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	-45.105063
Energy at 298.15K	-45.117806
HF Energy	-44.360511
Nuclear repulsion energy	132.898527

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'	3186	3024	30.09
2	A'	3179	3019	39.50
3	A'	3104	2947	27.81
4	A'	3095	2938	35.15
5	A'	3089	2933	30.16
6	A'	3082	2926	59.57
7	A'	3081	2925	13.95
8	A'	1532	1455	5.62
9	A'	1527	1450	3.21
10	A'	1520	1443	0.52
11	A'	1516	1439	0.18
12	A'	1509	1433	8.09
13	A'	1446	1373	2.63
14	A'	1444	1371	3.10
15	A'	1408	1337	5.15
16	A'	1340	1272	22.00
17	A'	1294	1229	30.14
18	A'	1145	1087	3.40
19	A'	1093	1038	4.86
20	A'	1082	1027	0.31
21	A'	1020	968	4.50
22	A'	931	883	3.19
23	A'	801	761	1.26
24	A'	726	689	0.64
25	A'	388	369	0.34
26	A'	307	291	0.64
27	A'	275	261	0.74
28	A'	106	101	0.33
29	A"	3199	3037	38.83
30	A"	3186	3025	82.67
31	A"	3167	3007	0.48
32	A"	3163	3002	14.29
33	A"	3149	2989	12.64
34	A"	1527	1450	9.18
35	A"	1518	1441	8.20
36	A"	1349	1281	0.04
37	A"	1289	1224	0.21
38	A"	1271	1206	0.01
39	A"	1097	1042	2.19
40	A"	1069	1015	0.05
41	A"	888	843	0.22
42	A"	805	764	6.57
43	A"	764	725	4.21
44	A"	255	242	0.11
45	A"	245	232	0.01
46	A"	123	116	1.07
47	A"	67	63	0.44
48	A"	52	50	0.36

Unscaled Zero Point Vibrational Energy (zpe) 36202.8 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 34371.0 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
0.37223	0.03373	0.03187

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	-1.144	-3.211	0.000
H2	-2.160	-3.646	0.000
H3	-0.610	-3.573	0.895
H4	-0.610	-3.573	-0.895
C5	-1.233	-1.669	0.000
H6	-1.774	-1.316	-0.897
H7	-1.774	-1.316	0.897
S8	0.455	-0.952	0.000
C9	0.000	0.822	0.000
H10	-0.608	1.042	-0.898
H11	-0.608	1.042	0.898
C12	1.269	1.699	0.000
H13	1.878	1.460	0.891
H14	1.878	1.460	-0.891
C15	0.909	3.203	0.000
H16	0.315	3.465	-0.894
H17	0.315	3.465	0.894
H18	1.821	3.826	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		1.1051	1.1036	1.1036	1.5443	2.1886	2.1886	2.7677	4.1924	4.3794	4.3794	5.4710	5.6340	5.6340	6.7339	6.8916	6.8916	7.6355
H2	1.1051		1.7913	1.7913	2.1831	2.5258	2.5258	3.7544	4.9628	5.0187	5.0187	6.3504	6.5701	6.5701	7.5043	7.5819	7.5819	8.4657
H3	1.1036	1.7913		1.7904	2.1945	3.1081	2.5392	2.9680	4.5274	4.9514	4.6154	5.6687	5.6147	5.8919	7.0016	7.3210	7.0989	7.8394
H4	1.1036	1.7913	1.7904		2.1945	2.5392	3.1081	2.9680	4.5274	4.6154	4.9514	5.6687	5.8919	5.6147	7.0016	7.0989	7.3210	7.8394
C5	1.5443	2.1831	2.1945	2.1945		1.1052	1.1052	1.8343	2.7800	2.9234	2.9234	4.1961	4.5015	4.5015	5.3217	5.4364	5.4364	6.2864
H6	2.1886	2.5258	3.1081	2.5392	1.1052		1.7943	2.4301	2.9198	2.6305	3.1846	4.3771	4.9234	4.5874	5.3312	5.2176	5.5166	6.3377
H7	2.1886	2.5258	2.5392	3.1081	1.1052	1.7943		2.4301	2.9198	3.1846	2.6305	4.3771	4.5874	4.9234	5.3312	5.5166	5.2176	6.3377
S8	2.7677	3.7544	2.9680	2.9680	1.8343	2.4301	2.4301		1.8318	2.4317	2.4317	2.7732	2.9384	2.9384	4.1791	4.5087	4.5087	4.9688
C9	4.1924	4.9628	4.5274	4.5274	2.7800	2.9198	2.9198	1.8318		1.1066	1.1066	1.5428	2.1743	2.1743	2.5477	2.8075	2.8075	3.5121
H10	4.3794	5.0187	4.9514	4.6154	2.9234	2.6305	3.1846	2.4317	1.1066		1.7958	2.1828	3.0916	2.5218	2.7887	2.5930	3.1521	3.8023
H11	4.3794	5.0187	4.6154	4.9514	2.9234	3.1846	2.6305	2.4317	1.1066	1.7958		2.1828	2.5218	3.0916	2.7887	3.1521	2.5930	3.8023
C12	5.4710	6.3504	5.6687	5.6687	4.1961	4.3771	4.3771	2.7732	1.5428	2.1828	2.1828		1.1051	1.1051	1.5460	2.1976	2.1976	2.1968
H13	5.6340	6.5701	5.6147	5.8919	4.5015	4.9234	4.5874	2.9384	2.1743	3.0916	2.5218	1.1051		1.7811	2.1842	3.1068	2.5429	2.5285
H14	5.6340	6.5701	5.8919	5.6147	4.5015	4.5874	4.9234	2.9384	2.1743	2.5218	3.0916	1.1051	1.7811		2.1842	2.5429	3.1068	2.5285
C15	6.7339	7.5043	7.0016	7.0016	5.3217	5.3312	5.3312	4.1791	2.5477	2.7887	2.7887	1.5460	2.1842	2.1842		1.1054	1.1054	1.1047
H16	6.8916	7.5819	7.3210	7.0989	5.4364	5.2176	5.5166	4.5087	2.8075	2.5930	3.1521	2.1976	3.1068	2.5429	1.1054		1.7889	1.7885
H17	6.8916	7.5819	7.0989	7.3210	5.4364	5.5166	5.2176	4.5087	2.8075	3.1521	2.5930	2.1976	2.5429	3.1068	1.1054	1.7889		1.7885
H18	7.6355	8.4657	7.8394	7.8394	6.2864	6.3377	6.3377	4.9688	3.5121	3.8023	3.8023	2.1968	2.5285	2.5285	1.1047	1.7885	1.7885

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	110.290	C1	C5	H7	110.290
C1	C5	S8	109.713	H2	C1	H3	108.387
H2	C1	H4	108.387	H2	C1	C5	109.868
H3	C1	H4	108.423	H3	C1	C5	110.849
H4	C1	C5	110.849	C5	S8	C9	98.626
H6	C5	H7	108.532	H6	C5	S8	108.992
H7	C5	S8	108.992	S8	C9	H10	109.194
S8	C9	H11	109.194	S8	C9	C12	110.238
C9	C12	H13	109.288	C9	C12	H14	109.288
C9	C12	C15	111.141	H10	C9	H11	108.463
H10	C9	C12	109.860	H11	C9	C12	109.860
C12	C15	H16	110.870	C12	C15	H17	110.870
C12	C15	H18	110.844	H13	C12	H14	107.383
H13	C12	C15	109.831	H14	C12	C15	109.831
H16	C15	H17	108.032	H16	C15	H18	108.054
H17	C15	H18	108.054

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)