CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-45.112953
Energy at 298.15K	-45.125754
HF Energy	-44.359130
Nuclear repulsion energy	144.761534

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-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3040	17.03
2	A	3189	3027	30.58
3	A	3176	3015	55.30
4	A	3170	3009	33.32
5	A	3092	2936	34.09
6	A	3075	2920	34.53
7	A	3072	2917	24.87
8	A	1542	1464	11.39
9	A	1528	1451	12.45
10	A	1514	1438	4.05
11	A	1507	1431	4.63
12	A	1456	1383	3.71
13	A	1432	1359	10.02
14	A	1398	1327	3.26
15	A	1278	1213	0.45
16	A	1236	1174	49.03
17	A	1076	1022	4.62
18	A	1000	950	9.66
19	A	969	920	1.23
20	A	860	817	0.25
21	A	759	720	0.67
22	A	612	581	3.12
23	A	419	398	0.06
24	A	370	351	0.27
25	A	329	312	0.03
26	A	285	271	0.00
27	A	230	218	0.65
28	A	3203	3041	16.20
29	A	3187	3025	38.31
30	A	3182	3021	4.46
31	A	3166	3006	1.21
32	A	3073	2917	25.65
33	A	1532	1455	2.73
34	A	1513	1436	3.30
35	A	1502	1426	2.07
36	A	1491	1416	6.64
37	A	1430	1358	10.11
38	A	1277	1212	3.62
39	A	1067	1013	0.21
40	A	995	945	4.02
41	A	978	929	0.01
42	A	963	914	0.44
43	A	404	383	0.18
44	A	314	298	0.38
45	A	286	271	0.09
46	A	246	234	0.09
47	A	180	171	0.93
48	A	18	17	2.36

Unscaled Zero Point Vibrational Energy (zpe) 35890.4 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 34074.4 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-31G*

A	B	C
0.12321	0.07005	0.06454

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-1.160	-0.916	0.000
C2	0.000	0.524	0.000
C3	-0.925	1.762	0.000
C4	-0.027	-2.351	0.000
H5	-0.679	-3.242	0.000
H6	-0.310	2.681	0.000
C7	0.881	0.534	1.268
C8	0.881	0.534	-1.268
H9	0.603	-2.380	0.904
H10	0.603	-2.380	-0.904
H11	0.256	0.515	-2.178
H12	0.256	0.515	2.178
H13	1.501	1.451	1.283
H14	1.501	1.451	-1.283
H15	1.565	-0.333	1.294
H16	1.565	-0.333	-1.294
H17	-1.570	1.773	-0.897
H18	-1.570	1.773	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		1.8486	2.6887	1.8279	2.3746	3.6965	2.8064	2.8064	2.4631	2.4631	2.9651	2.9651	3.7851	3.7851	3.0719	3.0719	2.8645	2.8645
C2	1.8486		1.5463	2.8750	3.8259	2.1802	1.5446	1.5446	3.1002	3.1002	2.1926	2.1926	2.1814	2.1814	2.2039	2.2039	2.1979	2.1979
C3	2.6887	1.5463		4.2105	5.0100	1.1059	2.5264	2.5264	4.5069	4.5069	2.7737	2.7737	2.7624	2.7624	3.5023	3.5023	1.1045	1.1045
C4	1.8279	2.8750	4.2105		1.1032	5.0408	3.2799	3.2799	1.1023	1.1023	3.6106	3.6106	4.2939	4.2939	2.8780	2.8780	4.4939	4.4939
H5	2.3746	3.8259	5.0100	1.1032		5.9346	4.2773	4.2773	1.7897	1.7897	4.4413	4.4413	5.3307	5.3307	3.8946	3.8946	5.1717	5.1717
H6	3.6965	2.1802	1.1059	5.0408	5.9346		2.7645	2.7645	5.2221	5.2221	3.1237	3.1237	2.5382	2.5382	3.7787	3.7787	1.7933	1.7933
C7	2.8064	1.5446	2.5264	3.2799	4.2773	2.7645		2.5369	2.9495	3.6448	3.5025	1.1038	1.1071	2.7810	1.1040	2.7903	3.4977	2.7720
C8	2.8064	1.5446	2.5264	3.2799	4.2773	2.7645	2.5369		3.6448	2.9495	1.1038	3.5025	2.7810	1.1071	2.7903	1.1040	2.7720	3.4977
H9	2.4631	3.1002	4.5069	1.1023	1.7897	5.2221	2.9495	3.6448		1.8073	4.2420	3.1817	3.9528	4.5012	2.2949	3.1536	5.0213	4.6874
H10	2.4631	3.1002	4.5069	1.1023	1.7897	5.2221	3.6448	2.9495	1.8073		3.1817	4.2420	4.5012	3.9528	3.1536	2.2949	4.6874	5.0213
H11	2.9651	2.1926	2.7737	3.6106	4.4413	3.1237	3.5025	1.1038	4.2420	3.1817		4.3552	3.7949	1.7969	3.8061	1.7924	2.5608	3.7906
H12	2.9651	2.1926	2.7737	3.6106	4.4413	3.1237	1.1038	3.5025	3.1817	4.2420	4.3552		1.7969	3.7949	1.7924	3.8061	3.7906	2.5608
H13	3.7851	2.1814	2.7624	4.2939	5.3307	2.5382	1.1071	2.7810	3.9528	4.5012	3.7949	1.7969		2.5653	1.7850	3.1348	3.7798	3.1122
H14	3.7851	2.1814	2.7624	4.2939	5.3307	2.5382	2.7810	1.1071	4.5012	3.9528	1.7969	3.7949	2.5653		3.1348	1.7850	3.1122	3.7798
H15	3.0719	2.2039	3.5023	2.8780	3.8946	3.7787	1.1040	2.7903	2.2949	3.1536	3.8061	1.7924	1.7850	3.1348		2.5886	4.3662	3.7975
H16	3.0719	2.2039	3.5023	2.8780	3.8946	3.7787	2.7903	1.1040	3.1536	2.2949	1.7924	3.8061	3.1348	1.7850	2.5886		3.7975	4.3662
H17	2.8645	2.1979	1.1045	4.4939	5.1717	1.7933	3.4977	2.7720	5.0213	4.6874	2.5608	3.7906	3.7798	3.1122	4.3662	3.7975		1.7935
H18	2.8645	2.1979	1.1045	4.4939	5.1717	1.7933	2.7720	3.4977	4.6874	5.0213	3.7906	2.5608	3.1122	3.7798	3.7975	4.3662	1.7935

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	104.390	S1	C2	C7	111.282
S1	C2	C8	111.282	S1	C4	H5	105.536
S1	C4	H9	112.009	S1	C4	H10	112.009
C2	S1	C4	102.884	C2	C3	H6	109.454
C2	C3	H17	110.928	C2	C3	H18	110.928
C2	C7	H12	110.666	C2	C7	H13	109.600
C2	C7	H15	111.545	C2	C8	H11	110.666
C2	C8	H14	109.600	C2	C8	H16	111.545
C3	C2	C7	109.647	C3	C2	C8	109.647
H5	C4	H9	108.474	H5	C4	H10	108.474
H6	C3	H17	108.447	H6	C3	H18	108.447
C7	C2	C8	110.420	H9	C4	H10	110.121
H11	C8	H14	108.729	H11	C8	H16	108.548
H12	C7	H13	108.729	H12	C7	H15	108.548
H13	C7	H15	107.662	H14	C8	H16	107.662
H17	C3	H18	108.565

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-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/CEP-31G*

States and conformations

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