CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-595.493020
Energy at 298.15K	-595.505456
Nuclear repulsion energy	298.114072

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3028	18.06
2	A'	3056	3025	27.11
3	A'	2982	2951	23.55
4	A'	2977	2946	36.58
5	A'	2972	2941	16.53
6	A'	2967	2937	24.16
7	A'	2955	2924	21.23
8	A'	1458	1443	2.91
9	A'	1454	1439	1.90
10	A'	1441	1426	0.44
11	A'	1433	1419	1.33
12	A'	1425	1410	8.58
13	A'	1359	1345	1.11
14	A'	1354	1340	1.55
15	A'	1318	1305	0.36
16	A'	1248	1235	17.16
17	A'	1197	1185	40.73
18	A'	1089	1078	2.50
19	A'	1039	1029	2.03
20	A'	1033	1022	1.23
21	A'	972	962	5.49
22	A'	889	880	2.50
23	A'	751	743	1.60
24	A'	678	671	0.61
25	A'	368	364	0.24
26	A'	292	289	0.59
27	A'	260	257	0.69
28	A'	100	99	0.35
29	A"	3067	3036	18.97
30	A"	3050	3019	41.62
31	A"	3021	2990	5.91
32	A"	3013	2982	14.14
33	A"	2997	2966	4.79
34	A"	1450	1435	6.21
35	A"	1440	1425	6.73
36	A"	1276	1263	0.14
37	A"	1219	1207	0.03
38	A"	1196	1183	0.00
39	A"	1024	1014	0.87
40	A"	997	986	0.25
41	A"	839	830	0.03
42	A"	764	756	4.96
43	A"	725	718	3.36
44	A"	239	236	0.02
45	A"	233	230	0.11
46	A"	113	112	0.93
47	A"	66	65	0.53
48	A"	42	42	0.27

Unscaled Zero Point Vibrational Energy (zpe) 34447.1 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 34092.3 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/6-31G(2df,p)

A	B	C
0.38070	0.03378	0.03197

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.378	2.287	0.000
H2	3.480	2.273	0.000
H3	2.043	2.841	0.891
H4	2.043	2.841	-0.891
C5	1.829	0.860	0.000
H6	2.174	0.309	-0.892
H7	2.174	0.309	0.892
S8	0.000	0.892	0.000
C9	-0.335	-0.906	0.000
H10	0.135	-1.356	-0.893
H11	0.135	-1.356	0.893
C12	-1.844	-1.169	0.000
H13	-2.297	-0.686	0.884
H14	-2.297	-0.686	-0.884
C15	-2.167	-2.668	0.000
H16	-1.749	-3.168	-0.890
H17	-1.749	-3.168	0.890
H18	-3.255	-2.839	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		1.1020	1.1015	1.1015	1.5288	2.1791	2.1791	2.7568	4.1895	4.3705	4.3705	5.4561	5.6100	5.6100	6.7235	6.8978	6.8978	7.6161
H2	1.1020		1.7837	1.7837	2.1722	2.5208	2.5208	3.7435	4.9652	5.0154	5.0154	6.3394	6.5500	6.5500	7.5028	7.5982	7.5982	8.4549
H3	1.1015	1.7837		1.7822	2.1830	3.0997	2.5353	2.9611	4.5265	4.9439	4.6110	5.6557	5.5926	5.8675	6.9906	7.3255	7.1057	7.8186
H4	1.1015	1.7837	1.7822		2.1830	2.5353	3.0997	2.9611	4.5265	4.6110	4.9439	5.6557	5.8675	5.5926	6.9906	7.1057	7.3255	7.8186
C5	1.5288	2.1722	2.1830	2.1830		1.1036	1.1036	1.8298	2.7933	2.9293	2.9293	4.1968	4.4942	4.4942	5.3308	5.4610	5.4610	6.2878
H6	2.1791	2.5208	3.0997	2.5353	1.1036		1.7846	2.4211	2.9272	2.6332	3.1811	4.3736	4.9127	4.5804	5.3390	5.2425	5.5372	6.3392
H7	2.1791	2.5208	2.5353	3.0997	1.1036	1.7846		2.4211	2.9272	3.1811	2.6332	4.3736	4.5804	4.9127	5.3390	5.5372	5.2425	6.3392
S8	2.7568	3.7435	2.9611	2.9611	1.8298	2.4211	2.4211		1.8283	2.4224	2.4224	2.7656	2.9235	2.9235	4.1674	4.5092	4.5092	4.9513
C9	4.1895	4.9652	4.5265	4.5265	2.7933	2.9272	2.9272	1.8283		1.1047	1.1047	1.5318	2.1627	2.1627	2.5419	2.8124	2.8124	3.5021
H10	4.3705	5.0154	4.9439	4.6110	2.9293	2.6332	3.1811	2.4224	1.1047		1.7851	2.1787	3.0848	2.5219	2.7954	2.6136	3.1637	3.8061
H11	4.3705	5.0154	4.6110	4.9439	2.9293	3.1811	2.6332	2.4224	1.1047	1.7851		2.1787	2.5219	3.0848	2.7954	3.1637	2.6136	3.8061
C12	5.4561	6.3394	5.6557	5.6557	4.1968	4.3736	4.3736	2.7656	1.5318	2.1787	2.1787		1.1043	1.1043	1.5331	2.1899	2.1899	2.1862
H13	5.6100	6.5500	5.5926	5.8675	4.4942	4.9127	4.5804	2.9235	2.1627	3.0848	2.5219	1.1043		1.7680	2.1736	3.0992	2.5412	2.5168
H14	5.6100	6.5500	5.8675	5.5926	4.4942	4.5804	4.9127	2.9235	2.1627	2.5219	3.0848	1.1043	1.7680		2.1736	2.5412	3.0992	2.5168
C15	6.7235	7.5028	6.9906	6.9906	5.3308	5.3390	5.3390	4.1674	2.5419	2.7954	2.7954	1.5331	2.1736	2.1736		1.1030	1.1030	1.1016
H16	6.8978	7.5982	7.3255	7.1057	5.4610	5.2425	5.5372	4.5092	2.8124	2.6136	3.1637	2.1899	3.0992	2.5412	1.1030		1.7801	1.7799
H17	6.8978	7.5982	7.1057	7.3255	5.4610	5.5372	5.2425	4.5092	2.8124	3.1637	2.6136	2.1899	2.5412	3.0992	1.1030	1.7801		1.7799
H18	7.6161	8.4549	7.8186	7.8186	6.2878	6.3392	6.3392	4.9513	3.5021	3.8061	3.8061	2.1862	2.5168	2.5168	1.1016	1.7799	1.7799

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	110.714	C1	C5	H7	110.714
C1	C5	S8	110.015	H2	C1	H3	108.086
H2	C1	H4	108.086	H2	C1	C5	110.263
H3	C1	H4	107.989	H3	C1	C5	111.149
H4	C1	C5	111.149	C5	S8	C9	99.566
H6	C5	H7	107.901	H6	C5	S8	108.715
H7	C5	S8	108.715	S8	C9	H10	108.846
S8	C9	H11	108.846	S8	C9	C12	110.471
C9	C12	H13	109.179	C9	C12	H14	109.179
C9	C12	C15	112.066	H10	C9	H11	107.796
H10	C9	C12	110.407	H11	C9	C12	110.407
C12	C15	H16	111.307	C12	C15	H17	111.307
C12	C15	H18	111.095	H13	C12	H14	106.358
H13	C12	C15	109.945	H14	C12	C15	109.945
H16	C15	H17	107.596	H16	C15	H18	107.677
H17	C15	H18	107.677

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.417
2	H	0.130
3	H	0.146
4	H	0.146
5	C	-0.199
6	H	0.130
7	H	0.130
8	S	-0.142
9	C	-0.200
10	H	0.126
11	H	0.126
12	C	-0.197
13	H	0.127
14	H	0.127
15	C	-0.420
16	H	0.128
17	H	0.128
18	H	0.130

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

	x	y	z	Total
	0.946	-1.283	0.000	1.594
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.216	2.449	0.000
y	2.449	-46.808	0.000
z	0.000	0.000	-47.427

Traceless
	x	y	z
x	3.901	2.449	0.000
y	2.449	-1.487	0.000
z	0.000	0.000	-2.415

Polar
3z²-r²	-4.830
x²-y²	3.592
xy	2.449
xz	0.000
yz	0.000

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

	x	y	z
x	12.924	2.665	0.000
y	2.665	12.605	0.000
z	0.000	0.000	9.128

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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