CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-594.687632
Energy at 298.15K	-594.700568
HF Energy	-593.836947
Nuclear repulsion energy	325.133631

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3012	9.20
2	A	3193	2997	26.29
3	A	3177	2982	40.55
4	A	3171	2976	23.64
5	A	3120	2928	18.67
6	A	3101	2910	24.94
7	A	3095	2905	16.56
8	A	1576	1480	11.81
9	A	1563	1467	12.14
10	A	1550	1455	3.20
11	A	1544	1449	5.56
12	A	1489	1398	3.77
13	A	1463	1373	9.53
14	A	1436	1348	2.35
15	A	1304	1224	0.12
16	A	1259	1182	36.49
17	A	1090	1023	4.26
18	A	1022	959	8.71
19	A	982	921	1.04
20	A	863	810	0.20
21	A	768	721	0.31
22	A	617	579	2.68
23	A	433	406	0.03
24	A	380	357	0.37
25	A	335	314	0.03
26	A	284	267	0.00
27	A	235	221	0.46
28	A	3210	3013	9.96
29	A	3191	2995	21.83
30	A	3186	2990	6.94
31	A	3167	2973	1.50
32	A	3094	2904	14.50
33	A	1564	1468	2.51
34	A	1548	1453	2.66
35	A	1540	1445	3.09
36	A	1527	1433	6.91
37	A	1462	1372	11.13
38	A	1300	1220	2.21
39	A	1079	1013	0.05
40	A	1024	961	3.50
41	A	999	938	0.00
42	A	975	916	0.38
43	A	416	390	0.31
44	A	319	300	0.53
45	A	285	268	0.11
46	A	244	229	0.08
47	A	180	169	0.98
48	A	35	33	1.97

Unscaled Zero Point Vibrational Energy (zpe) 36299.8 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 34071.0 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 MP3/6-31G*

A	B	C
0.12530	0.07081	0.06527

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

Geometric Data calculated at MP3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.698	-1.050	0.000
C2	-0.030	0.670	0.000
C3	-1.275	1.565	0.000
C4	0.800	-2.071	0.000
H5	0.459	-3.109	0.000
H6	-0.969	2.617	0.000
C7	0.800	0.938	1.258
C8	0.800	0.938	-1.258
H9	1.408	-1.912	0.893
H10	1.408	-1.912	-0.893
H11	0.213	0.744	-2.160
H12	0.213	0.744	2.160
H13	1.121	1.986	1.270
H14	1.121	1.986	-1.270
H15	1.699	0.316	1.289
H16	1.699	0.316	-1.289
H17	-1.888	1.385	-0.888
H18	-1.888	1.385	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		1.8449	2.6780	1.8129	2.3623	3.6771	2.7886	2.7886	2.4440	2.4440	2.9514	2.9514	3.7605	3.7605	3.0453	3.0453	2.8523	2.8523
C2	1.8449		1.5328	2.8645	3.8110	2.1615	1.5307	1.5307	3.0873	3.0873	2.1747	2.1747	2.1615	2.1615	2.1861	2.1861	2.1798	2.1798
C3	2.6780	1.5328		4.1868	4.9858	1.0956	2.5058	2.5058	4.4813	4.4813	2.7482	2.7482	2.7444	2.7444	3.4738	3.4738	1.0943	1.0943
C4	1.8129	2.8645	4.1868		1.0923	5.0112	3.2616	3.2616	1.0918	1.0918	3.5963	3.5963	4.2639	4.2639	2.8584	2.8584	4.4680	4.4680
H5	2.3623	3.8110	4.9858	1.0923		5.9020	4.2518	4.2518	1.7692	1.7692	4.4239	4.4239	5.2930	5.2930	3.8642	3.8642	5.1479	5.1479
H6	3.6771	2.1615	1.0956	5.0112	5.9020		2.7441	2.7441	5.1920	5.1920	3.0938	3.0938	2.5259	2.5259	3.7519	3.7519	1.7754	1.7754
C7	2.7886	1.5307	2.5058	3.2616	4.2518	2.7441		2.5153	2.9367	3.6216	3.4729	1.0936	1.0966	2.7552	1.0941	2.7715	3.4685	2.7501
C8	2.7886	1.5307	2.5058	3.2616	4.2518	2.7441	2.5153		3.6216	2.9367	1.0936	3.4729	2.7552	1.0966	2.7715	1.0941	2.7501	3.4685
H9	2.4440	3.0873	4.4813	1.0918	1.7692	5.1920	2.9367	3.6216		1.7858	4.2187	3.1755	3.9267	4.4671	2.2816	3.1319	4.9905	4.6619
H10	2.4440	3.0873	4.4813	1.0918	1.7692	5.1920	3.6216	2.9367	1.7858		3.1755	4.2187	4.4671	3.9267	3.1319	2.2816	4.6619	4.9905
H11	2.9514	2.1747	2.7482	3.5963	4.4239	3.0938	3.4729	1.0936	4.2187	3.1755		4.3195	3.7593	1.7779	3.7796	1.7751	2.5385	3.7572
H12	2.9514	2.1747	2.7482	3.5963	4.4239	3.0938	1.0936	3.4729	3.1755	4.2187	4.3195		1.7779	3.7593	1.7751	3.7796	3.7572	2.5385
H13	3.7605	2.1615	2.7444	4.2639	5.2930	2.5259	1.0966	2.7552	3.9267	4.4671	3.7593	1.7779		2.5400	1.7675	3.1099	3.7520	3.0929
H14	3.7605	2.1615	2.7444	4.2639	5.2930	2.5259	2.7552	1.0966	4.4671	3.9267	1.7779	3.7593	2.5400		3.1099	1.7675	3.0929	3.7520
H15	3.0453	2.1861	3.4738	2.8584	3.8642	3.7519	1.0941	2.7715	2.2816	3.1319	3.7796	1.7751	1.7675	3.1099		2.5778	4.3306	3.7651
H16	3.0453	2.1861	3.4738	2.8584	3.8642	3.7519	2.7715	1.0941	3.1319	2.2816	1.7751	3.7796	3.1099	1.7675	2.5778		3.7651	4.3306
H17	2.8523	2.1798	1.0943	4.4680	5.1479	1.7754	3.4685	2.7501	4.9905	4.6619	2.5385	3.7572	3.7520	3.0929	4.3306	3.7651		1.7762
H18	2.8523	2.1798	1.0943	4.4680	5.1479	1.7754	2.7501	3.4685	4.6619	4.9905	3.7572	2.5385	3.0929	3.7520	3.7651	4.3306	1.7762

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	104.525	S1	C2	C7	111.063
S1	C2	C8	111.063	S1	C4	H5	106.135
S1	C4	H9	112.177	S1	C4	H10	112.177
C2	S1	C4	103.089	C2	C3	H6	109.518
C2	C3	H17	111.044	C2	C3	H18	111.044
C2	C7	H12	110.825	C2	C7	H13	109.612
C2	C7	H15	111.715	C2	C8	H11	110.825
C2	C8	H14	109.612	C2	C8	H16	111.715
C3	C2	C7	109.765	C3	C2	C8	109.765
H5	C4	H9	108.199	H5	C4	H10	108.199
H6	C3	H17	108.330	H6	C3	H18	108.330
C7	C2	C8	110.497	H9	C4	H10	109.740
H11	C8	H14	108.539	H11	C8	H16	108.463
H12	C7	H13	108.539	H12	C7	H15	108.463
H13	C7	H15	107.578	H14	C8	H16	107.578
H17	C3	H18	108.492

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H12S (Propane, 2-methyl-2-(methylthio)-)

using model chemistry: MP3/6-31G*

States and conformations

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