CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-45.186578
Energy at 298.15K	-45.200276
HF Energy	-44.375426
Nuclear repulsion energy	145.410277

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-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3034	12.57
2	A	3168	3018	32.00
3	A	3150	3002	56.63
4	A	3144	2996	23.79
5	A	3074	2929	28.06
6	A	3056	2912	34.83
7	A	3051	2907	22.18
8	A	1553	1480	12.25
9	A	1538	1465	13.71
10	A	1523	1452	4.54
11	A	1516	1445	3.94
12	A	1461	1392	4.40
13	A	1433	1366	10.31
14	A	1404	1337	3.57
15	A	1275	1215	0.10
16	A	1228	1170	34.80
17	A	1073	1023	3.54
18	A	997	950	7.35
19	A	965	919	0.52
20	A	852	812	0.27
21	A	754	719	0.63
22	A	609	580	3.08
23	A	421	401	0.10
24	A	371	353	0.23
25	A	329	314	0.03
26	A	283	269	0.01
27	A	229	218	0.51
28	A	3184	3034	11.06
29	A	3165	3016	26.15
30	A	3160	3011	9.98
31	A	3141	2993	1.62
32	A	3050	2906	22.56
33	A	1540	1468	3.10
34	A	1522	1450	6.47
35	A	1510	1439	3.93
36	A	1502	1431	4.77
37	A	1432	1364	12.70
38	A	1271	1211	1.77
39	A	1061	1011	0.07
40	A	995	948	2.49
41	A	975	929	0.00
42	A	956	911	0.03
43	A	404	385	0.47
44	A	315	300	0.42
45	A	283	269	0.16
46	A	230	219	0.20
47	A	170	162	0.72

Unscaled Zero Point Vibrational Energy (zpe) 35753.0 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 34065.5 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-121G*

A	B	C
0.12418	0.07052	0.06494

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-1.156	-0.916	0.000
C2	0.000	0.527	0.000
C3	-0.924	1.757	0.000
C4	-0.020	-2.345	0.000
H5	-0.661	-3.231	0.000
H6	-0.316	2.670	0.000
C7	0.876	0.532	1.263
C8	0.876	0.532	-1.263
H9	0.605	-2.370	0.896
H10	0.605	-2.370	-0.896
H11	0.255	0.506	-2.165
H12	0.255	0.506	2.165
H13	1.487	1.444	1.283
H14	1.487	1.444	-1.283
H15	1.558	-0.325	1.286
H16	1.558	-0.325	-1.286
H17	-1.564	1.768	-0.890
H18	-1.564	1.768	0.890

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8481	2.6826	1.8254	2.3680	3.6831	2.7961	2.7961	2.4534	2.4534	2.9497	2.9497	3.7682	3.7682	3.0607	3.0607	2.8568	2.8568
C2	1.8481		1.5388	2.8716	3.8155	2.1671	1.5372	1.5372	3.0922	3.0922	2.1804	2.1804	2.1678	2.1678	2.1924	2.1924	2.1862	2.1862
C3	2.6826	1.5388		4.2003	4.9952	1.0974	2.5172	2.5172	4.4918	4.4918	2.7649	2.7649	2.7493	2.7493	3.4855	3.4855	1.0959	1.0959
C4	1.8254	2.8716	4.2003		1.0937	5.0241	3.2673	3.2673	1.0930	1.0930	3.5906	3.5906	4.2749	4.2749	2.8683	2.8683	4.4825	4.4825
H5	2.3680	3.8155	4.9952	1.0937		5.9118	4.2567	4.2567	1.7738	1.7738	4.4154	4.4154	5.3028	5.3028	3.8764	3.8764	5.1578	5.1578
H6	3.6831	2.1671	1.0974	5.0241	5.9118		2.7549	2.7549	5.2021	5.2021	3.1144	3.1144	2.5302	2.5302	3.7600	3.7600	1.7784	1.7784
C7	2.7961	1.5372	2.5172	3.2673	4.2567	2.7549		2.5266	2.9381	3.6279	3.4844	1.0951	1.0983	2.7728	1.0953	2.7749	3.4808	2.7605
C8	2.7961	1.5372	2.5172	3.2673	4.2567	2.7549	2.5266		3.6279	2.9381	1.0951	3.4844	2.7728	1.0983	2.7749	1.0953	2.7605	3.4808
H9	2.4534	3.0922	4.4918	1.0930	1.7738	5.2021	2.9381	3.6279		1.7926	4.2154	3.1633	3.9343	4.4808	2.2904	3.1397	5.0022	4.6725
H10	2.4534	3.0922	4.4918	1.0930	1.7738	5.2021	3.6279	2.9381	1.7926		3.1633	4.2154	4.4808	3.9343	3.1397	2.2904	4.6725	5.0022
H11	2.9497	2.1804	2.7649	3.5906	4.4154	3.1144	3.4844	1.0951	4.2154	3.1633		4.3306	3.7798	1.7823	3.7817	1.7774	2.5555	3.7730
H12	2.9497	2.1804	2.7649	3.5906	4.4154	3.1144	1.0951	3.4844	3.1633	4.2154	4.3306		1.7823	3.7798	1.7774	3.7817	3.7730	2.5555
H13	3.7682	2.1678	2.7493	4.2749	5.3028	2.5302	1.0983	2.7728	3.9343	4.4808	3.7798	1.7823		2.5655	1.7701	3.1199	3.7597	3.0936
H14	3.7682	2.1678	2.7493	4.2749	5.3028	2.5302	2.7728	1.0983	4.4808	3.9343	1.7823	3.7798	2.5655		3.1199	1.7701	3.0936	3.7597
H15	3.0607	2.1924	3.4855	2.8683	3.8764	3.7600	1.0953	2.7749	2.2904	3.1397	3.7817	1.7774	1.7701	3.1199		2.5728	4.3430	3.7794
H16	3.0607	2.1924	3.4855	2.8683	3.8764	3.7600	2.7749	1.0953	3.1397	2.2904	1.7774	3.7817	3.1199	1.7701	2.5728		3.7794	4.3430
H17	2.8568	2.1862	1.0959	4.4825	5.1578	1.7784	3.4808	2.7605	5.0022	4.6725	2.5555	3.7730	3.7597	3.0936	4.3430	3.7794		1.7792
H18	2.8568	2.1862	1.0959	4.4825	5.1578	1.7784	2.7605	3.4808	4.6725	5.0022	3.7730	2.5555	3.0936	3.7597	3.7794	4.3430	1.7792

picture of Propane, 2-methyl-2-(methylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	104.382	S1	C2	C7	111.040
S1	C2	C8	111.040	S1	C4	H5	105.677
S1	C4	H9	111.962	S1	C4	H10	111.962
C2	S1	C4	102.828	C2	C3	H6	109.439
C2	C3	H17	111.032	C2	C3	H18	111.032
C2	C7	H12	110.736	C2	C7	H13	109.557
C2	C7	H15	111.680	C2	C8	H11	110.736
C2	C8	H14	109.557	C2	C8	H16	111.680
C3	C2	C7	109.836	C3	C2	C8	109.836
H5	C4	H9	108.425	H5	C4	H10	108.425
H6	C3	H17	108.359	H6	C3	H18	108.359
C7	C2	C8	110.538	H9	C4	H10	110.173
H11	C8	H14	108.699	H11	C8	H16	108.477
H12	C7	H13	108.699	H12	C7	H15	108.477
H13	C7	H15	107.594	H14	C8	H16	107.594
H17	C3	H18	108.541

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-121G*

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-methyl-2-(methylthio)-)

using model chemistry: MP2/CEP-121G*

States and conformations

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