CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-595.715738
Energy at 298.15K	-595.728432
HF Energy	-595.368386
Nuclear repulsion energy	299.775070

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	2998	23.33
2	A'	3122	2995	34.16
3	A'	3056	2932	25.91
4	A'	3056	2932	29.57
5	A'	3053	2929	34.42
6	A'	3048	2924	27.40
7	A'	3041	2918	15.36
8	A'	1522	1460	4.79
9	A'	1518	1456	2.36
10	A'	1507	1446	0.48
11	A'	1501	1440	0.92
12	A'	1493	1432	7.38
13	A'	1423	1366	1.61
14	A'	1421	1363	3.13
15	A'	1381	1325	0.22
16	A'	1309	1256	14.81
17	A'	1262	1211	30.44
18	A'	1128	1082	2.44
19	A'	1073	1030	3.63
20	A'	1057	1014	0.17
21	A'	1002	961	4.12
22	A'	915	878	1.99
23	A'	772	741	1.75
24	A'	698	670	0.78
25	A'	384	368	0.23
26	A'	301	289	0.48
27	A'	272	261	0.72
28	A'	105	101	0.25
29	A"	3134	3007	25.08
30	A"	3120	2993	57.31
31	A"	3098	2972	0.33
32	A"	3094	2968	15.94
33	A"	3077	2952	1.57
34	A"	1514	1453	7.04
35	A"	1507	1446	8.19
36	A"	1332	1278	0.28
37	A"	1276	1224	0.00
38	A"	1252	1201	0.05
39	A"	1073	1030	0.82
40	A"	1046	1004	0.07
41	A"	876	841	0.02
42	A"	797	764	3.57
43	A"	755	724	2.37
44	A"	244	234	0.03
45	A"	239	229	0.10
46	A"	116	111	0.87
47	A"	67	65	0.48
48	A"	46	45	0.23

Unscaled Zero Point Vibrational Energy (zpe) 35604.4 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 34158.9 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 B2PLYP/cc-pVTZ

A	B	C
0.38543	0.03408	0.03224

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.372	2.268	0.000
H2	3.462	2.249	0.000
H3	2.042	2.815	0.882
H4	2.042	2.815	-0.882
C5	1.824	0.849	0.000
H6	2.160	0.306	-0.883
H7	2.160	0.306	0.883
S8	0.000	0.890	0.000
C9	-0.336	-0.903	0.000
H10	0.125	-1.346	-0.884
H11	0.125	-1.346	0.884
C12	-1.837	-1.159	0.000
H13	-2.282	-0.683	0.875
H14	-2.282	-0.683	-0.875
C15	-2.160	-2.650	0.000
H16	-1.747	-3.142	-0.881
H17	-1.747	-3.142	0.881
H18	-3.236	-2.816	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		1.0895	1.0887	1.0887	1.5209	2.1619	2.1619	2.7433	4.1700	4.3462	4.3462	5.4276	5.5802	5.5802	6.6871	6.8558	6.8558	7.5692
H2	1.0895		1.7641	1.7641	2.1544	2.5000	2.5000	3.7188	4.9355	4.9838	4.9838	6.3000	6.5082	6.5082	7.4563	7.5473	7.5473	8.3970
H3	1.0887	1.7641		1.7631	2.1653	3.0694	2.5115	2.9414	4.5004	4.9093	4.5810	5.6224	5.5619	5.8327	6.9490	7.2758	7.0591	7.7675
H4	1.0887	1.7641	1.7631		2.1653	2.5115	3.0694	2.9414	4.5004	4.5810	4.9093	5.6224	5.8327	5.5619	6.9490	7.0591	7.2758	7.7675
C5	1.5209	2.1544	2.1653	2.1653		1.0897	1.0897	1.8246	2.7815	2.9130	2.9130	4.1756	4.4696	4.4696	5.3020	5.4269	5.4269	6.2478
H6	2.1619	2.5000	3.0694	2.5115	1.0897		1.7660	2.4055	2.9107	2.6210	3.1608	4.3477	4.8790	4.5512	5.3079	5.2103	5.5007	6.2961
H7	2.1619	2.5000	2.5115	3.0694	1.0897	1.7660		2.4055	2.9107	3.1608	2.6210	4.3477	4.5512	4.8790	5.3079	5.5007	5.2103	6.2961
S8	2.7433	3.7188	2.9414	2.9414	1.8246	2.4055	2.4055		1.8242	2.4075	2.4075	2.7516	2.9068	2.9068	4.1463	4.4810	4.4810	4.9196
C9	4.1700	4.9355	4.5004	4.5004	2.7815	2.9107	2.9107	1.8242		1.0908	1.0908	1.5227	2.1453	2.1453	2.5250	2.7886	2.7886	3.4738
H10	4.3462	4.9838	4.9093	4.5810	2.9130	2.6210	3.1608	2.4075	1.0908		1.7673	2.1603	3.0544	2.4972	2.7750	2.5938	3.1370	3.7733
H11	4.3462	4.9838	4.5810	4.9093	2.9130	3.1608	2.6210	2.4075	1.0908	1.7673		2.1603	2.4972	3.0544	2.7750	3.1370	2.5938	3.7733
C12	5.4276	6.3000	5.6224	5.6224	4.1756	4.3477	4.3477	2.7516	1.5227	2.1603	2.1603		1.0909	1.0909	1.5255	2.1718	2.1718	2.1685
H13	5.5802	6.5082	5.5619	5.8327	4.4696	4.8790	4.5512	2.9068	2.1453	3.0544	2.4972	1.0909		1.7503	2.1559	3.0683	2.5163	2.4946
H14	5.5802	6.5082	5.8327	5.5619	4.4696	4.5512	4.8790	2.9068	2.1453	2.4972	3.0544	1.0909	1.7503		2.1559	2.5163	3.0683	2.4946
C15	6.6871	7.4563	6.9490	6.9490	5.3020	5.3079	5.3079	4.1463	2.5250	2.7750	2.7750	1.5255	2.1559	2.1559		1.0901	1.0901	1.0891
H16	6.8558	7.5473	7.2758	7.0591	5.4269	5.2103	5.5007	4.4810	2.7886	2.5938	3.1370	2.1718	3.0683	2.5163	1.0901		1.7614	1.7607
H17	6.8558	7.5473	7.0591	7.2758	5.4269	5.5007	5.2103	4.4810	2.7886	3.1370	2.5938	2.1718	2.5163	3.0683	1.0901	1.7614		1.7607
H18	7.5692	8.3970	7.7675	7.7675	6.2478	6.2961	6.2961	4.9196	3.4738	3.7733	3.7733	2.1685	2.4946	2.4946	1.0891	1.7607	1.7607

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	110.724	C1	C5	H7	110.724
C1	C5	S8	109.835	H2	C1	H3	108.167
H2	C1	H4	108.167	H2	C1	C5	110.144
H3	C1	H4	108.138	H3	C1	C5	111.059
H4	C1	C5	111.059	C5	S8	C9	99.335
H6	C5	H7	108.256	H6	C5	S8	108.620
H7	C5	S8	108.620	S8	C9	H10	108.738
S8	C9	H11	108.738	S8	C9	C12	110.280
C9	C12	H13	109.217	C9	C12	H14	109.217
C9	C12	C15	111.863	H10	C9	H11	108.205
H10	C9	C12	110.412	H11	C9	C12	110.412
C12	C15	H16	111.168	C12	C15	H17	111.168
C12	C15	H18	110.974	H13	C12	H14	106.682
H13	C12	C15	109.860	H14	C12	C15	109.860
H16	C15	H17	107.780	H16	C15	H18	107.796
H17	C15	H18	107.796

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.308
2	H	0.103
3	H	0.105
4	H	0.105
5	C	-0.164
6	H	0.103
7	H	0.103
8	S	-0.110
9	C	-0.149
10	H	0.099
11	H	0.099
12	C	-0.179
13	H	0.105
14	H	0.105
15	C	-0.309
16	H	0.093
17	H	0.093
18	H	0.106

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	13.629	2.613	0.000
y	2.613	13.405	0.000
z	0.000	0.000	9.471

<r²> (average value of r²) Å²

<r²>	353.289
(<r²>)^1/2	18.796

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

using model chemistry: B2PLYP/cc-pVTZ

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: B2PLYP/cc-pVTZ

States and conformations

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