CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-592.760030
Energy at 298.15K	-592.772380
Nuclear repulsion energy	290.635437

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3037	3020	23.28
2	A'	3034	3018	37.22
3	A'	3001	2985	13.22
4	A'	2995	2979	33.65
5	A'	2981	2965	3.14
6	A'	2978	2962	24.08
7	A'	2971	2955	25.35
8	A'	1536	1527	0.04
9	A'	1536	1527	8.46
10	A'	1520	1512	1.78
11	A'	1503	1495	1.51
12	A'	1495	1486	8.95
13	A'	1424	1417	0.61
14	A'	1424	1416	8.10
15	A'	1351	1343	0.27
16	A'	1281	1274	19.89
17	A'	1234	1227	51.83
18	A'	1099	1093	4.41
19	A'	1051	1045	9.88
20	A'	983	977	0.55
21	A'	951	945	6.21
22	A'	876	872	3.92
23	A'	677	673	5.28
24	A'	595	591	5.06
25	A'	366	364	1.10
26	A'	274	272	0.86
27	A'	260	259	1.10
28	A'	96	96	0.45
29	A"	3068	3051	30.08
30	A"	3057	3040	57.46
31	A"	3040	3023	0.03
32	A"	3034	3017	14.58
33	A"	3007	2991	0.01
34	A"	1533	1524	7.57
35	A"	1524	1516	7.90
36	A"	1329	1322	0.02
37	A"	1268	1261	0.19
38	A"	1242	1235	0.04
39	A"	1052	1046	1.02
40	A"	1021	1015	0.51
41	A"	863	858	0.03
42	A"	788	783	8.17
43	A"	750	745	4.71
44	A"	241	239	0.00
45	A"	237	236	0.06
46	A"	108	108	0.94
47	A"	55	55	0.22
48	A"	29	29	0.41

Unscaled Zero Point Vibrational Energy (zpe) 34885.6 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 34693.7 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/3-21G

A	B	C
0.35510	0.03202	0.03022

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.495	2.288	0.000
H2	3.598	2.261	0.000
H3	2.159	2.836	0.895
H4	2.159	2.836	-0.895
C5	1.935	0.849	0.000
H6	2.241	0.297	-0.901
H7	2.241	0.297	0.901
S8	0.000	0.936	0.000
C9	-0.380	-0.961	0.000
H10	0.080	-1.394	-0.901
H11	0.080	-1.394	0.901
C12	-1.912	-1.174	0.000
H13	-2.346	-0.689	0.891
H14	-2.346	-0.689	-0.891
C15	-2.269	-2.690	0.000
H16	-1.857	-3.187	-0.895
H17	-1.857	-3.187	0.895
H18	-3.363	-2.830	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		1.1037	1.1016	1.1016	1.5444	2.2005	2.2005	2.8380	4.3384	4.4943	4.4943	5.6046	5.7526	5.7526	6.8909	7.0514	7.0514	7.7788
H2	1.1037		1.7897	1.7897	2.1820	2.5519	2.5519	3.8347	5.1194	5.1523	5.1523	6.4936	6.6957	6.6957	7.6776	7.7619	7.7619	8.6243
H3	1.1016	1.7897		1.7895	2.1906	3.1110	2.5407	3.0119	4.6541	5.0432	4.7126	5.7839	5.7199	5.9921	7.1378	7.4570	7.2391	7.9618
H4	1.1016	1.7897	1.7895		2.1906	2.5407	3.1110	3.0119	4.6541	4.7126	5.0432	5.7839	5.9921	5.7199	7.1378	7.2391	7.4570	7.9618
C5	1.5444	2.1820	2.1906	2.1906		1.0999	1.0999	1.9369	2.9385	3.0465	3.0465	4.3467	4.6354	4.6354	5.4957	5.6099	5.6099	6.4500
H6	2.2005	2.5519	3.1110	2.5407	1.0999		1.8011	2.4985	3.0436	2.7435	3.2822	4.4973	5.0224	4.6921	5.4843	5.3790	5.6707	6.4803
H7	2.2005	2.5519	2.5407	3.1110	1.0999	1.8011		2.4985	3.0436	3.2822	2.7435	4.4973	4.6921	5.0224	5.4843	5.6707	5.3790	6.4803
S8	2.8380	3.8347	3.0119	3.0119	1.9369	2.4985	2.4985		1.9340	2.4988	2.4988	2.8474	2.9894	2.9894	4.2775	4.6095	4.6095	5.0485
C9	4.3384	5.1194	4.6541	4.6541	2.9385	3.0436	3.0436	1.9340		1.1008	1.1008	1.5469	2.1755	2.1755	2.5614	2.8177	2.8177	3.5201
H10	4.4943	5.1523	5.0432	4.7126	3.0465	2.7435	3.2822	2.4988	1.1008		1.8024	2.1979	3.0978	2.5269	2.8309	2.6402	3.1930	3.8382
H11	4.4943	5.1523	4.7126	5.0432	3.0465	3.2822	2.7435	2.4988	1.1008	1.8024		2.1979	2.5269	3.0978	2.8309	3.1930	2.6402	3.8382
C12	5.6046	6.4936	5.7839	5.7839	4.3467	4.4973	4.4973	2.8474	1.5469	2.1979	2.1979		1.1034	1.1034	1.5577	2.2037	2.2037	2.2013
H13	5.7526	6.6957	5.7199	5.9921	4.6354	5.0224	4.6921	2.9894	2.1755	3.0978	2.5269	1.1034		1.7815	2.1923	3.1097	2.5461	2.5320
H14	5.7526	6.6957	5.9921	5.7199	4.6354	4.6921	5.0224	2.9894	2.1755	2.5269	3.0978	1.1034	1.7815		2.1923	2.5461	3.1097	2.5320
C15	6.8909	7.6776	7.1378	7.1378	5.4957	5.4843	5.4843	4.2775	2.5614	2.8309	2.8309	1.5577	2.1923	2.1923		1.1032	1.1032	1.1028
H16	7.0514	7.7619	7.4570	7.2391	5.6099	5.3790	5.6707	4.6095	2.8177	2.6402	3.1930	2.2037	3.1097	2.5461	1.1032		1.7892	1.7880
H17	7.0514	7.7619	7.2391	7.4570	5.6099	5.6707	5.3790	4.6095	2.8177	3.1930	2.6402	2.2037	2.5461	3.1097	1.1032	1.7892		1.7880
H18	7.7788	8.6243	7.9618	7.9618	6.4500	6.4803	6.4803	5.0485	3.5201	3.8382	3.8382	2.2013	2.5320	2.5320	1.1028	1.7880	1.7880

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	111.534	C1	C5	H7	111.534
C1	C5	S8	108.689	H2	C1	H3	108.497
H2	C1	H4	108.497	H2	C1	C5	109.846
H3	C1	H4	108.636	H3	C1	C5	110.651
H4	C1	C5	110.651	C5	S8	C9	98.773
H6	C5	H7	109.915	H6	C5	S8	107.496
H7	C5	S8	107.496	S8	C9	H10	107.666
S8	C9	H11	107.666	S8	C9	C12	109.271
C9	C12	H13	109.197	C9	C12	H14	109.197
C9	C12	C15	111.182	H10	C9	H11	109.905
H10	C9	C12	111.103	H11	C9	C12	111.103
C12	C15	H16	110.657	C12	C15	H17	110.657
C12	C15	H18	110.498	H13	C12	H14	107.667
H13	C12	C15	109.763	H14	C12	C15	109.763
H16	C15	H17	108.367	H16	C15	H18	108.288
H17	C15	H18	108.288

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.526
2	H	0.186
3	H	0.196
4	H	0.196
5	C	-0.559
6	H	0.205
7	H	0.205
8	S	0.193
9	C	-0.549
10	H	0.202
11	H	0.202
12	C	-0.355
13	H	0.193
14	H	0.193
15	C	-0.516
16	H	0.177
17	H	0.177
18	H	0.181

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

	x	y	z	Total
	1.040	-1.470	0.000	1.800
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.394	2.886	0.000
y	2.886	-47.334	0.000
z	0.000	0.000	-48.223

Traceless
	x	y	z
x	4.385	2.886	0.000
y	2.886	-1.526	0.000
z	0.000	0.000	-2.859

Polar
3z²-r²	-5.718
x²-y²	3.940
xy	2.886
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	373.541
(<r²>)^1/2	19.327

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

using model chemistry: BLYP/3-21G

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/3-21G

States and conformations

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