CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-206.633352
Energy at 298.15K	-206.645894
HF Energy	-206.141297
Nuclear repulsion energy	208.142874

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 MP2/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3008	33.92
2	A'	3120	3005	51.82
3	A'	3053	2940	26.61
4	A'	3044	2932	60.67
5	A'	3037	2925	5.40
6	A'	3025	2913	39.44
7	A'	3016	2905	40.97
8	A'	1543	1486	7.11
9	A'	1539	1483	4.76
10	A'	1531	1475	1.44
11	A'	1515	1459	0.50
12	A'	1506	1450	4.78
13	A'	1462	1408	6.66
14	A'	1457	1403	9.37
15	A'	1413	1361	1.55
16	A'	1364	1314	14.45
17	A'	1327	1278	25.33
18	A'	1136	1094	4.89
19	A'	1084	1044	7.35
20	A'	1054	1015	0.16
21	A'	1010	972	5.10
22	A'	912	879	3.62
23	A'	728	701	1.11
24	A'	647	623	0.62
25	A'	376	363	0.52
26	A'	289	278	0.54
27	A'	267	257	1.02
28	A'	104	101	0.42
29	A"	3141	3025	56.77
30	A"	3126	3010	106.31
31	A"	3118	3003	4.78
32	A"	3112	2997	0.00
33	A"	3090	2976	0.18
34	A"	1537	1480	9.59
35	A"	1527	1471	9.46
36	A"	1342	1292	0.02
37	A"	1298	1250	0.16
38	A"	1284	1237	0.00
39	A"	1105	1065	0.81
40	A"	1080	1040	0.25
41	A"	901	868	0.08
42	A"	819	789	7.84
43	A"	786	757	4.44
44	A"	245	236	0.07
45	A"	238	230	0.02
46	A"	107	103	1.06
47	A"	47	45	0.20
48	A"	37	36	0.41

Unscaled Zero Point Vibrational Energy (zpe) 35811.4 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 34489.9 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 MP2/LANL2DZ

A	B	C
0.35138	0.03231	0.03046

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.073	-3.345	0.000
H2	-2.080	-3.801	0.000
H3	-0.533	-3.701	0.895
H4	-0.533	-3.701	-0.895
C5	-1.195	-1.796	0.000
H6	-1.731	-1.445	-0.899
H7	-1.731	-1.445	0.899
S8	0.544	-1.008	0.000
C9	0.000	0.819	0.000
H10	-0.616	0.996	-0.901
H11	-0.616	0.996	0.901
C12	1.241	1.755	0.000
H13	1.862	1.546	0.892
H14	1.862	1.546	-0.892
C15	0.815	3.258	0.000
H16	0.211	3.496	-0.895
H17	0.211	3.496	0.895
H18	1.703	3.916	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		1.1055	1.1041	1.1041	1.5539	2.2030	2.2030	2.8421	4.3002	4.4575	4.4575	5.6006	5.7735	5.7735	6.8682	7.0186	7.0186	7.7740
H2	1.1055		1.7905	1.7905	2.1916	2.5461	2.5461	3.8323	5.0666	5.0960	5.0960	6.4728	6.7026	6.7026	7.6299	7.7010	7.7010	8.5946
H3	1.1041	1.7905		1.7894	2.2061	3.1216	2.5547	3.0351	4.6383	5.0295	4.6980	5.8064	5.7675	6.0379	7.1448	7.4539	7.2358	7.9887
H4	1.1041	1.7905	1.7894		2.2061	2.5547	3.1216	3.0351	4.6383	4.6980	5.0295	5.8064	6.0379	5.7675	7.1448	7.2358	7.4539	7.9887
C5	1.5539	2.1916	2.2061	2.2061		1.1042	1.1042	1.9087	2.8750	2.9907	2.9907	4.3061	4.6160	4.6160	5.4394	5.5489	5.5489	6.4052
H6	2.2030	2.5461	3.1216	2.5547	1.1042		1.7982	2.4844	2.9879	2.6834	3.2313	4.4582	5.0058	4.6744	5.4229	5.3091	5.6041	6.4294
H7	2.2030	2.5461	2.5547	3.1216	1.1042	1.7982		2.4844	2.9879	3.2313	2.6834	4.4582	4.6744	5.0058	5.4229	5.6041	5.3091	6.4294
S8	2.8421	3.8323	3.0351	3.0351	1.9087	2.4844	2.4844		1.9059	2.4845	2.4845	2.8495	3.0092	3.0092	4.2748	4.6045	4.6045	5.0586
C9	4.3002	5.0666	4.6383	4.6383	2.8750	2.9879	2.9879	1.9059		1.1058	1.1058	1.5542	2.1886	2.1886	2.5720	2.8312	2.8312	3.5346
H10	4.4575	5.0960	5.0295	4.6980	2.9907	2.6834	3.2313	2.4845	1.1058		1.8022	2.1988	3.1074	2.5379	2.8243	2.6335	3.1879	3.8361
H11	4.4575	5.0960	4.6980	5.0295	2.9907	3.2313	2.6834	2.4845	1.1058	1.8022		2.1988	2.5379	3.1074	2.8243	3.1879	2.6335	3.8361
C12	5.6006	6.4728	5.8064	5.8064	4.3061	4.4582	4.4582	2.8495	1.5542	2.1988	2.1988		1.1067	1.1067	1.5623	2.2122	2.2122	2.2099
H13	5.7735	6.7026	5.7675	6.0379	4.6160	5.0058	4.6744	3.0092	2.1886	3.1074	2.5379	1.1067		1.7840	2.1960	3.1181	2.5549	2.5373
H14	5.7735	6.7026	6.0379	5.7675	4.6160	4.6744	5.0058	3.0092	2.1886	2.5379	3.1074	1.1067	1.7840		2.1960	2.5549	3.1181	2.5373
C15	6.8682	7.6299	7.1448	7.1448	5.4394	5.4229	5.4229	4.2748	2.5720	2.8243	2.8243	1.5623	2.1960	2.1960		1.1059	1.1059	1.1051
H16	7.0186	7.7010	7.4539	7.2358	5.5489	5.3091	5.6041	4.6045	2.8312	2.6335	3.1879	2.2122	3.1181	2.5549	1.1059		1.7907	1.7898
H17	7.0186	7.7010	7.2358	7.4539	5.5489	5.6041	5.3091	4.6045	2.8312	3.1879	2.6335	2.2122	2.5549	3.1181	1.1059	1.7907		1.7898
H18	7.7740	8.5946	7.9887	7.9887	6.4052	6.4294	6.4294	5.0586	3.5346	3.8361	3.8361	2.2099	2.5373	2.5373	1.1051	1.7898	1.7898

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	110.814	C1	C5	H7	110.814
C1	C5	S8	109.908	H2	C1	H3	108.251
H2	C1	H4	108.251	H2	C1	C5	109.853
H3	C1	H4	108.257	H3	C1	C5	111.067
H4	C1	C5	111.067	C5	S8	C9	97.821
H6	C5	H7	109.023	H6	C5	S8	108.100
H7	C5	S8	108.100	S8	C9	H10	108.216
S8	C9	H11	108.216	S8	C9	C12	110.464
C9	C12	H13	109.519	C9	C12	H14	109.519
C9	C12	C15	111.229	H10	C9	H11	109.150
H10	C9	C12	110.367	H11	C9	C12	110.367
C12	C15	H16	110.853	C12	C15	H17	110.853
C12	C15	H18	110.719	H13	C12	H14	107.405
H13	C12	C15	109.544	H14	C12	C15	109.544
H16	C15	H17	108.120	H16	C15	H18	108.092
H17	C15	H18	108.092

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/LANL2DZ

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: MP2/LANL2DZ

States and conformations

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