CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-594.834406
Energy at 298.15K	-594.847288
HF Energy	-593.858631
Nuclear repulsion energy	314.909082

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3006	30.90
2	A'	3217	2997	23.69
3	A'	3204	2985	63.50
4	A'	3152	2937	18.62
5	A'	3147	2932	8.93
6	A'	3133	2919	29.85
7	A'	3126	2912	27.83
8	A'	1558	1452	5.90
9	A'	1554	1448	1.58
10	A'	1553	1447	17.31
11	A'	1544	1438	0.21
12	A'	1478	1377	3.90
13	A'	1473	1372	1.92
14	A'	1366	1273	21.49
15	A'	1355	1262	14.62
16	A'	1229	1145	4.32
17	A'	1138	1060	16.13
18	A'	1092	1017	0.48
19	A'	1036	965	1.90
20	A'	939	875	0.45
21	A'	733	683	0.66
22	A'	651	606	1.48
23	A'	478	445	0.85
24	A'	381	355	0.20
25	A'	302	281	0.79
26	A'	260	242	0.08
27	A'	172	160	0.17
28	A"	3228	3007	16.83
29	A"	3224	3003	26.51
30	A"	3205	2985	2.96
31	A"	3197	2979	0.40
32	A"	3122	2909	20.19
33	A"	1546	1441	2.37
34	A"	1544	1438	7.30
35	A"	1535	1430	0.74
36	A"	1459	1360	8.63
37	A"	1376	1282	0.21
38	A"	1311	1221	0.01
39	A"	1171	1091	0.61
40	A"	1090	1016	0.23
41	A"	991	923	0.07
42	A"	957	892	0.55
43	A"	821	765	2.21
44	A"	331	309	1.14
45	A"	251	234	0.03
46	A"	236	220	0.02
47	A"	74	69	1.41
48	A"	12	11	0.67

Unscaled Zero Point Vibrational Energy (zpe) 36588.6 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 34086.0 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 MP3=FULL/6-31+G**

A	B	C
0.15638	0.05218	0.05100

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.665	0.860	0.000
C2	1.435	-0.040	0.000
C3	-1.382	-1.121	1.263
C4	-1.382	-1.121	-1.263
S5	-0.060	0.996	0.000
C6	-1.382	-0.264	0.000
H7	3.568	0.252	0.000
H8	-2.280	0.354	0.000
H9	-1.408	-0.501	2.156
H10	-1.408	-0.501	-2.156
H11	2.682	1.497	0.882
H12	2.682	1.497	-0.882
H13	1.445	-0.677	-0.883
H14	1.445	-0.677	0.883
H15	-2.255	-1.774	1.267
H16	-2.255	-1.774	-1.267
H17	-0.496	-1.754	1.310
H18	-0.496	-1.754	-1.310

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5241	4.6792	4.6792	2.7277	4.1998	1.0884	4.9702	4.8049	4.8049	1.0880	1.0880	2.1515	2.1515	5.7225	5.7225	4.3066	4.3066
C2	1.5241		3.2708	3.2708	1.8187	2.8257	2.1523	3.7357	3.5976	3.5976	2.1668	2.1668	1.0882	1.0882	4.2693	4.2693	2.8959	2.8959
C3	4.6792	3.2708		2.5265	2.7971	1.5263	5.2892	2.1398	1.0873	3.4751	4.8487	5.2883	3.5768	2.8866	1.0903	2.7550	1.0895	2.7943
C4	4.6792	3.2708	2.5265		2.7971	1.5263	5.2892	2.1398	3.4751	1.0873	5.2883	4.8487	2.8866	3.5768	2.7550	1.0903	2.7943	1.0895
S5	2.7277	1.8187	2.7971	2.7971		1.8263	3.7025	2.3108	2.9505	2.9505	2.9230	2.9230	2.4165	2.4165	3.7541	3.7541	3.0774	3.0774
C6	4.1998	2.8257	1.5263	1.5263	1.8263		4.9760	1.0905	2.1691	2.1691	4.5156	4.5156	2.9899	2.9899	2.1553	2.1553	2.1727	2.1727
H7	1.0884	2.1523	5.2892	5.2892	3.7025	4.9760		5.8480	5.4744	5.4744	1.7641	1.7641	2.4792	2.4792	6.2937	6.2937	4.7179	4.7179
H8	4.9702	3.7357	2.1398	2.1398	2.3108	1.0905	5.8480		2.4780	2.4780	5.1670	5.1670	3.9643	3.9643	2.4766	2.4766	3.0567	3.0567
H9	4.8049	3.5976	1.0873	3.4751	2.9505	2.1691	5.4744	2.4780		4.3121	4.7264	5.4722	4.1718	3.1290	1.7686	3.7489	1.7654	3.7971
H10	4.8049	3.5976	3.4751	1.0873	2.9505	2.1691	5.4744	2.4780	4.3121		5.4722	4.7264	3.1290	4.1718	3.7489	1.7686	3.7971	1.7654
H11	1.0880	2.1668	4.8487	5.2883	2.9230	4.5156	1.7641	5.1670	4.7264	5.4722		1.7640	3.0607	2.5007	5.9343	6.2997	4.5668	5.0476
H12	1.0880	2.1668	5.2883	4.8487	2.9230	4.5156	1.7641	5.1670	5.4722	4.7264	1.7640		2.5007	3.0607	6.2997	5.9343	5.0476	4.5668
H13	2.1515	1.0882	3.5768	2.8866	2.4165	2.9899	2.4792	3.9643	4.1718	3.1290	3.0607	2.5007		1.7655	4.4177	3.8784	3.1211	2.2614
H14	2.1515	1.0882	2.8866	3.5768	2.4165	2.9899	2.4792	3.9643	3.1290	4.1718	2.5007	3.0607	1.7655		3.8784	4.4177	2.2614	3.1211
H15	5.7225	4.2693	1.0903	2.7550	3.7541	2.1553	6.2937	2.4766	1.7686	3.7489	5.9343	6.2997	4.4177	3.8784		2.5338	1.7593	3.1202
H16	5.7225	4.2693	2.7550	1.0903	3.7541	2.1553	6.2937	2.4766	3.7489	1.7686	6.2997	5.9343	3.8784	4.4177	2.5338		3.1202	1.7593
H17	4.3066	2.8959	1.0895	2.7943	3.0774	2.1727	4.7179	3.0567	1.7654	3.7971	4.5668	5.0476	3.1211	2.2614	1.7593	3.1202		2.6207
H18	4.3066	2.8959	2.7943	1.0895	3.0774	2.1727	4.7179	3.0567	3.7971	1.7654	5.0476	4.5668	2.2614	3.1211	3.1202	1.7593	2.6207

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	109.056	C1	C2	H13	109.763
C1	C2	H14	109.763	C2	C1	H7	109.814
C2	C1	H11	111.001	C2	C1	H12	111.001
C2	S5	C6	101.652	C3	C6	C4	111.715
C3	C6	S5	112.782	C3	C6	H8	108.570
C4	C6	S5	112.782	C4	C6	H8	108.570
S5	C2	H13	109.909	S5	C2	H14	109.909
S5	C6	H8	101.807	C6	C3	H9	111.071
C6	C3	H15	109.797	C6	C3	H17	111.229
C6	C4	H10	111.071	C6	C4	H16	109.797
C6	C4	H18	111.229	H7	C1	H11	108.306
H7	C1	H12	108.306	H9	C3	H15	108.619
H9	C3	H17	108.392	H10	C4	H16	108.619
H10	C4	H18	108.392	H11	C1	H12	108.327
H13	C2	H14	108.430	H15	C3	H17	107.629
H16	C4	H18	107.629

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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