CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-588.999604
Energy at 298.15K	-589.011812
Nuclear repulsion energy	293.395142

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3371	3119	3.93
2	A'	3367	3115	2.81
3	A'	3232	2990	6.54
4	A'	3209	2969	3.79
5	A'	3208	2968	4.82
6	A'	3183	2945	6.17
7	A'	3179	2941	11.39
8	A'	1655	1531	1.93
9	A'	1653	1529	0.97
10	A'	1640	1517	0.66
11	A'	1632	1510	3.87
12	A'	1623	1502	4.00
13	A'	1532	1417	0.38
14	A'	1529	1414	0.66
15	A'	1458	1349	0.75
16	A'	1394	1290	14.22
17	A'	1336	1236	45.60
18	A'	1162	1075	2.19
19	A'	1116	1033	2.68
20	A'	1083	1002	0.15
21	A'	1042	964	1.30
22	A'	948	877	2.26
23	A'	844	781	0.10
24	A'	763	706	0.72
25	A'	388	359	0.57
26	A'	306	283	0.48
27	A'	278	257	0.29
28	A'	115	106	0.07
29	A"	3373	3121	6.54
30	A"	3372	3120	4.56
31	A"	3332	3083	5.23
32	A"	3284	3038	2.17
33	A"	3280	3034	18.94
34	A"	1647	1524	3.41
35	A"	1642	1519	2.98
36	A"	1384	1280	0.00
37	A"	1336	1236	0.11
38	A"	1314	1215	0.16
39	A"	1125	1041	0.02
40	A"	1099	1016	0.87
41	A"	917	849	0.28
42	A"	828	766	4.21
43	A"	777	719	4.68
44	A"	227	210	0.00
45	A"	217	201	0.05
46	A"	109	101	0.22
47	A"	72	66	0.09
48	A"	42	39	0.07

Unscaled Zero Point Vibrational Energy (zpe) 37807.8 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 34979.8 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 BLYP/STO-3G

A	B	C
0.35548	0.03290	0.03101

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.506	2.227	0.000
H2	3.612	2.140	0.000
H3	2.203	2.801	0.899
H4	2.203	2.801	-0.899
C5	1.850	0.802	0.000
H6	2.199	0.238	-0.897
H7	2.199	0.238	0.897
S8	0.000	0.940	0.000
C9	-0.352	-0.883	0.000
H10	0.099	-1.367	-0.897
H11	0.099	-1.367	0.897
C12	-1.905	-1.142	0.000
H13	-2.359	-0.664	0.896
H14	-2.359	-0.664	-0.896
C15	-2.248	-2.674	0.000
H16	-1.828	-3.170	-0.899
H17	-1.828	-3.170	0.899
H18	-3.346	-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		1.1092	1.1089	1.1089	1.5690	2.2031	2.2031	2.8175	4.2239	4.4176	4.4176	5.5510	5.7304	5.7304	6.8283	6.9804	6.9804	7.7313
H2	1.1092		1.7974	1.7974	2.2122	2.5331	2.5331	3.8062	4.9851	5.0439	5.0439	6.4197	6.6576	6.6576	7.5838	7.6551	7.6551	8.5478
H3	1.1089	1.7974		1.7975	2.2207	3.1295	2.5633	3.0212	4.5728	5.0027	4.6694	5.7654	5.7296	6.0041	7.1137	7.4259	7.2051	7.9535
H4	1.1089	1.7974	1.7975		2.2207	2.5633	3.1295	3.0212	4.5728	4.6694	5.0027	5.7654	6.0041	5.7296	7.1137	7.2051	7.4259	7.9535
C5	1.5690	2.2122	2.2207	2.2207		1.1148	1.1148	1.8556	2.7729	2.9281	2.9281	4.2290	4.5469	4.5469	5.3739	5.4879	5.4879	6.3370
H6	2.2031	2.5331	3.1295	2.5633	1.1148		1.7930	2.4761	2.9272	2.6429	3.1938	4.4219	4.9805	4.6468	5.3908	5.2760	5.5730	6.3980
H7	2.2031	2.5331	2.5633	3.1295	1.1148	1.7930		2.4761	2.9272	3.1938	2.6429	4.4219	4.6468	4.9805	5.3908	5.5730	5.2760	6.3980
S8	2.8175	3.8062	3.0212	3.0212	1.8556	2.4761	2.4761		1.8560	2.4769	2.4769	2.8222	2.9904	2.9904	4.2561	4.5871	4.5871	5.0367
C9	4.2239	4.9851	4.5728	4.5728	2.7729	2.9272	2.9272	1.8560		1.1148	1.1148	1.5744	2.2087	2.2087	2.6083	2.8669	2.8669	3.5687
H10	4.4176	5.0439	5.0027	4.6694	2.9281	2.6429	3.1938	2.4769	1.1148		1.7933	2.2074	3.1229	2.5572	2.8323	2.6395	3.1922	3.8473
H11	4.4176	5.0439	4.6694	5.0027	2.9281	3.1938	2.6429	2.4769	1.1148	1.7933		2.2074	2.5572	3.1229	2.8323	3.1922	2.6395	3.8473
C12	5.5510	6.4197	5.7654	5.7654	4.2290	4.4219	4.4219	2.8222	1.5744	2.2074	2.2074		1.1124	1.1124	1.5699	2.2193	2.2193	2.2151
H13	5.7304	6.6576	5.7296	6.0041	4.5469	4.9805	4.6468	2.9904	2.2087	3.1229	2.5572	1.1124		1.7917	2.2035	3.1275	2.5614	2.5384
H14	5.7304	6.6576	6.0041	5.7296	4.5469	4.6468	4.9805	2.9904	2.2087	2.5572	3.1229	1.1124	1.7917		2.2035	2.5614	3.1275	2.5384
C15	6.8283	7.5838	7.1137	7.1137	5.3739	5.3908	5.3908	4.2561	2.6083	2.8323	2.8323	1.5699	2.2035	2.2035		1.1087	1.1087	1.1088
H16	6.9804	7.6551	7.4259	7.2051	5.4879	5.2760	5.5730	4.5871	2.8669	2.6395	3.1922	2.2193	3.1275	2.5614	1.1087		1.7973	1.7976
H17	6.9804	7.6551	7.2051	7.4259	5.4879	5.5730	5.2760	4.5871	2.8669	3.1922	2.6395	2.2193	2.5614	3.1275	1.1087	1.7973		1.7976
H18	7.7313	8.5478	7.9535	7.9535	6.3370	6.3980	6.3980	5.0367	3.5687	3.8473	3.8473	2.2151	2.5384	2.5384	1.1088	1.7976	1.7976

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	109.182	C1	C5	H7	109.182
C1	C5	S8	110.440	H2	C1	H3	108.255
H2	C1	H4	108.255	H2	C1	C5	110.195
H3	C1	H4	108.287	H3	C1	C5	110.879
H4	C1	C5	110.879	C5	S8	C9	96.678
H6	C5	H7	107.070	H6	C5	S8	110.446
H7	C5	S8	110.446	S8	C9	H10	110.476
S8	C9	H11	110.476	S8	C9	C12	110.443
C9	C12	H13	109.379	C9	C12	H14	109.379
C9	C12	C15	112.106	H10	C9	H11	107.089
H10	C9	C12	109.140	H11	C9	C12	109.140
C12	C15	H16	110.718	C12	C15	H17	110.718
C12	C15	H18	110.389	H13	C12	H14	107.285
H13	C12	C15	109.286	H14	C12	C15	109.286
H16	C15	H17	108.297	H16	C15	H18	108.317
H17	C15	H18	108.317

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.214
2	H	0.073
3	H	0.073
4	H	0.073
5	C	-0.206
6	H	0.066
7	H	0.066
8	S	0.138
9	C	-0.208
10	H	0.065
11	H	0.065
12	C	-0.127
13	H	0.069
14	H	0.069
15	C	-0.212
16	H	0.070
17	H	0.070
18	H	0.072

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

	x	y	z	Total
	0.422	-0.596	0.000	0.731
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.867	0.830	0.000
y	0.830	-43.554	0.000
z	0.000	0.000	-43.474

Traceless
	x	y	z
x	1.647	0.830	0.000
y	0.830	-0.884	0.000
z	0.000	0.000	-0.763

Polar
3z²-r²	-1.526
x²-y²	1.687
xy	0.830
xz	0.000
yz	0.000

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

	x	y	z
x	6.704	1.479	0.000
y	1.479	6.211	0.000
z	0.000	0.000	4.064

<r²> (average value of r²) Å²

<r²>	363.670
(<r²>)^1/2	19.070

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

using model chemistry: BLYP/STO-3G

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: BLYP/STO-3G

States and conformations

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