CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-44.700270
Energy at 298.15K	-44.712782
HF Energy	-44.237311
Nuclear repulsion energy	130.098151

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3028	51.28
2	A'	3129	3023	67.69
3	A'	3056	2953	35.82
4	A'	3054	2951	56.19
5	A'	3045	2942	30.02
6	A'	3035	2933	49.14
7	A'	3025	2923	50.46
8	A'	1531	1480	5.98
9	A'	1523	1472	4.17
10	A'	1519	1468	1.19
11	A'	1504	1453	0.05
12	A'	1495	1445	5.58
13	A'	1457	1408	4.12
14	A'	1452	1403	6.02
15	A'	1409	1362	2.49
16	A'	1353	1307	20.04
17	A'	1315	1271	38.37
18	A'	1136	1098	4.98
19	A'	1082	1046	6.01
20	A'	1059	1023	0.36
21	A'	1009	975	5.26
22	A'	913	882	3.47
23	A'	728	704	2.02
24	A'	650	629	1.42
25	A'	372	360	0.57
26	A'	285	276	0.71
27	A'	260	251	0.98
28	A'	100	96	0.41
29	A"	3152	3046	82.30
30	A"	3140	3034	147.25
31	A"	3128	3023	7.25
32	A"	3123	3018	0.17
33	A"	3108	3003	0.84
34	A"	1523	1471	8.89
35	A"	1509	1459	7.81
36	A"	1338	1293	0.06
37	A"	1283	1240	0.17
38	A"	1274	1232	0.00
39	A"	1093	1056	2.73
40	A"	1064	1028	0.01
41	A"	899	868	0.42
42	A"	813	785	8.40
43	A"	777	750	5.32
44	A"	241	233	0.08
45	A"	234	226	0.03
46	A"	111	107	1.16
47	A"	49	47	0.20
48	A"	38	37	0.38

Unscaled Zero Point Vibrational Energy (zpe) 35761.7 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 34556.5 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/CEP-31G

A	B	C
0.35171	0.03193	0.03013

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.518	2.281	0.000
H2	3.629	2.225	0.000
H3	2.198	2.847	0.900
H4	2.198	2.847	-0.900
C5	1.914	0.837	0.000
H6	2.232	0.278	-0.906
H7	2.232	0.278	0.906
S8	0.000	0.941	0.000
C9	-0.378	-0.935	0.000
H10	0.082	-1.386	-0.907
H11	0.082	-1.386	0.907
C12	-1.925	-1.169	0.000
H13	-2.372	-0.686	0.897
H14	-2.372	-0.686	-0.897
C15	-2.269	-2.702	0.000
H16	-1.850	-3.203	-0.900
H17	-1.850	-3.203	0.900
H18	-3.370	-2.857	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		1.1122	1.1102	1.1102	1.5653	2.2174	2.2174	2.8527	4.3282	4.4957	4.4957	5.6253	5.7899	5.7899	6.9105	7.0687	7.0687	7.8148
H2	1.1122		1.8014	1.8014	2.2062	2.5623	2.5623	3.8496	5.1033	5.1430	5.1430	6.5089	6.7300	6.7300	7.6858	7.7649	7.7649	8.6496
H3	1.1102	1.8014		1.7995	2.2204	3.1407	2.5700	3.0452	4.6637	5.0662	4.7329	5.8253	5.7763	6.0492	7.1805	7.4984	7.2792	8.0216
H4	1.1102	1.8014	1.7995		2.2204	2.5700	3.1407	3.0452	4.6637	4.7329	5.0662	5.8253	6.0492	5.7763	7.1805	7.2792	7.4984	8.0216
C5	1.5653	2.2062	2.2204	2.2204		1.1110	1.1110	1.9170	2.8974	3.0208	3.0208	4.3315	4.6364	4.6364	5.4799	5.5947	5.5947	6.4474
H6	2.2174	2.5623	3.1407	2.5700	1.1110		1.8112	2.4984	3.0170	2.7189	3.2679	4.4935	5.0373	4.7039	5.4738	5.3643	5.6601	6.4829
H7	2.2174	2.5623	2.5700	3.1407	1.1110	1.8112		2.4984	3.0170	3.2679	2.7189	4.4935	4.7039	5.0373	5.4738	5.6601	5.3643	6.4829
S8	2.8527	3.8496	3.0452	3.0452	1.9170	2.4984	2.4984		1.9138	2.4991	2.4991	2.8559	3.0129	3.0129	4.2920	4.6263	4.6263	5.0774
C9	4.3282	5.1033	4.6637	4.6637	2.8974	3.0170	3.0170	1.9138		1.1125	1.1125	1.5645	2.2008	2.2008	2.5884	2.8494	2.8494	3.5561
H10	4.4957	5.1430	5.0662	4.7329	3.0208	2.7189	3.2679	2.4991	1.1125		1.8147	2.2127	3.1251	2.5518	2.8429	2.6516	3.2091	3.8600
H11	4.4957	5.1430	4.7329	5.0662	3.0208	3.2679	2.7189	2.4991	1.1125	1.8147		2.2127	2.5518	3.1251	2.8429	3.2091	2.6516	3.8600
C12	5.6253	6.5089	5.8253	5.8253	4.3315	4.4935	4.4935	2.8559	1.5645	2.2127	2.2127		1.1125	1.1125	1.5712	2.2253	2.2253	2.2221
H13	5.7899	6.7300	5.7763	6.0492	4.6364	5.0373	4.7039	3.0129	2.2008	3.1251	2.5518	1.1125		1.7933	2.2089	3.1363	2.5705	2.5520
H14	5.7899	6.7300	6.0492	5.7763	4.6364	4.7039	5.0373	3.0129	2.2008	2.5518	3.1251	1.1125	1.7933		2.2089	2.5705	3.1363	2.5520
C15	6.9105	7.6858	7.1805	7.1805	5.4799	5.4738	5.4738	4.2920	2.5884	2.8429	2.8429	1.5712	2.2089	2.2089		1.1123	1.1123	1.1114
H16	7.0687	7.7649	7.4984	7.2792	5.5947	5.3643	5.6601	4.6263	2.8494	2.6516	3.2091	2.2253	3.1363	2.5705	1.1123		1.8006	1.8002
H17	7.0687	7.7649	7.2792	7.4984	5.5947	5.6601	5.3643	4.6263	2.8494	3.2091	2.6516	2.2253	2.5705	3.1363	1.1123	1.8006		1.8002
H18	7.8148	8.6496	8.0216	8.0216	6.4474	6.4829	6.4829	5.0774	3.5561	3.8600	3.8600	2.2221	2.5520	2.5520	1.1114	1.8002	1.8002

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	110.751	C1	C5	H7	110.751
C1	C5	S8	109.597	H2	C1	H3	108.300
H2	C1	H4	108.300	H2	C1	C5	109.814
H3	C1	H4	108.269	H3	C1	C5	111.034
H4	C1	C5	111.034	C5	S8	C9	98.285
H6	C5	H7	109.197	H6	C5	S8	108.237
H7	C5	S8	108.237	S8	C9	H10	108.413
S8	C9	H11	108.413	S8	C9	C12	109.981
C9	C12	H13	109.436	C9	C12	H14	109.436
C9	C12	C15	111.272	H10	C9	H11	109.284
H10	C9	C12	110.350	H11	C9	C12	110.350
C12	C15	H16	110.882	C12	C15	H17	110.882
C12	C15	H18	110.685	H13	C12	H14	107.410
H13	C12	C15	109.602	H14	C12	C15	109.602
H16	C15	H17	108.069	H16	C15	H18	108.105
H17	C15	H18	108.105

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/CEP-31G

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/CEP-31G

States and conformations

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