C15	109.648	H14	C12	C15	109.648
H16	C15	H17	107.865	H16	C15	H18	107.860
H17	C15	H18	107.860

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.604
2	H	0.199
3	H	0.212
4	H	0.212
5	C	-0.537
6	H	0.226
7	H	0.226
8	S	0.135
9	C	-0.577
10	H	0.222
11	H	0.222
12	C	-0.290
13	H	0.195
14	H	0.195
15	C	-0.624
16	H	0.192
17	H	0.192
18	H	0.204

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

	x	y	z	Total
	1.030	-1.445	0.000	1.775
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.072	2.521	0.000
y	2.521	-47.137	0.000
z	0.000	0.000	-47.455

Traceless
	x	y	z
x	4.224	2.521	0.000
y	2.521	-1.873	0.000
z	0.000	0.000	-2.351

Polar
3z²-r²	-4.701
x²-y²	4.065
xy	2.521
xz	0.000
yz	0.000

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

	x	y	z
x	12.227	2.612	0.000
y	2.612	11.616	0.000
z	0.000	0.000	7.786

<r²> (average value of r²) Å²

<r²>	366.991
(<r²>)^1/2	19.157

All results from a given calculation for C₅H₁₂S (Ethyl propyl sulfide)

using model chemistry: B3LYP/SDD

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 (Ethyl propyl sulfide)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₅H₁₂S (Ethyl propyl sulfide)