CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-594.243625
Energy at 298.15K	-594.256146
HF Energy	-593.737145
Nuclear repulsion energy	291.548505

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3013	32.77
2	A'	3119	3011	52.07
3	A'	3052	2946	25.03
4	A'	3042	2937	60.91
5	A'	3036	2930	3.75
6	A'	3023	2918	39.10
7	A'	3015	2910	41.06
8	A'	1543	1490	7.08
9	A'	1540	1487	4.85
10	A'	1531	1478	1.51
11	A'	1513	1461	0.46
12	A'	1505	1452	4.77
13	A'	1462	1411	6.76
14	A'	1456	1406	8.96
15	A'	1412	1363	1.45
16	A'	1360	1313	14.38
17	A'	1323	1277	28.25
18	A'	1136	1097	4.79
19	A'	1084	1046	7.51
20	A'	1054	1017	0.19
21	A'	1008	973	5.52
22	A'	911	880	3.75
23	A'	721	696	1.65
24	A'	639	617	1.09
25	A'	375	362	0.55
26	A'	288	278	0.53
27	A'	266	257	0.92
28	A'	103	99	0.37
29	A"	3140	3031	54.43
30	A"	3125	3016	103.47
31	A"	3118	3009	4.14
32	A"	3111	3003	0.07
33	A"	3088	2981	0.40
34	A"	1537	1483	9.52
35	A"	1526	1474	9.76
36	A"	1341	1294	0.08
37	A"	1296	1251	0.07
38	A"	1283	1239	0.00
39	A"	1101	1063	0.68
40	A"	1075	1037	0.31
41	A"	900	869	0.06
42	A"	819	790	7.57
43	A"	787	759	4.31
44	A"	248	239	0.06
45	A"	236	228	0.00
46	A"	105	101	0.93
47	A"	45	43	0.15
48	A"	36	34	0.38

Unscaled Zero Point Vibrational Energy (zpe) 35776.6 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 34535.1 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/SDD

A	B	C
0.35229	0.03234	0.03049

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

Geometric Data calculated at MP2/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.525	2.241	0.000
H2	3.629	2.171	0.000
H3	2.215	2.808	0.895
H4	2.215	2.808	-0.895
C5	1.905	0.817	0.000
H6	2.210	0.255	-0.900
H7	2.210	0.255	0.900
S8	0.000	0.945	0.000
C9	-0.384	-0.922	0.000
H10	0.075	-1.369	-0.902
H11	0.075	-1.369	0.902
C12	-1.920	-1.154	0.000
H13	-2.365	-0.673	0.892
H14	-2.365	-0.673	-0.892
C15	-2.266	-2.677	0.000
H16	-1.850	-3.175	-0.895
H17	-1.850	-3.175	0.895
H18	-3.360	-2.828	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		1.1056	1.1041	1.1041	1.5532	2.2031	2.2031	2.8384	4.2971	4.4552	4.4552	5.5932	5.7625	5.7625	6.8659	7.0199	7.0199	7.7680
H2	1.1056		1.7904	1.7904	2.1922	2.5484	2.5484	3.8302	5.0660	5.0966	5.0966	6.4685	6.6943	6.6943	7.6321	7.7071	7.7071	8.5933
H3	1.1041	1.7904		1.7901	2.2048	3.1210	2.5534	3.0295	4.6331	5.0255	4.6933	5.7960	5.7531	6.0243	7.1389	7.4517	7.2334	7.9785
H4	1.1041	1.7904	1.7901		2.2048	2.5534	3.1210	3.0295	4.6331	4.6933	5.0255	5.7960	6.0243	5.7531	7.1389	7.2334	7.4517	7.9785
C5	1.5532	2.1922	2.2048	2.2048		1.1040	1.1040	1.9089	2.8740	2.9900	2.9900	4.3025	4.6096	4.6096	5.4407	5.5531	5.5531	6.4041
H6	2.2031	2.5484	3.1210	2.5534	1.1040		1.7992	2.4839	2.9867	2.6825	3.2311	4.4552	5.0004	4.6683	5.4256	5.3148	5.6098	6.4300
H7	2.2031	2.5484	2.5534	3.1210	1.1040	1.7992		2.4839	2.9867	3.2311	2.6825	4.4552	4.6683	5.0004	5.4256	5.6098	5.3148	6.4300
S8	2.8384	3.8302	3.0295	3.0295	1.9089	2.4839	2.4839		1.9059	2.4844	2.4844	2.8445	3.0016	3.0016	4.2724	4.6044	4.6044	5.0530
C9	4.2971	5.0660	4.6331	4.6331	2.8740	2.9867	2.9867	1.9059		1.1056	1.1056	1.5537	2.1873	2.1873	2.5736	2.8336	2.8336	3.5351
H10	4.4552	5.0966	5.0255	4.6933	2.9900	2.6825	3.2311	2.4844	1.1056		1.8032	2.1992	3.1069	2.5369	2.8287	2.6394	3.1931	3.8396
H11	4.4552	5.0966	4.6933	5.0255	2.9900	3.2311	2.6825	2.4844	1.1056	1.8032		2.1992	2.5369	3.1069	2.8287	3.1931	2.6394	3.8396
C12	5.5932	6.4685	5.7960	5.7960	4.3025	4.4552	4.4552	2.8445	1.5537	2.1992	2.1992		1.1068	1.1068	1.5620	2.2119	2.2119	2.2091
H13	5.7625	6.6943	5.7531	6.0243	4.6096	5.0004	4.6683	3.0016	2.1873	3.1069	2.5369	1.1068		1.7843	2.1955	3.1176	2.5542	2.5360
H14	5.7625	6.6943	6.0243	5.7531	4.6096	4.6683	5.0004	3.0016	2.1873	2.5369	3.1069	1.1068	1.7843		2.1955	2.5542	3.1176	2.5360
C15	6.8659	7.6321	7.1389	7.1389	5.4407	5.4256	5.4256	4.2724	2.5736	2.8287	2.8287	1.5620	2.1955	2.1955		1.1058	1.1058	1.1051
H16	7.0199	7.7071	7.4517	7.2334	5.5531	5.3148	5.6098	4.6044	2.8336	2.6394	3.1931	2.2119	3.1176	2.5542	1.1058		1.7909	1.7898
H17	7.0199	7.7071	7.2334	7.4517	5.5531	5.6098	5.3148	4.6044	2.8336	3.1931	2.6394	2.2119	2.5542	3.1176	1.1058	1.7909		1.7898
H18	7.7680	8.5933	7.9785	7.9785	6.4041	6.4300	6.4300	5.0530	3.5351	3.8396	3.8396	2.2091	2.5360	2.5360	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	110.882	C1	C5	H7	110.882
C1	C5	S8	109.714	H2	C1	H3	108.241
H2	C1	H4	108.241	H2	C1	C5	109.935
H3	C1	H4	108.312	H3	C1	C5	111.009
H4	C1	C5	111.009	C5	S8	C9	97.770
H6	C5	H7	109.147	H6	C5	S8	108.065
H7	C5	S8	108.065	S8	C9	H10	108.213
S8	C9	H11	108.213	S8	C9	C12	110.195
C9	C12	H13	109.454	C9	C12	H14	109.454
C9	C12	C15	111.378	H10	C9	H11	109.262
H10	C9	C12	110.448	H11	C9	C12	110.448
C12	C15	H16	110.853	C12	C15	H17	110.853
C12	C15	H18	110.674	H13	C12	H14	107.428
H13	C12	C15	109.520	H14	C12	C15	109.520
H16	C15	H17	108.148	H16	C15	H18	108.102
H17	C15	H18	108.102

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/SDD

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/SDD

States and conformations

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