CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-594.251508
Energy at 298.15K	-594.264888
HF Energy	-593.736748
Nuclear repulsion energy	316.962787

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3057	14.00
2	A	3129	3020	41.21
3	A	3113	3005	64.61
4	A	3106	2998	32.27
5	A	3047	2941	34.51
6	A	3012	2907	39.36
7	A	3009	2904	31.79
8	A	1550	1496	18.03
9	A	1538	1484	13.99
10	A	1526	1473	4.90
11	A	1516	1464	5.54
12	A	1467	1416	3.74
13	A	1440	1390	15.30
14	A	1406	1357	1.56
15	A	1270	1226	2.23
16	A	1230	1188	47.02
17	A	1075	1038	3.62
18	A	1000	965	10.43
19	A	959	926	0.87
20	A	815	786	0.27
21	A	665	642	0.38
22	A	554	535	3.18
23	A	415	400	0.03
24	A	365	353	0.55
25	A	314	303	0.01
26	A	261	252	0.03
27	A	215	208	0.53
28	A	3173	3063	25.11
29	A	3127	3018	44.90
30	A	3121	3012	2.43
31	A	3102	2994	3.57
32	A	3007	2903	28.50
33	A	1540	1487	4.48
34	A	1525	1472	2.20
35	A	1515	1463	2.57
36	A	1500	1448	10.13
37	A	1440	1390	13.96
38	A	1273	1228	7.81
39	A	1065	1028	0.04
40	A	995	961	3.19
41	A	989	954	0.64
42	A	954	921	0.19
43	A	400	386	0.19
44	A	302	292	0.63
45	A	258	249	0.01
46	A	197	190	0.26
47	A	145	140	0.74

Unscaled Zero Point Vibrational Energy (zpe) 35393.5 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 34165.3 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/SDD

A	B	C
0.11938	0.06708	0.06154

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

Geometric Data calculated at MP2/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.777	-1.057	0.000
C2	0.000	0.710	0.000
C3	-1.228	1.670	0.000
C4	0.764	-2.164	0.000
H5	0.380	-3.197	0.000
H6	-0.872	2.718	0.000
C7	0.855	0.928	1.283
C8	0.855	0.928	-1.283
H9	1.369	-2.004	0.904
H10	1.369	-2.004	-0.904
H11	0.251	0.739	-2.189
H12	0.251	0.739	2.189
H13	1.221	1.973	1.310
H14	1.221	1.973	-1.310
H15	1.734	0.259	1.302
H16	1.734	0.259	-1.302
H17	-1.854	1.511	-0.897
H18	-1.854	1.511	0.897

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.9294	2.7640	1.8973	2.4325	3.7762	2.8713	2.8713	2.5138	2.5138	3.0119	3.0119	3.8584	3.8584	3.1197	3.1197	2.9254	2.9254
C2	1.9294		1.5593	2.9735	3.9247	2.1899	1.5568	1.5568	3.1709	3.1709	2.2031	2.2031	2.1920	2.1920	2.2152	2.2152	2.2098	2.2098
C3	2.7640	1.5593		4.3210	5.1257	1.1070	2.5565	2.5565	4.5894	4.5894	2.8011	2.8011	2.7944	2.7944	3.5305	3.5305	1.1052	1.1052
C4	1.8973	2.9735	4.3210		1.1017	5.1493	3.3486	3.3486	1.1000	1.1000	3.6718	3.6718	4.3637	4.3637	2.9173	2.9173	4.6003	4.6003
H5	2.4325	3.9247	5.1257	1.1017		6.0461	4.3453	4.3453	1.7944	1.7944	4.5053	4.5053	5.3991	5.3991	3.9337	3.9337	5.2873	5.2873
H6	3.7762	2.1899	1.1070	5.1493	6.0461		2.7989	2.7989	5.3047	5.3047	3.1574	3.1574	2.5797	2.5797	3.8129	3.8129	1.7961	1.7961
C7	2.8713	1.5568	2.5565	3.3486	4.3453	2.7989		2.5654	3.0002	3.6935	3.5283	1.1046	1.1080	2.8198	1.1050	2.8114	3.5253	2.7971
C8	2.8713	1.5568	2.5565	3.3486	4.3453	2.7989	2.5654		3.6935	3.0002	1.1046	3.5283	2.8198	1.1080	2.8114	1.1050	2.7971	3.5253
H9	2.5138	3.1709	4.5894	1.1000	1.7944	5.3047	3.0002	3.6935		1.8089	4.2825	3.2283	4.0002	4.5543	2.3265	3.1819	5.0976	4.7686
H10	2.5138	3.1709	4.5894	1.1000	1.7944	5.3047	3.6935	3.0002	1.8089		3.2283	4.2825	4.5543	4.0002	3.1819	2.3265	4.7686	5.0976
H11	3.0119	2.2031	2.8011	3.6718	4.5053	3.1574	3.5283	1.1046	4.2825	3.2283		4.3771	3.8347	1.7983	3.8232	1.7929	2.5873	3.8143
H12	3.0119	2.2031	2.8011	3.6718	4.5053	3.1574	1.1046	3.5283	3.2283	4.2825	4.3771		1.7983	3.8347	1.7929	3.8232	3.8143	2.5873
H13	3.8584	2.1920	2.7944	4.3637	5.3991	2.5797	1.1080	2.8198	4.0002	4.5543	3.8347	1.7983		2.6208	1.7890	3.1666	3.8134	3.1367
H14	3.8584	2.1920	2.7944	4.3637	5.3991	2.5797	2.8198	1.1080	4.5543	4.0002	1.7983	3.8347	2.6208		3.1666	1.7890	3.1367	3.8134
H15	3.1197	2.2152	3.5305	2.9173	3.9337	3.8129	1.1050	2.8114	2.3265	3.1819	3.8232	1.7929	1.7890	3.1666		2.6050	4.3908	3.8216
H16	3.1197	2.2152	3.5305	2.9173	3.9337	3.8129	2.8114	1.1050	3.1819	2.3265	1.7929	3.8232	3.1666	1.7890	2.6050		3.8216	4.3908
H17	2.9254	2.2098	1.1052	4.6003	5.2873	1.7961	3.5253	2.7971	5.0976	4.7686	2.5873	3.8143	3.8134	3.1367	4.3908	3.8216		1.7946
H18	2.9254	2.2098	1.1052	4.6003	5.2873	1.7961	2.7971	3.5253	4.7686	5.0976	3.8143	2.5873	3.1367	3.8134	3.8216	4.3908	1.7946

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	104.296	S1	C2	C7	110.444
S1	C2	C8	110.444	S1	C4	H5	105.309
S1	C4	H9	111.201	S1	C4	H10	111.201
C2	S1	C4	101.978	C2	C3	H6	109.266
C2	C3	H17	110.911	C2	C3	H18	110.911
C2	C7	H12	110.602	C2	C7	H13	109.535
C2	C7	H15	111.530	C2	C8	H11	110.602
C2	C8	H14	109.535	C2	C8	H16	111.530
C3	C2	C7	110.252	C3	C2	C8	110.252
H5	C4	H9	109.176	H5	C4	H10	109.176
H6	C3	H17	108.568	H6	C3	H18	108.568
C7	C2	C8	110.964	H9	C4	H10	110.611
H11	C8	H14	108.735	H11	C8	H16	108.473
H12	C7	H13	108.735	H12	C7	H15	108.473
H13	C7	H15	107.884	H14	C8	H16	107.884
H17	C3	H18	108.554

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/SDD

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/SDD

States and conformations

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