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	hartrees
Energy at 0K	-552.657983
Energy at 298.15K	-552.668947
HF Energy	-552.098894
Nuclear repulsion energy	242.749000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	2981	22.87
2	A'	3104	2969	23.40
3	A'	3094	2959	33.29
4	A'	3036	2904	13.50
5	A'	3029	2897	22.48
6	A'	2717	2598	15.85
7	A'	1590	1521	10.02
8	A'	1579	1510	10.79
9	A'	1568	1500	0.38
10	A'	1495	1430	1.74
11	A'	1470	1406	14.46
12	A'	1286	1230	0.61
13	A'	1260	1205	33.68
14	A'	1109	1061	1.67
15	A'	971	929	4.38
16	A'	907	868	2.65
17	A'	822	787	1.23
18	A'	596	570	2.96
19	A'	404	387	0.94
20	A'	376	359	0.18
21	A'	309	296	0.45
22	A'	293	280	0.74
23	A"	3114	2979	23.73
24	A"	3109	2973	3.94
25	A"	3089	2954	0.52
26	A"	3026	2894	12.01
27	A"	1580	1511	8.88
28	A"	1566	1498	0.41
29	A"	1560	1492	0.03
30	A"	1471	1407	11.73
31	A"	1273	1217	4.04
32	A"	1094	1046	0.01
33	A"	1025	980	0.02
34	A"	950	909	0.64
35	A"	410	392	0.37
36	A"	315	301	1.93
37	A"	290	278	0.01
38	A"	271	259	7.59
39	A"	234	224	13.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.340	-0.006	0.000
S2	-1.512	0.084	0.000
C3	0.842	1.465	0.000
C4	0.842	-0.735	1.272
C5	0.842	-0.735	-1.272
H6	-1.717	-1.246	0.000
H7	1.941	1.468	0.000
H8	0.485	1.994	-0.895
H9	0.485	1.994	0.895
H10	1.943	-0.747	1.278
H11	1.943	-0.747	-1.278
H12	0.483	-0.221	2.174
H13	0.481	-1.774	1.291
H14	0.483	-0.221	-2.174
H15	0.481	-1.774	-1.291

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8544	1.5536	1.5502	1.5502	2.4020	2.1762	2.1955	2.1955	2.1797	2.1797	2.1890	2.1936	2.1890	2.1936
S2	1.8544		2.7292	2.7984	2.7984	1.3451	3.7208	2.9051	2.9051	3.7762	3.7762	2.9663	3.0147	2.9663	3.0147
C3	1.5536	2.7292		2.5413	2.5413	3.7275	1.0997	1.0989	1.0989	2.7815	2.7815	2.7741	3.5048	2.7741	3.5048
C4	1.5502	2.7984	2.5413		2.5449	2.9031	2.7715	3.5030	2.7781	1.1009	2.7779	1.0978	1.0996	3.5027	2.7891
C5	1.5502	2.7984	2.5413	2.5449		2.9031	2.7715	2.7781	3.5030	2.7779	1.1009	3.5027	2.7891	1.0978	1.0996
H6	2.4020	1.3451	3.7275	2.9031	2.9031		4.5550	4.0183	4.0183	3.9084	3.9084	3.2581	2.6031	3.2581	2.6031
H7	2.1762	3.7208	1.0997	2.7715	2.7715	4.5550		1.7882	1.7882	2.5571	2.5571	3.1152	3.7824	3.1152	3.7824
H8	2.1955	2.9051	1.0989	3.5030	2.7781	4.0183	1.7882		1.7892	3.7891	3.1279	3.7843	4.3556	2.5579	3.7884
H9	2.1955	2.9051	1.0989	2.7781	3.5030	4.0183	1.7882	1.7892		3.1279	3.7891	2.5579	3.7884	3.7843	4.3556
H10	2.1797	3.7762	2.7815	1.1009	2.7779	3.9084	2.5571	3.7891	3.1279		2.5560	1.7915	1.7863	3.7844	3.1288
H11	2.1797	3.7762	2.7815	2.7779	1.1009	3.9084	2.5571	3.1279	3.7891	2.5560		3.7844	3.1288	1.7915	1.7863
H12	2.1890	2.9663	2.7741	1.0978	3.5027	3.2581	3.1152	3.7843	2.5579	1.7915	3.7844		1.7860	4.3474	3.7965
H13	2.1936	3.0147	3.5048	1.0996	2.7891	2.6031	3.7824	4.3556	3.7884	1.7863	3.1288	1.7860		3.7965	2.5817
H14	2.1890	2.9663	2.7741	3.5027	1.0978	3.2581	3.1152	2.5579	3.7843	3.7844	1.7915	4.3474	3.7965		1.7860
H15	2.1936	3.0147	3.5048	2.7891	1.0996	2.6031	3.7824	3.7884	4.3556	3.1288	1.7863	3.7965	2.5817	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.999	C1	C3	H7	109.002
C1	C3	H8	110.553	C1	C3	H9	110.553
C1	C4	H10	109.445	C1	C4	H12	110.347
C1	C4	H13	110.603	C1	C5	H11	109.445
C1	C5	H14	110.347	C1	C5	H15	110.603
S2	C1	C3	106.081	S2	C1	C4	110.242
S2	C1	C5	110.242	C3	C1	C4	109.926
C3	C1	C5	109.926	C4	C1	C5	110.338
H7	C3	H8	108.848	H7	C3	H9	108.848
H8	C3	H9	108.998	H10	C4	H12	109.134
H10	C4	H13	108.539	H11	C5	H14	109.134
H11	C5	H15	108.539	H12	C4	H13	108.733
H14	C5	H15	108.733

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

using model chemistry: CCD/3-21G*

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: CCD/3-21G*

States and conformations

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