CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31+G**

	hartrees
Energy at 0K	-595.493423
Energy at 298.15K	-595.505866
Nuclear repulsion energy	297.247008

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3025	21.32
2	A'	3056	3021	32.03
3	A'	2983	2949	29.26
4	A'	2979	2945	36.20
5	A'	2973	2939	33.23
6	A'	2971	2937	28.19
7	A'	2959	2925	26.05
8	A'	1462	1445	6.17
9	A'	1460	1444	4.67
10	A'	1449	1432	1.40
11	A'	1442	1426	1.36
12	A'	1433	1417	8.36
13	A'	1367	1351	2.52
14	A'	1364	1349	5.91
15	A'	1327	1312	1.66
16	A'	1261	1247	19.61
17	A'	1211	1197	33.09
18	A'	1090	1078	3.17
19	A'	1040	1029	3.93
20	A'	1032	1021	0.64
21	A'	975	964	6.83
22	A'	889	879	3.29
23	A'	745	737	1.56
24	A'	672	664	0.75
25	A'	372	368	0.33
26	A'	293	289	0.71
27	A'	264	261	1.01
28	A'	101	100	0.30
29	A"	3068	3033	22.34
30	A"	3050	3016	49.58
31	A"	3024	2990	4.26
32	A"	3017	2983	15.58
33	A"	3001	2967	4.73
34	A"	1456	1440	10.03
35	A"	1448	1431	11.62
36	A"	1279	1264	0.46
37	A"	1222	1208	0.00
38	A"	1198	1184	0.01
39	A"	1033	1022	0.94
40	A"	1007	995	0.21
41	A"	846	836	0.07
42	A"	771	762	5.38
43	A"	730	722	3.39
44	A"	243	240	0.04
45	A"	237	234	0.02
46	A"	112	110	0.94
47	A"	58	58	0.43
48	A"	39	39	0.29

Unscaled Zero Point Vibrational Energy (zpe) 34533.8 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 34140.1 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/6-31+G**

A	B	C
0.37815	0.03355	0.03175

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.394	2.285	0.000
H2	3.497	2.262	0.000
H3	2.065	2.843	0.892
H4	2.065	2.843	-0.892
C5	1.838	0.860	0.000
H6	2.183	0.310	-0.893
H7	2.183	0.310	0.893
S8	0.000	0.898	0.000
C9	-0.343	-0.907	0.000
H10	0.124	-1.360	-0.894
H11	0.124	-1.360	0.894
C12	-1.853	-1.172	0.000
H13	-2.307	-0.691	0.885
H14	-2.307	-0.691	-0.885
C15	-2.177	-2.673	0.000
H16	-1.760	-3.173	-0.891
H17	-1.760	-3.173	0.891
H18	-3.266	-2.843	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		1.1029	1.1023	1.1023	1.5297	2.1780	2.1780	2.7672	4.2052	4.3867	4.3867	5.4765	5.6339	5.6339	6.7434	6.9174	6.9174	7.6376
H2	1.1029		1.7839	1.7839	2.1723	2.5173	2.5173	3.7538	4.9791	5.0300	5.0300	6.3575	6.5719	6.5719	7.5196	7.6145	7.6145	8.4735
H3	1.1023	1.7839		1.7844	2.1859	3.1011	2.5353	2.9740	4.5451	4.9624	4.6298	5.6805	5.6216	5.8959	7.0150	7.3491	7.1295	7.8450
H4	1.1023	1.7839	1.7844		2.1859	2.5353	3.1011	2.9740	4.5451	4.6298	4.9624	5.6805	5.8959	5.6216	7.0150	7.1295	7.3491	7.8450
C5	1.5297	2.1723	2.1859	2.1859		1.1045	1.1045	1.8382	2.8070	2.9441	2.9441	4.2133	4.5130	4.5130	5.3476	5.4782	5.4782	6.3056
H6	2.1780	2.5173	3.1011	2.5353	1.1045		1.7870	2.4308	2.9427	2.6513	3.1976	4.3912	4.9318	4.5999	5.3572	5.2614	5.5558	6.3583
H7	2.1780	2.5173	2.5353	3.1011	1.1045	1.7870		2.4308	2.9427	3.1976	2.6513	4.3912	4.5999	4.9318	5.3572	5.5558	5.2614	6.3583
S8	2.7672	3.7538	2.9740	2.9740	1.8382	2.4308	2.4308		1.8374	2.4319	2.4319	2.7782	2.9375	2.9375	4.1816	4.5241	4.5241	4.9657
C9	4.2052	4.9791	4.5451	4.5451	2.8070	2.9427	2.9427	1.8374		1.1056	1.1056	1.5330	2.1650	2.1650	2.5454	2.8175	2.8175	3.5058
H10	4.3867	5.0300	4.9624	4.6298	2.9441	2.6513	3.1976	2.4319	1.1056		1.7879	2.1777	3.0857	2.5212	2.7953	2.6148	3.1660	3.8063
H11	4.3867	5.0300	4.6298	4.9624	2.9441	3.1976	2.6513	2.4319	1.1056	1.7879		2.1777	2.5212	3.0857	2.7953	3.1660	2.6148	3.8063
C12	5.4765	6.3575	5.6805	5.6805	4.2133	4.3912	4.3912	2.7782	1.5330	2.1777	2.1777		1.1051	1.1051	1.5349	2.1926	2.1926	2.1880
H13	5.6339	6.5719	5.6216	5.8959	4.5130	4.9318	4.5999	2.9375	2.1650	3.0857	2.5212	1.1051		1.7704	2.1742	3.1011	2.5419	2.5166
H14	5.6339	6.5719	5.8959	5.6216	4.5130	4.5999	4.9318	2.9375	2.1650	2.5212	3.0857	1.1051	1.7704		2.1742	2.5419	3.1011	2.5166
C15	6.7434	7.5196	7.0150	7.0150	5.3476	5.3572	5.3572	4.1816	2.5454	2.7953	2.7953	1.5349	2.1742	2.1742		1.1038	1.1038	1.1025
H16	6.9174	7.6145	7.3491	7.1295	5.4782	5.2614	5.5558	4.5241	2.8175	2.6148	3.1660	2.1926	3.1011	2.5419	1.1038		1.7822	1.7807
H17	6.9174	7.6145	7.1295	7.3491	5.4782	5.5558	5.2614	4.5241	2.8175	3.1660	2.6148	2.1926	2.5419	3.1011	1.1038	1.7822		1.7807
H18	7.6376	8.4735	7.8450	7.8450	6.3056	6.3583	6.3583	4.9657	3.5058	3.8063	3.8063	2.1880	2.5166	2.5166	1.1025	1.7807	1.7807

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	110.504	C1	C5	H7	110.504
C1	C5	S8	110.162	H2	C1	H3	107.986
H2	C1	H4	107.986	H2	C1	C5	110.152
H3	C1	H4	108.072	H3	C1	C5	111.260
H4	C1	C5	111.260	C5	S8	C9	99.581
H6	C5	H7	107.980	H6	C5	S8	108.816
H7	C5	S8	108.816	S8	C9	H10	108.896
S8	C9	H11	108.896	S8	C9	C12	110.708
C9	C12	H13	109.225	C9	C12	H14	109.225
C9	C12	C15	112.134	H10	C9	H11	107.908
H10	C9	C12	110.184	H11	C9	C12	110.184
C12	C15	H16	111.343	C12	C15	H17	111.343
C12	C15	H18	111.054	H13	C12	H14	106.453
H13	C12	C15	109.819	H14	C12	C15	109.819
H16	C15	H17	107.667	H16	C15	H18	107.625
H17	C15	H18	107.625

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.722
2	H	0.176
3	H	0.187
4	H	0.187
5	C	-0.208
6	H	0.193
7	H	0.193
8	S	0.002
9	C	-0.329
10	H	0.191
11	H	0.191
12	C	-0.258
13	H	0.183
14	H	0.183
15	C	-0.684
16	H	0.170
17	H	0.170
18	H	0.174

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

	x	y	z	Total
	0.980	-1.339	0.000	1.659
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.447	2.668	0.000
y	2.668	-48.379	0.000
z	0.000	0.000	-48.829

Traceless
	x	y	z
x	4.157	2.668	0.000
y	2.668	-1.741	0.000
z	0.000	0.000	-2.416

Polar
3z²-r²	-4.832
x²-y²	3.932
xy	2.668
xz	0.000
yz	0.000

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

	x	y	z
x	13.826	2.479	0.000
y	2.479	13.682	0.000
z	0.000	0.000	10.251

<r²> (average value of r²) Å²

<r²>	358.714
(<r²>)^1/2	18.940

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

using model chemistry: PBEPBE/6-31+G**

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: PBEPBE/6-31+G**

States and conformations

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