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	-44.702540
Energy at 298.15K	-44.716012
HF Energy	-44.235956
Nuclear repulsion energy	136.335962

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	3145	3039	60.77
2	A	3134	3028	47.98
3	A	3125	3019	118.95
4	A	3082	2978	6.73
5	A	3066	2963	36.61
6	A	3035	2933	50.64
7	A	3026	2924	44.32
8	A	1530	1478	6.04
9	A	1525	1473	5.29
10	A	1518	1467	16.25
11	A	1498	1448	0.96
12	A	1458	1409	5.34
13	A	1456	1407	3.86
14	A	1341	1296	27.87
15	A	1320	1275	22.00
16	A	1208	1167	10.85
17	A	1115	1077	25.81
18	A	1070	1034	0.35
19	A	1008	974	4.46
20	A	904	873	1.25
21	A	658	636	1.91
22	A	586	567	2.56
23	A	449	434	1.51
24	A	360	348	0.31
25	A	283	273	1.06
26	A	245	237	0.02
27	A	154	149	0.32
28	A	3157	3051	74.62
29	A	3141	3035	38.57
30	A	3136	3030	3.79
31	A	3117	3012	0.02
32	A	3024	2922	33.79
33	A	1518	1467	0.81
34	A	1511	1460	8.28
35	A	1506	1455	0.38
36	A	1438	1390	8.88
37	A	1350	1305	1.03
38	A	1287	1243	0.26
39	A	1148	1109	2.07
40	A	1064	1028	0.15
41	A	978	945	0.15
42	A	939	908	1.85
43	A	815	787	6.55
44	A	311	301	1.00
45	A	243	234	0.03
46	A	221	213	0.01
47	A	65	62	1.37

Unscaled Zero Point Vibrational Energy (zpe) 35632.2 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 34431.4 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
0.14563	0.04849	0.04766

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	2.816	0.731	0.000
C2	1.511	-0.136	0.000
C3	-1.506	-1.079	1.302
C4	-1.506	-1.079	-1.302
S5	0.000	1.042	0.000
C6	-1.466	-0.207	0.000
H7	3.708	0.067	0.000
H8	-2.340	0.482	0.000
H9	-1.481	-0.440	2.208
H10	-1.481	-0.440	-2.208
H11	2.864	1.380	0.900
H12	2.864	1.380	-0.900
H13	1.474	-0.776	-0.906
H14	1.474	-0.776	0.906
H15	-2.442	-1.683	1.318
H16	-2.442	-1.683	-1.318
H17	-0.645	-1.781	1.342
H18	-0.645	-1.781	-1.342

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5671	4.8640	4.8640	2.8333	4.3836	1.1123	5.1627	4.9710	4.9710	1.1102	1.1102	2.2123	2.2123	5.9341	5.9341	4.4827	4.4827
C2	1.5671		3.4190	3.4190	1.9158	2.9777	2.2063	3.9007	3.7307	3.7307	2.2220	2.2220	1.1098	1.1098	4.4447	4.4447	3.0259	3.0259
C3	4.8640	3.4190		2.6040	2.9092	1.5680	5.4952	2.1974	1.1096	3.5682	5.0306	5.4766	3.7213	3.0215	1.1135	2.8470	1.1114	2.8674
C4	4.8640	3.4190	2.6040		2.9092	1.5680	5.4952	2.1974	3.5682	1.1096	5.4766	5.0306	3.0215	3.7213	2.8470	1.1135	2.8674	1.1114
S5	2.8333	1.9158	2.9092	2.9092		1.9254	3.8341	2.4065	3.0436	3.0436	3.0209	3.0209	2.5092	2.5092	3.8891	3.8891	3.1914	3.1914
C6	4.3836	2.9777	1.5680	1.5680	1.9254		5.1811	1.1131	2.2207	2.2207	4.6981	4.6981	3.1283	3.1283	2.2069	2.2069	2.2253	2.2253
H7	1.1123	2.2063	5.4952	5.4952	3.8341	5.1811		6.0627	5.6616	5.6616	1.8019	1.8019	2.5539	2.5539	6.5283	6.5283	4.9158	4.9158
H8	5.1627	3.9007	2.1974	2.1974	2.4065	1.1131	6.0627		2.5428	2.5428	5.3573	5.3573	4.1171	4.1171	2.5368	2.5368	3.1296	3.1296
H9	4.9710	3.7307	1.1096	3.5682	3.0436	2.2207	5.6616	2.5428		4.4167	4.8883	5.6432	4.3058	3.2460	1.8062	3.8609	1.8023	3.8857
H10	4.9710	3.7307	3.5682	1.1096	3.0436	2.2207	5.6616	2.5428	4.4167		5.6432	4.8883	3.2460	4.3058	3.8609	1.8062	3.8857	1.8023
H11	1.1102	2.2220	5.0306	5.4766	3.0209	4.6981	1.8019	5.3573	4.8883	5.6432		1.7999	3.1368	2.5648	6.1404	6.5154	4.7434	5.2278
H12	1.1102	2.2220	5.4766	5.0306	3.0209	4.6981	1.8019	5.3573	5.6432	4.8883	1.7999		2.5648	3.1368	6.5154	6.1404	5.2278	4.7434
H13	2.2123	1.1098	3.7213	3.0215	2.5092	3.1283	2.5539	4.1171	4.3058	3.2460	3.1368	2.5648		1.8121	4.5937	4.0403	3.2486	2.3856
H14	2.2123	1.1098	3.0215	3.7213	2.5092	3.1283	2.5539	4.1171	3.2460	4.3058	2.5648	3.1368	1.8121		4.0403	4.5937	2.3856	3.2486
H15	5.9341	4.4447	1.1135	2.8470	3.8891	2.2069	6.5283	2.5368	1.8062	3.8609	6.1404	6.5154	4.5937	4.0403		2.6365	1.7992	3.2110
H16	5.9341	4.4447	2.8470	1.1135	3.8891	2.2069	6.5283	2.5368	3.8609	1.8062	6.5154	6.1404	4.0403	4.5937	2.6365		3.2110	1.7992
H17	4.4827	3.0259	1.1114	2.8674	3.1914	2.2253	4.9158	3.1296	1.8023	3.8857	4.7434	5.2278	3.2486	2.3856	1.7992	3.2110		2.6831
H18	4.4827	3.0259	2.8674	1.1114	3.1914	2.2253	4.9158	3.1296	3.8857	1.8023	5.2278	4.7434	2.3856	3.2486	3.2110	1.7992	2.6831

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	108.466	C1	C2	H13	110.303
C1	C2	H14	110.303	C2	C1	H7	109.695
C2	C1	H11	111.031	C2	C1	H12	111.031
C2	S5	C6	101.649	C3	C6	C4	112.272
C3	C6	S5	112.366	C3	C6	H8	108.907
C4	C6	S5	112.366	C4	C6	H8	108.907
S5	C2	H13	109.140	S5	C2	H14	109.140
S5	C6	H8	101.372	C6	C3	H9	110.902
C6	C3	H15	109.609	C6	C3	H17	111.162
C6	C4	H10	110.902	C6	C4	H16	109.609
C6	C4	H18	111.162	H7	C1	H11	108.343
H7	C1	H12	108.343	H9	C3	H15	108.675
H9	C3	H17	108.477	H10	C4	H16	108.675
H10	C4	H18	108.477	H11	C1	H12	108.313
H13	C2	H14	109.460	H15	C3	H17	107.930
H16	C4	H18	107.930

Electronic energy levels

Electronic state

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)-)