All results from a given calculation for CH₃C(SCH₃)HCH₃ (Propane, 2-(methylthio)-)

Vibrational Frequencies calculated at MP2/TZVP

Rotational Constants (cm^-1) from geometry optimized at MP2/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-555.633052
Energy at 298.15K
HF Energy	-554.879009
Nuclear repulsion energy	241.983901

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/TZVP

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3204	3037	8.08
2	A	3191	3025	11.23
3	A	3180	3014	25.44
4	A	3179	3013	15.21
5	A	3167	3002	31.80
6	A	3160	2995	12.16
7	A	3093	2932	17.02
8	A	3087	2926	26.17
9	A	3080	2919	23.05
10	A	3075	2914	21.67
11	A	1527	1447	8.42
12	A	1519	1440	4.62
13	A	1509	1430	10.49
14	A	1505	1427	1.77
15	A	1498	1420	1.98
16	A	1477	1400	8.49
17	A	1446	1371	5.59
18	A	1425	1350	6.02
19	A	1395	1322	3.85
20	A	1360	1289	0.94
21	A	1311	1243	28.35
22	A	1212	1149	7.41
23	A	1162	1102	0.85
24	A	1098	1041	2.36
25	A	1004	952	4.83
26	A	990	938	2.19
27	A	984	933	0.84
28	A	951	902	0.54
29	A	924	876	0.65
30	A	753	713	0.63
31	A	667	632	1.36
32	A	430	407	0.77
33	A	358	339	0.44
34	A	339	322	0.19
35	A	276	261	0.12
36	A	238	225	0.07
37	A	214	203	0.31
38	A	163	155	0.35
39	A	76	72	1.83

Unscaled Zero Point Vibrational Energy (zpe) 29610.9 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 28068.1 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/TZVP

A	B	C
0.20171	0.09337	0.07108

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

Geometric Data calculated at MP2/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.062	0.381	0.263
S2	0.750	-0.749	-0.287
C3	-0.715	0.127	0.373
C4	-0.906	1.495	-0.261
C5	-1.923	-0.767	0.134
H6	3.005	-0.148	0.141
H7	2.095	1.294	-0.325
H8	1.936	0.622	1.318
H9	-0.564	0.241	1.450
H10	-0.056	2.152	-0.084
H11	-1.803	-1.737	0.615
H12	-1.038	1.394	-1.339
H13	-1.793	1.978	0.157
H14	-2.820	-0.291	0.535
H15	-2.074	-0.929	-0.935

Atom - Atom Distances (Å)

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8166	2.7908	3.2138	4.1494	1.0881	1.0875	1.0895	2.8855	2.7831	4.4219	3.6344	4.1743	4.9358	4.5006
S2	1.8166		1.8298	2.7891	2.7065	2.3728	2.4466	2.4214	2.3926	3.0180	2.8830	2.9830	3.7552	3.6921	2.9028
C3	2.7908	1.8298		1.5198	1.5216	3.7375	3.1222	2.8579	1.0937	2.1784	2.1721	2.1543	2.1534	2.1525	2.1610
C4	3.2138	2.7891	1.5198		2.5108	4.2617	3.0090	3.3667	2.1484	1.0895	3.4667	1.0910	1.0927	2.7359	2.7732
C5	4.1494	2.7065	1.5216	2.5108		4.9673	4.5396	4.2692	2.1432	3.4720	1.0897	2.7607	2.7481	1.0912	1.0914
H6	1.0881	2.3728	3.7375	4.2617	4.9673		1.7682	1.7669	3.8219	3.8358	5.0868	4.5741	5.2482	5.8405	5.2501
H7	1.0875	2.4466	3.1222	3.0090	4.5396	1.7682		1.7829	3.3668	2.3286	5.0275	3.2952	3.9771	5.2360	4.7639
H8	1.0895	2.4214	2.8579	3.3667	4.2692	1.7669	1.7829		2.5328	2.8765	4.4775	4.0627	4.1343	4.9062	4.8539
H9	2.8855	2.3926	1.0937	2.1484	2.1432	3.8219	3.3668	2.5328		2.5027	2.4793	3.0550	2.4899	2.4919	3.0550
H10	2.7831	3.0180	2.1784	1.0895	3.4720	3.8358	2.3286	2.8765	2.5027		4.3210	1.7655	1.7620	3.7409	3.7801
H11	4.4219	2.8830	2.1721	3.4667	1.0897	5.0868	5.0275	4.4775	2.4793	4.3210		3.7693	3.7437	1.7694	1.7684
H12	3.6344	2.9830	2.1543	1.0910	2.7607	4.5741	3.2952	4.0627	3.0550	1.7655	3.7693		1.7744	3.0863	2.5750
H13	4.1743	3.7552	2.1534	1.0927	2.7481	5.2482	3.9771	4.1343	2.4899	1.7620	3.7437	1.7744		2.5197	3.1180
H14	4.9358	3.6921	2.1525	2.7359	1.0912	5.8405	5.2360	4.9062	2.4919	3.7409	1.7694	3.0863	2.5197		1.7671
H15	4.5006	2.9028	2.1610	2.7732	1.0914	5.2501	4.7639	4.8539	3.0550	3.7801	1.7684	2.5750	3.1180	1.7671

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	S2	C3	99.875		S2	C1	H6	106.854
S2	C1	H7	112.357		S2	C1	H8	110.342
S2	C3	C4	112.417		S2	C3	C5	107.362
S2	C3	H9	107.153		C3	C4	H10	112.152
C3	C4	H12	110.128		C3	C4	H13	109.950
C3	C5	H11	111.501		C3	C5	H14	109.842
C3	C5	H15	110.502		C4	C3	C5	111.287
C4	C3	H9	109.505		C5	C3	H9	108.972
H6	C1	H7	108.731		H6	C1	H8	108.462
H7	C1	H8	109.961		H10	C4	H12	108.126
H10	C4	H13	107.695		H11	C5	H14	108.450
H11	C5	H15	108.337		H12	C4	H13	108.690
H14	C5	H15	108.116

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability