CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-595.965314
Energy at 298.15K	-595.978014
HF Energy	-595.965314
Nuclear repulsion energy	299.579420

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	2997	2.00
2	A'	3138	2997	56.89
3	A'	3068	2930	29.79
4	A'	3065	2927	30.86
5	A'	3060	2923	20.88
6	A'	3057	2920	49.17
7	A'	3056	2918	4.33
8	A'	1521	1453	6.97
9	A'	1509	1441	2.04
10	A'	1509	1441	2.78
11	A'	1503	1436	0.38
12	A'	1496	1429	7.93
13	A'	1433	1368	3.26
14	A'	1421	1357	4.93
15	A'	1400	1337	2.77
16	A'	1321	1262	14.62
17	A'	1282	1224	28.65
18	A'	1136	1085	3.41
19	A'	1079	1030	4.12
20	A'	1064	1016	0.20
21	A'	1009	964	4.67
22	A'	927	885	2.46
23	A'	786	751	1.85
24	A'	706	674	1.01
25	A'	393	375	0.34
26	A'	306	293	0.57
27	A'	280	267	1.00
28	A'	108	104	0.23
29	A"	3142	3001	25.45
30	A"	3134	2993	65.31
31	A"	3115	2975	1.49
32	A"	3110	2970	11.40
33	A"	3095	2956	1.46
34	A"	1505	1437	9.45
35	A"	1497	1429	10.56
36	A"	1341	1281	0.37
37	A"	1274	1217	0.01
38	A"	1258	1201	0.02
39	A"	1087	1038	0.93
40	A"	1052	1005	0.08
41	A"	888	848	0.01
42	A"	800	764	4.39
43	A"	767	732	2.24
44	A"	239	228	0.02
45	A"	229	219	0.16
46	A"	124	118	1.12
47	A"	67	64	0.58
48	A"	27	26	0.08

Unscaled Zero Point Vibrational Energy (zpe) 35761.8 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 34152.6 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 wB97X-D/TZVP

A	B	C
0.38110	0.03410	0.03224

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.388	2.267	0.000
H2	3.479	2.239	0.000
H3	2.063	2.819	0.884
H4	2.063	2.819	-0.884
C5	1.824	0.853	0.000
H6	2.163	0.309	-0.884
H7	2.163	0.309	0.884
S8	0.000	0.893	0.000
C9	-0.345	-0.897	0.000
H10	0.115	-1.345	-0.884
H11	0.115	-1.345	0.884
C12	-1.846	-1.164	0.000
H13	-2.296	-0.692	0.877
H14	-2.296	-0.692	-0.877
C15	-2.161	-2.657	0.000
H16	-1.744	-3.147	-0.883
H17	-1.744	-3.147	0.883
H18	-3.238	-2.832	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		1.0916	1.0911	1.0911	1.5223	2.1603	2.1603	2.7549	4.1815	4.3587	4.3587	5.4499	5.6093	5.6093	6.7042	6.8672	6.8672	7.5934
H2	1.0916		1.7667	1.7667	2.1586	2.4978	2.4978	3.7302	4.9460	4.9946	4.9946	6.3198	6.5354	6.5354	7.4692	7.5539	7.5539	8.4169
H3	1.0911	1.7667		1.7676	2.1683	3.0714	2.5119	2.9573	4.5158	4.9256	4.5974	5.6506	5.5973	5.8677	6.9725	7.2938	7.0766	7.7990
H4	1.0911	1.7667	1.7676		2.1683	2.5119	3.0714	2.9573	4.5158	4.5974	4.9256	5.6506	5.8677	5.5973	6.9725	7.0766	7.2938	7.7990
C5	1.5223	2.1586	2.1683	2.1683		1.0918	1.0918	1.8245	2.7876	2.9217	2.9217	4.1882	4.4869	4.4869	5.3111	5.4320	5.4320	6.2620
H6	2.1603	2.4978	3.0714	2.5119	1.0918		1.7674	2.4084	2.9200	2.6325	3.1710	4.3615	4.8973	4.5698	5.3178	5.2155	5.5065	6.3105
H7	2.1603	2.4978	2.5119	3.0714	1.0918	1.7674		2.4084	2.9200	3.1710	2.6325	4.3615	4.5698	4.8973	5.3178	5.5065	5.2155	6.3105
S8	2.7549	3.7302	2.9573	2.9573	1.8245	2.4084	2.4084		1.8238	2.4098	2.4098	2.7644	2.9247	2.9247	4.1567	4.4878	4.4878	4.9363
C9	4.1815	4.9460	4.5158	4.5158	2.7876	2.9200	2.9200	1.8238		1.0928	1.0928	1.5245	2.1488	2.1488	2.5290	2.7917	2.7917	3.4806
H10	4.3587	4.9946	4.9256	4.5974	2.9217	2.6325	3.1710	2.4098	1.0928		1.7683	2.1590	3.0565	2.4982	2.7723	2.5883	3.1339	3.7735
H11	4.3587	4.9946	4.5974	4.9256	2.9217	3.1710	2.6325	2.4098	1.0928	1.7683		2.1590	2.4982	3.0565	2.7723	3.1339	2.5883	3.7735
C12	5.4499	6.3198	5.6506	5.6506	4.1882	4.3615	4.3615	2.7644	1.5245	2.1590	2.1590		1.0930	1.0930	1.5259	2.1724	2.1724	2.1727
H13	5.6093	6.5354	5.5973	5.8677	4.4869	4.8973	4.5698	2.9247	2.1488	3.0565	2.4982	1.0930		1.7540	2.1562	3.0703	2.5159	2.4975
H14	5.6093	6.5354	5.8677	5.5973	4.4869	4.5698	4.8973	2.9247	2.1488	2.4982	3.0565	1.0930	1.7540		2.1562	2.5159	3.0703	2.4975
C15	6.7042	7.4692	6.9725	6.9725	5.3111	5.3178	5.3178	4.1567	2.5290	2.7723	2.7723	1.5259	2.1562	2.1562		1.0924	1.0924	1.0912
H16	6.8672	7.5539	7.2938	7.0766	5.4320	5.2155	5.5065	4.4878	2.7917	2.5883	3.1339	2.1724	3.0703	2.5159	1.0924		1.7656	1.7643
H17	6.8672	7.5539	7.0766	7.2938	5.4320	5.5065	5.2155	4.4878	2.7917	3.1339	2.5883	2.1724	2.5159	3.0703	1.0924	1.7656		1.7643
H18	7.5934	8.4169	7.7990	7.7990	6.2620	6.3105	6.3105	4.9363	3.4806	3.7735	3.7735	2.1727	2.4975	2.4975	1.0912	1.7643	1.7643

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	110.380	C1	C5	H7	110.380
C1	C5	S8	110.475	H2	C1	H3	108.076
H2	C1	H4	108.076	H2	C1	C5	110.257
H3	C1	H4	108.198	H3	C1	C5	111.062
H4	C1	C5	111.062	C5	S8	C9	99.650
H6	C5	H7	108.072	H6	C5	S8	108.735
H7	C5	S8	108.735	S8	C9	H10	108.831
S8	C9	H11	108.831	S8	C9	C12	110.987
C9	C12	H13	109.247	C9	C12	H14	109.247
C9	C12	C15	112.007	H10	C9	H11	108.006
H10	C9	C12	110.059	H11	C9	C12	110.059
C12	C15	H16	111.054	C12	C15	H17	111.054
C12	C15	H18	111.153	H13	C12	H14	106.723
H13	C12	C15	109.736	H14	C12	C15	109.736
H16	C15	H17	107.823	H16	C15	H18	107.801
H17	C15	H18	107.801

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.366
2	H	0.125
3	H	0.130
4	H	0.130
5	C	-0.270
6	H	0.135
7	H	0.135
8	S	-0.020
9	C	-0.300
10	H	0.132
11	H	0.132
12	C	-0.204
13	H	0.125
14	H	0.125
15	C	-0.369
16	H	0.114
17	H	0.114
18	H	0.134

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

	x	y	z	Total
	0.967	-1.330	0.000	1.644
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.817	2.475	0.000
y	2.475	-47.805	0.000
z	0.000	0.000	-47.964

Traceless
	x	y	z
x	4.067	2.475	0.000
y	2.475	-1.914	0.000
z	0.000	0.000	-2.153

Polar
3z²-r²	-4.305
x²-y²	3.988
xy	2.475
xz	0.000
yz	0.000

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

	x	y	z
x	13.183	2.299	0.000
y	2.299	12.858	0.000
z	0.000	0.000	9.542

<r²> (average value of r²) Å²

<r²>	353.106
(<r²>)^1/2	18.791

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

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

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