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	hartrees
Energy at 0K	-555.196788
Energy at 298.15K	-555.207529
HF Energy	-554.704764
Nuclear repulsion energy	239.749086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	2984	26.56
2	A'	3092	2967	32.11
3	A'	3082	2957	39.91
4	A'	3018	2895	25.34
5	A'	3010	2888	30.57
6	A'	2436	2337	53.48
7	A'	1563	1500	10.22
8	A'	1552	1489	10.54
9	A'	1542	1480	0.65
10	A'	1490	1430	1.08
11	A'	1464	1405	13.95
12	A'	1301	1248	1.09
13	A'	1248	1197	39.29
14	A'	1090	1046	1.42
15	A'	973	934	1.05
16	A'	844	810	5.95
17	A'	822	789	3.24
18	A'	568	545	6.09
19	A'	402	386	1.36
20	A'	368	353	0.37
21	A'	294	282	0.85
22	A'	278	267	0.90
23	A"	3109	2983	35.45
24	A"	3105	2979	0.53
25	A"	3077	2953	1.19
26	A"	3007	2885	15.90
27	A"	1553	1490	7.98
28	A"	1540	1478	0.98
29	A"	1533	1471	0.01
30	A"	1464	1405	11.29
31	A"	1292	1240	4.47
32	A"	1081	1037	0.00
33	A"	1013	972	0.02
34	A"	966	927	0.42
35	A"	408	391	0.50
36	A"	301	289	1.96
37	A"	273	262	0.04
38	A"	241	231	5.33
39	A"	195	187	18.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.385	-0.006	0.000
S2	-1.553	0.091	0.000
C3	0.858	1.467	0.000
C4	0.858	-0.740	1.275
C5	0.858	-0.740	-1.275
H6	-1.766	-1.279	0.000
H7	1.962	1.494	0.000
H8	0.496	1.997	-0.895
H9	0.496	1.997	0.895
H10	1.962	-0.764	1.299
H11	1.962	-0.764	-1.299
H12	0.496	-0.228	2.179
H13	0.492	-1.781	1.293
H14	0.496	-0.228	-2.179
H15	0.492	-1.781	-1.293

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9403	1.5464	1.5452	1.5452	2.5004	2.1754	2.1969	2.1969	2.1789	2.1789	2.1935	2.1987	2.1935	2.1987
S2	1.9403		2.7752	2.8506	2.8506	1.3870	3.7836	2.9378	2.9378	3.8433	3.8433	3.0077	3.0589	3.0077	3.0589
C3	1.5464	2.7752		2.5486	2.5486	3.7983	1.1040	1.1018	1.1018	2.8071	2.8071	2.7844	3.5144	2.7844	3.5144
C4	1.5452	2.8506	2.5486		2.5497	2.9668	2.7988	3.5120	2.7876	1.1051	2.8007	1.1009	1.1029	3.5108	2.7951
C5	1.5452	2.8506	2.5486	2.5497		2.9668	2.7988	2.7876	3.5120	2.8007	1.1051	3.5108	2.7951	1.1009	1.1029
H6	2.5004	1.3870	3.7983	2.9668	2.9668		4.6461	4.0811	4.0811	3.9820	3.9820	3.3123	2.6505	3.3123	2.6505
H7	2.1754	3.7836	1.1040	2.7988	2.7988	4.6461		1.7898	1.7898	2.6041	2.6041	3.1406	3.8148	3.1406	3.8148
H8	2.1969	2.9378	1.1018	3.5120	2.7876	4.0811	1.7898		1.7898	3.8192	3.1524	3.7953	4.3661	2.5696	3.7990
H9	2.1969	2.9378	1.1018	2.7876	3.5120	4.0811	1.7898	1.7898		3.1524	3.8192	2.5696	3.7990	3.7953	4.3661
H10	2.1789	3.8433	2.8071	1.1051	2.8007	3.9820	2.6041	3.8192	3.1524		2.5974	1.7928	1.7878	3.8126	3.1489
H11	2.1789	3.8433	2.8071	2.8007	1.1051	3.9820	2.6041	3.1524	3.8192	2.5974		3.8126	3.1489	1.7928	1.7878
H12	2.1935	3.0077	2.7844	1.1009	3.5108	3.3123	3.1406	3.7953	2.5696	1.7928	3.8126		1.7876	4.3589	3.8042
H13	2.1987	3.0589	3.5144	1.1029	2.7951	2.6505	3.8148	4.3661	3.7990	1.7878	3.1489	1.7876		3.8042	2.5870
H14	2.1935	3.0077	2.7844	3.5108	1.1009	3.3123	3.1406	2.5696	3.7953	3.8126	1.7928	4.3589	3.8042		1.7876
H15	2.1987	3.0589	3.5144	2.7951	1.1029	2.6505	3.8148	3.7990	4.3661	3.1489	1.7878	3.8042	2.5870	1.7876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.005	C1	C3	H7	109.190
C1	C3	H8	111.001	C1	C3	H9	111.001
C1	C4	H10	109.475	C1	C4	H12	110.866
C1	C4	H13	111.152	C1	C5	H11	109.475
C1	C5	H14	110.866	C1	C5	H15	111.152
S2	C1	C3	104.926	S2	C1	C4	109.213
S2	C1	C5	109.213	C3	C1	C4	111.046
C3	C1	C5	111.046	C4	C1	C5	111.183
H7	C3	H8	108.471	H7	C3	H9	108.471
H8	C3	H9	108.636	H10	C4	H12	108.728
H10	C4	H13	108.130	H11	C5	H14	108.728
H11	C5	H15	108.130	H12	C4	H13	108.414
H14	C5	H15	108.414

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

using model chemistry: CCD/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 C(CH3)3SH (2-Propanethiol, 2-methyl-)

using model chemistry: CCD/6-31G

States and conformations

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