CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-206.636323
Energy at 298.15K	-206.649827
HF Energy	-206.140245
Nuclear repulsion energy	218.703256

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3021	45.75
2	A	3124	3008	33.73
3	A	3115	3001	82.67
4	A	3075	2961	3.00
5	A	3067	2953	25.97
6	A	3025	2913	40.32
7	A	3018	2906	35.57
8	A	1544	1487	8.38
9	A	1540	1483	5.97
10	A	1534	1477	18.10
11	A	1513	1457	1.01
12	A	1464	1410	7.36
13	A	1461	1407	5.68
14	A	1351	1301	19.21
15	A	1334	1285	14.98
16	A	1214	1169	9.82
17	A	1121	1079	25.83
18	A	1074	1034	0.55
19	A	1008	971	4.88
20	A	900	867	1.22
21	A	653	629	1.23
22	A	583	562	1.51
23	A	454	437	1.26
24	A	367	353	0.23
25	A	288	277	0.99
26	A	250	241	0.03
27	A	161	156	0.36
28	A	3150	3034	50.21
29	A	3132	3017	34.00
30	A	3127	3011	0.00
31	A	3108	2994	0.44
32	A	3015	2904	26.85
33	A	1532	1475	0.78
34	A	1527	1471	10.20
35	A	1520	1464	0.40
36	A	1444	1390	12.92
37	A	1360	1310	0.81
38	A	1300	1252	0.39
39	A	1148	1105	3.37
40	A	1078	1039	0.01
41	A	981	944	0.28
42	A	948	913	1.94
43	A	821	790	5.50
44	A	317	305	1.03
45	A	243	234	0.02
46	A	217	209	0.00
47	A	62	60	1.63

Unscaled Zero Point Vibrational Energy (zpe) 35699.2 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 34381.9 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/LANL2DZ

A	B	C
0.14685	0.04908	0.04829

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.803	0.927	0.000
C2	1.500	0.078	0.000
C3	-1.497	-0.851	1.294
C4	-1.497	-0.851	-1.294
S5	0.000	1.257	0.000
C6	-1.462	0.014	0.000
H7	3.684	0.259	0.000
H8	-2.331	0.699	0.000
H9	-1.480	-0.213	2.194
H10	-1.480	-0.213	-2.194
H11	2.857	1.572	0.895
H12	2.857	1.572	-0.895
H13	1.457	-0.558	-0.900
H14	1.457	-0.558	0.900
H15	-2.420	-1.462	1.311
H16	-2.420	-1.462	-1.311
H17	-0.633	-1.539	1.337
H18	-0.633	-1.539	-1.337

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5556	4.8299	4.8299	2.8225	4.3620	1.1055	5.1391	4.9459	4.9459	1.1041	1.1041	2.1974	2.1974	5.8911	5.8911	4.4358	4.4358
C2	1.5556		3.3940	3.3940	1.9083	2.9629	2.1912	3.8811	3.7123	3.7123	2.2079	2.2079	1.1026	1.1026	4.4106	4.4106	2.9917	2.9917
C3	4.8299	3.3940		2.5880	2.8912	1.5570	5.4540	2.1847	1.1037	3.5463	4.9987	5.4423	3.6910	2.9944	1.1070	2.8300	1.1052	2.8534
C4	4.8299	3.3940	2.5880		2.8912	1.5570	5.4540	2.1847	3.5463	1.1037	5.4423	4.9987	2.9944	3.6910	2.8300	1.1070	2.8534	1.1052
S5	2.8225	1.9083	2.8912	2.8912		1.9190	3.8166	2.3967	3.0275	3.0275	3.0105	3.0105	2.4955	2.4955	3.8687	3.8687	3.1631	3.1631
C6	4.3620	2.9629	1.5570	1.5570	1.9190		5.1517	1.1063	2.2061	2.2061	4.6780	4.6780	3.1078	3.1078	2.1941	2.1941	2.2107	2.2107
H7	1.1055	2.1912	5.4540	5.4540	3.8166	5.1517		6.0308	5.6306	5.6306	1.7910	1.7910	2.5369	2.5369	6.4755	6.4755	4.8635	4.8635
H8	5.1391	3.8811	2.1847	2.1847	2.3967	1.1063	6.0308		2.5239	2.5239	5.3365	5.3365	4.0912	4.0912	2.5292	2.5292	3.1112	3.1112
H9	4.9459	3.7123	1.1037	3.5463	3.0275	2.2061	5.6306	2.5239		4.3886	4.8668	5.6160	4.2801	3.2283	1.7958	3.8377	1.7921	3.8661
H10	4.9459	3.7123	3.5463	1.1037	3.0275	2.2061	5.6306	2.5239	4.3886		5.6160	4.8668	3.2283	4.2801	3.8377	1.7958	3.8661	1.7921
H11	1.1041	2.2079	4.9987	5.4423	3.0105	4.6780	1.7910	5.3365	4.8668	5.6160		1.7897	3.1174	2.5490	6.1011	6.4741	4.6960	5.1805
H12	1.1041	2.2079	5.4423	4.9987	3.0105	4.6780	1.7910	5.3365	5.6160	4.8668	1.7897		2.5490	3.1174	6.4741	6.1011	5.1805	4.6960
H13	2.1974	1.1026	3.6910	2.9944	2.4955	3.1078	2.5369	4.0912	4.2801	3.2283	3.1174	2.5490		1.7994	4.5531	4.0018	3.2143	2.3496
H14	2.1974	1.1026	2.9944	3.6910	2.4955	3.1078	2.5369	4.0912	3.2283	4.2801	2.5490	3.1174	1.7994		4.0018	4.5531	2.3496	3.2143
H15	5.8911	4.4106	1.1070	2.8300	3.8687	2.1941	6.4755	2.5292	1.7958	3.8377	6.1011	6.4741	4.5531	4.0018		2.6212	1.7886	3.1950
H16	5.8911	4.4106	2.8300	1.1070	3.8687	2.1941	6.4755	2.5292	3.8377	1.7958	6.4741	6.1011	4.0018	4.5531	2.6212		3.1950	1.7886
H17	4.4358	2.9917	1.1052	2.8534	3.1631	2.2107	4.8635	3.1112	1.7921	3.8661	4.6960	5.1805	3.2143	2.3496	1.7886	3.1950		2.6740
H18	4.4358	2.9917	2.8534	1.1052	3.1631	2.2107	4.8635	3.1112	3.8661	1.7921	5.1805	4.6960	2.3496	3.2143	3.1950	1.7886	2.6740

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	108.718	C1	C2	H13	110.353
C1	C2	H14	110.353	C2	C1	H7	109.693
C2	C1	H11	111.087	C2	C1	H12	111.087
C2	S5	C6	101.459	C3	C6	C4	112.427
C3	C6	S5	112.142	C3	C6	H8	109.057
C4	C6	S5	112.142	C4	C6	H8	109.057
S5	C2	H13	109.006	S5	C2	H14	109.006
S5	C6	H8	101.378	C6	C3	H9	110.871
C6	C3	H15	109.748	C6	C3	H17	111.143
C6	C4	H10	110.871	C6	C4	H16	109.748
C6	C4	H18	111.143	H7	C1	H11	108.298
H7	C1	H12	108.298	H9	C3	H15	108.647
H9	C3	H17	108.444	H10	C4	H16	108.647
H10	C4	H18	108.444	H11	C1	H12	108.289
H13	C2	H14	109.374	H15	C3	H17	107.901
H16	C4	H18	107.901

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/LANL2DZ

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/LANL2DZ

States and conformations

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