CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-45.107421
Energy at 298.15K	-45.121127
HF Energy	-44.358761
Nuclear repulsion energy	139.254333

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	3200	3038	36.17
2	A	3194	3033	37.89
3	A	3192	3030	19.78
4	A	3185	3024	27.47
5	A	3176	3015	11.00
6	A	3175	3014	72.68
7	A	3169	3008	1.06
8	A	3116	2958	8.42
9	A	3107	2949	32.05
10	A	3089	2932	35.78
11	A	3080	2924	28.89
12	A	3079	2923	23.74
13	A	1532	1454	5.69
14	A	1527	1450	8.00
15	A	1526	1449	12.52
16	A	1520	1443	0.18
17	A	1517	1440	9.65
18	A	1511	1435	0.83
19	A	1508	1431	0.19
20	A	1449	1376	5.69
21	A	1442	1369	2.57
22	A	1433	1360	7.74
23	A	1354	1285	0.24
24	A	1332	1264	25.25
25	A	1326	1258	20.81
26	A	1292	1226	0.30
27	A	1209	1148	8.20
28	A	1163	1104	1.09
29	A	1122	1065	22.97
30	A	1076	1022	1.35
31	A	1070	1015	0.12
32	A	1019	968	3.07
33	A	977	927	0.04
34	A	940	892	1.84
35	A	932	885	0.64
36	A	808	767	5.03
37	A	730	693	0.59
38	A	647	614	2.09
39	A	467	444	1.46
40	A	372	353	0.17
41	A	328	311	1.05
42	A	296	281	0.86
43	A	263	249	0.04
44	A	257	244	0.04
45	A	243	231	0.01
46	A	167	159	0.32
47	A	76	72	1.31

Unscaled Zero Point Vibrational Energy (zpe) 36092.9 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 34266.6 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
0.15361	0.05142	0.05018

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.876	-0.001	-0.102
C2	1.372	0.002	-0.461
C3	-1.688	-1.278	-0.309
C4	-1.687	1.279	-0.307
S5	0.404	-0.001	1.096
C6	-1.332	-0.000	0.483
H7	3.481	0.001	-1.027
H8	-1.909	-0.001	1.428
H9	-1.441	-2.183	0.273
H10	-1.441	2.183	0.275
H11	3.139	-0.898	0.485
H12	3.141	0.893	0.490
H13	1.132	0.901	-1.054
H14	1.130	-0.895	-1.058
H15	-2.770	-1.287	-0.539
H16	-2.770	1.288	-0.537
H17	-1.141	-1.317	-1.267
H18	-1.140	1.318	-1.266

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5460	4.7438	4.7438	2.7467	4.2484	1.1053	5.0231	4.8520	4.8519	1.1037	1.1037	2.1821	2.1821	5.8075	5.8074	4.3847	4.3847
C2	1.5460		3.3206	3.3191	1.8337	2.8643	2.1831	3.7857	3.6370	3.6346	2.1965	2.1965	1.1038	1.1038	4.3393	4.3380	2.9504	2.9486
C3	4.7438	3.3206		2.5572	2.8256	1.5450	5.3728	2.1670	1.1033	3.5186	4.9062	5.3539	3.6410	2.9409	1.1067	2.7946	1.1041	2.8209
C4	4.7438	3.3191	2.5572		2.8256	1.5451	5.3721	2.1669	3.5187	1.1033	5.3533	4.9086	2.9408	3.6366	2.7949	1.1066	2.8208	1.1042
S5	2.7467	1.8337	2.8256	2.8256		1.8415	3.7380	2.3366	2.9744	2.9742	2.9420	2.9416	2.4427	2.4427	3.7957	3.7955	3.1155	3.1155
C6	4.2484	2.8643	1.5450	1.5451	1.8415		5.0440	1.1066	2.1955	2.1956	4.5599	4.5608	3.0407	3.0390	2.1839	2.1837	2.1984	2.1986
H7	1.1053	2.1831	5.3728	5.3721	3.7380	5.0440		5.9220	5.5395	5.5383	1.7920	1.7919	2.5155	2.5158	6.4012	6.4005	4.8119	4.8111
H8	5.0231	3.7857	2.1670	2.1669	2.3366	1.1066	5.9220		2.5129	2.5128	5.2125	5.2127	4.0269	4.0262	2.5028	2.5024	3.0956	3.0957
H9	4.8520	3.6370	1.1033	3.5187	2.9744	2.1955	5.5395	2.5129		4.3657	4.7617	5.5228	4.2301	3.1690	1.7963	3.8039	1.7920	3.8361
H10	4.8519	3.6346	3.5186	1.1033	2.9742	2.1956	5.5383	2.5128	4.3657		5.5230	4.7641	3.1663	4.2254	3.8042	1.7964	3.8360	1.7921
H11	1.1037	2.1965	4.9062	5.3533	2.9420	4.5599	1.7920	5.2125	4.7617	5.5230		1.7905	3.1036	2.5330	6.0098	6.3824	4.6434	5.1271
H12	1.1037	2.1965	5.3539	4.9086	2.9416	4.5608	1.7919	5.2127	5.5228	4.7641	1.7905		2.5334	3.1036	6.3835	6.0120	5.1284	4.6465
H13	2.1821	1.1038	3.6410	2.9408	2.4427	3.0407	2.5155	4.0269	4.2301	3.1663	3.1036	2.5334		1.7958	4.5037	3.9549	3.1829	2.3200
H14	2.1821	1.1038	2.9409	3.6366	2.4427	3.0390	2.5158	4.0262	3.1690	4.2254	2.5330	3.1036	1.7958		3.9543	4.4994	2.3193	3.1771
H15	5.8075	4.3393	1.1067	2.7949	3.7957	2.1839	6.4012	2.5028	1.7963	3.8042	6.0098	6.3835	4.5037	3.9543		2.5755	1.7851	3.1582
H16	5.8074	4.3380	2.7946	1.1066	3.7955	2.1837	6.4005	2.5024	3.8039	1.7964	6.3824	6.0120	3.9549	4.4994	2.5755		3.1579	1.7853
H17	4.3847	2.9504	1.1041	2.8208	3.1155	2.1984	4.8119	3.0956	1.7920	3.8360	4.6434	5.1284	3.1829	2.3193	1.7851	3.1579		2.6351
H18	4.3847	2.9486	2.8209	1.1042	3.1155	2.1986	4.8111	3.0957	3.8361	1.7921	5.1271	4.6465	2.3200	3.1771	3.1582	1.7853	2.6351

picture of Propane, 2-(ethylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S5	108.422	C1	C2	H13	109.752
C1	C2	H14	109.748	C2	C1	H7	109.738
C2	C1	H11	110.880	C2	C1	H12	110.884
C2	S5	C6	102.404	C3	C6	C4	111.693
C3	C6	S5	112.808	C3	C6	H8	108.490
C4	C6	S5	112.803	C4	C6	H8	108.479
S5	C2	H13	110.025	S5	C2	H14	110.019
S5	C6	H8	101.955	C6	C3	H9	110.899
C6	C3	H15	109.784	C6	C3	H17	111.076
C6	C4	H10	110.897	C6	C4	H16	109.767
C6	C4	H18	111.077	H7	C1	H11	108.429
H7	C1	H12	108.423	H9	C3	H15	108.745
H9	C3	H17	108.553	H10	C4	H16	108.758
H10	C4	H18	108.548	H11	C1	H12	108.412
H13	C2	H14	108.867	H15	C3	H17	107.695
H16	C4	H18	107.704

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (Propane, 2-(ethylthio)-)

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 (Propane, 2-(ethylthio)-)

using model chemistry: MP2/CEP-31G*

States and conformations

All results from a given calculation for C₅H₁₂S (Propane, 2-(ethylthio)-)