CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-594.662267
Energy at 298.15K	-594.675227
HF Energy	-593.836852
Nuclear repulsion energy	326.262531

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=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3031	8.52
2	A	3204	3019	22.32
3	A	3188	3004	33.32
4	A	3182	2998	24.02
5	A	3119	2939	18.27
6	A	3099	2920	21.89
7	A	3096	2917	15.08
8	A	1578	1487	11.82
9	A	1564	1474	13.12
10	A	1551	1462	3.86
11	A	1545	1456	4.71
12	A	1484	1398	3.72
13	A	1455	1371	8.82
14	A	1434	1351	3.14
15	A	1299	1224	0.10
16	A	1253	1181	35.90
17	A	1089	1026	4.57
18	A	1022	963	9.27
19	A	982	926	1.28
20	A	864	814	0.19
21	A	770	726	0.38
22	A	619	583	2.37
23	A	432	407	0.01
24	A	380	358	0.40
25	A	336	317	0.02
26	A	290	273	0.01
27	A	235	222	0.50
28	A	3221	3035	8.18
29	A	3202	3017	16.54
30	A	3197	3012	7.41
31	A	3179	2995	1.22
32	A	3094	2916	14.13
33	A	1566	1476	2.45
34	A	1549	1460	3.27
35	A	1540	1451	3.30
36	A	1528	1439	6.47
37	A	1454	1370	10.88
38	A	1296	1221	2.09
39	A	1079	1016	0.09
40	A	1026	967	4.01
41	A	999	941	0.00
42	A	976	920	0.48
43	A	415	391	0.28
44	A	322	303	0.52
45	A	291	274	0.14
46	A	250	236	0.08
47	A	183	173	1.04
48	A	31	29	2.00

Unscaled Zero Point Vibrational Energy (zpe) 36343.2 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 34242.6 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=FULL/6-31G*

A	B	C
0.12603	0.07143	0.06584

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.741	-1.012	0.000
C2	0.000	0.667	0.000
C3	-1.200	1.612	0.000
C4	0.705	-2.094	0.000
H5	0.320	-3.116	0.000
H6	-0.849	2.649	0.000
C7	0.838	0.897	1.254
C8	0.838	0.897	-1.254
H9	1.319	-1.963	0.893
H10	1.319	-1.963	-0.893
H11	0.243	0.728	-2.155
H12	0.243	0.728	2.155
H13	1.205	1.930	1.267
H14	1.205	1.930	-1.267
H15	1.709	0.238	1.286
H16	1.709	0.238	-1.286
H17	-1.821	1.459	-0.888
H18	-1.821	1.459	0.888

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8354	2.6639	1.8066	2.3561	3.6628	2.7768	2.7768	2.4388	2.4388	2.9397	2.9397	3.7479	3.7479	3.0368	3.0368	2.8393	2.8393
C2	1.8354		1.5277	2.8496	3.7961	2.1564	1.5252	1.5252	3.0750	3.0750	2.1695	2.1695	2.1567	2.1567	2.1815	2.1815	2.1752	2.1752
C3	2.6639	1.5277		4.1673	4.9661	1.0950	2.4971	2.4971	4.4641	4.4641	2.7400	2.7400	2.7366	2.7366	3.4651	3.4651	1.0938	1.0938
C4	1.8066	2.8496	4.1673		1.0921	4.9914	3.2461	3.2461	1.0912	1.0912	3.5811	3.5811	4.2481	4.2481	2.8460	2.8460	4.4494	4.4494
H5	2.3561	3.7961	4.9661	1.0921		5.8821	4.2361	4.2361	1.7674	1.7674	4.4076	4.4076	5.2769	5.2769	3.8512	3.8512	5.1286	5.1286
H6	3.6628	2.1564	1.0950	4.9914	5.8821		2.7359	2.7359	5.1742	5.1742	3.0863	3.0863	2.5179	2.5179	3.7432	3.7432	1.7742	1.7742
C7	2.7768	1.5252	2.4971	3.2461	4.2361	2.7359		2.5073	2.9233	3.6085	3.4643	1.0930	1.0959	2.7486	1.0934	2.7647	3.4596	2.7419
C8	2.7768	1.5252	2.4971	3.2461	4.2361	2.7359	2.5073		3.6085	2.9233	1.0930	3.4643	2.7486	1.0959	2.7647	1.0934	2.7419	3.4596
H9	2.4388	3.0750	4.4641	1.0912	1.7674	5.1742	2.9233	3.6085		1.7852	4.2062	3.1619	3.9128	4.4535	2.2700	3.1215	4.9744	4.6450
H10	2.4388	3.0750	4.4641	1.0912	1.7674	5.1742	3.6085	2.9233	1.7852		3.1619	4.2062	4.4535	3.9128	3.1215	2.2700	4.6450	4.9744
H11	2.9397	2.1695	2.7400	3.5811	4.4076	3.0863	3.4643	1.0930	4.2062	3.1619		4.3100	3.7521	1.7768	3.7723	1.7738	2.5298	3.7485
H12	2.9397	2.1695	2.7400	3.5811	4.4076	3.0863	1.0930	3.4643	3.1619	4.2062	4.3100		1.7768	3.7521	1.7738	3.7723	3.7485	2.5298
H13	3.7479	2.1567	2.7366	4.2481	5.2769	2.5179	1.0959	2.7486	3.9128	4.4535	3.7521	1.7768		2.5340	1.7656	3.1039	3.7439	3.0852
H14	3.7479	2.1567	2.7366	4.2481	5.2769	2.5179	2.7486	1.0959	4.4535	3.9128	1.7768	3.7521	2.5340		3.1039	1.7656	3.0852	3.7439
H15	3.0368	2.1815	3.4651	2.8460	3.8512	3.7432	1.0934	2.7647	2.2700	3.1215	3.7723	1.7738	1.7656	3.1039		2.5717	4.3218	3.7567
H16	3.0368	2.1815	3.4651	2.8460	3.8512	3.7432	2.7647	1.0934	3.1215	2.2700	1.7738	3.7723	3.1039	1.7656	2.5717		3.7567	4.3218
H17	2.8393	2.1752	1.0938	4.4494	5.1286	1.7742	3.4596	2.7419	4.9744	4.6450	2.5298	3.7485	3.7439	3.0852	4.3218	3.7567		1.7751
H18	2.8393	2.1752	1.0938	4.4494	5.1286	1.7742	2.7419	3.4596	4.6450	4.9744	3.7485	2.5298	3.0852	3.7439	3.7567	4.3218	1.7751

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	104.393	S1	C2	C7	111.100
S1	C2	C8	111.100	S1	C4	H5	106.111
S1	C4	H9	112.259	S1	C4	H10	112.259
C2	S1	C4	102.966	C2	C3	H6	109.507
C2	C3	H17	111.072	C2	C3	H18	111.072
C2	C7	H12	110.832	C2	C7	H13	109.644
C2	C7	H15	111.772	C2	C8	H11	110.832
C2	C8	H14	109.644	C2	C8	H16	111.772
C3	C2	C7	109.756	C3	C2	C8	109.756
H5	C4	H9	108.103	H5	C4	H10	108.103
H6	C3	H17	108.311	H6	C3	H18	108.311
C7	C2	C8	110.560	H9	C4	H10	109.776
H11	C8	H14	108.527	H11	C8	H16	108.443
H12	C7	H13	108.527	H12	C7	H15	108.443
H13	C7	H15	107.510	H14	C8	H16	107.510
H17	C3	H18	108.482

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=FULL/6-31G*

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=FULL/6-31G*

States and conformations

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