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	hartrees
Energy at 0K	-555.610376
Energy at 298.15K	-555.621278
HF Energy	-554.825782
Nuclear repulsion energy	244.981075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	2994	27.54
2	A'	3202	2980	31.85
3	A'	3193	2971	44.35
4	A'	3122	2905	24.35
5	A'	3114	2898	35.93
6	A'	2789	2595	14.12
7	A'	1561	1453	9.22
8	A'	1551	1443	9.90
9	A'	1535	1429	0.31
10	A'	1486	1382	0.98
11	A'	1458	1357	9.07
12	A'	1309	1218	0.07
13	A'	1252	1165	32.18
14	A'	1098	1022	2.08
15	A'	982	913	0.39
16	A'	917	853	6.05
17	A'	866	806	1.44
18	A'	620	577	4.13
19	A'	406	378	1.60
20	A'	381	354	0.03
21	A'	307	286	0.56
22	A'	292	272	0.47
23	A"	3216	2992	26.73
24	A"	3211	2988	5.66
25	A"	3188	2966	0.64
26	A"	3111	2894	20.81
27	A"	1551	1443	8.64
28	A"	1531	1425	0.05
29	A"	1527	1421	0.02
30	A"	1457	1356	10.42
31	A"	1294	1204	1.26
32	A"	1085	1009	0.12
33	A"	999	930	0.02
34	A"	973	906	0.04
35	A"	413	384	0.72
36	A"	314	292	1.94
37	A"	283	263	0.00
38	A"	247	230	4.60
39	A"	192	178	11.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.342	-0.005	0.000
S2	-1.502	0.085	0.000
C3	0.834	1.446	0.000
C4	0.834	-0.728	1.256
C5	0.834	-0.728	-1.256
H6	-1.707	-1.234	0.000
H7	1.925	1.460	0.000
H8	0.486	1.979	-0.885
H9	0.486	1.979	0.885
H10	1.926	-0.745	1.267
H11	1.926	-0.745	-1.267
H12	0.484	-0.226	2.156
H13	0.480	-1.759	1.279
H14	0.484	-0.226	-2.156
H15	0.480	-1.759	-1.279

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8462	1.5319	1.5303	1.5303	2.3895	2.1559	2.1765	2.1765	2.1590	2.1590	2.1724	2.1757	2.1724	2.1757
S2	1.8462		2.7033	2.7736	2.7736	1.3350	3.6919	2.8847	2.8847	3.7474	3.7474	2.9482	2.9943	2.9482	2.9943
C3	1.5319	2.7033		2.5109	2.5109	3.6930	1.0910	1.0897	1.0897	2.7569	2.7569	2.7510	3.4693	2.7510	3.4693
C4	1.5303	2.7736	2.5109		2.5115	2.8787	2.7481	3.4684	2.7539	1.0923	2.7489	1.0887	1.0903	3.4665	2.7593
C5	1.5303	2.7736	2.5109	2.5115		2.8787	2.7481	2.7539	3.4684	2.7489	1.0923	3.4665	2.7593	1.0887	1.0903
H6	2.3895	1.3350	3.6930	2.8787	2.8787		4.5213	3.9892	3.9892	3.8780	3.8780	3.2354	2.5874	3.2354	2.5874
H7	2.1559	3.6919	1.0910	2.7481	2.7481	4.5213		1.7669	1.7669	2.5429	2.5429	3.0927	3.7526	3.0927	3.7526
H8	2.1765	2.8847	1.0897	3.4684	2.7539	3.9892	1.7669		1.7701	3.7580	3.1045	3.7563	4.3191	2.5448	3.7585
H9	2.1765	2.8847	1.0897	2.7539	3.4684	3.9892	1.7669	1.7701		3.1045	3.7580	2.5448	3.7585	3.7563	4.3191
H10	2.1590	3.7474	2.7569	1.0923	2.7489	3.8780	2.5429	3.7580	3.1045		2.5337	1.7716	1.7657	3.7505	3.0983
H11	2.1590	3.7474	2.7569	2.7489	1.0923	3.8780	2.5429	3.1045	3.7580	2.5337		3.7505	3.0983	1.7716	1.7657
H12	2.1724	2.9482	2.7510	1.0887	3.4665	3.2354	3.0927	3.7563	2.5448	1.7716	3.7505		1.7666	4.3127	3.7621
H13	2.1757	2.9943	3.4693	1.0903	2.7593	2.5874	3.7526	4.3191	3.7585	1.7657	3.0983	1.7666		3.7621	2.5582
H14	2.1724	2.9482	2.7510	3.4665	1.0887	3.2354	3.0927	2.5448	3.7563	3.7505	1.7716	4.3127	3.7621		1.7666
H15	2.1757	2.9943	3.4693	2.7593	1.0903	2.5874	3.7526	3.7585	4.3191	3.0983	1.7657	3.7621	2.5582	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.042	C1	C3	H7	109.411
C1	C3	H8	111.120	C1	C3	H9	111.120
C1	C4	H10	109.693	C1	C4	H12	110.963
C1	C4	H13	111.132	C1	C5	H11	109.693
C1	C5	H14	110.963	C1	C5	H15	111.132
S2	C1	C3	105.933	S2	C1	C4	110.107
S2	C1	C5	110.107	C3	C1	C4	110.160
C3	C1	C5	110.160	C4	C1	C5	110.289
H7	C3	H8	108.239	H7	C3	H9	108.239
H8	C3	H9	108.622	H10	C4	H12	108.642
H10	C4	H13	107.993	H11	C5	H14	108.642
H11	C5	H15	107.993	H12	C4	H13	108.332
H14	C5	H15	108.332

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)

using model chemistry: MP3/6-31+G**

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 C(CH3)3SH (2-Propanethiol, 2-methyl-)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)