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	hartrees
Energy at 0K	-555.676579
Energy at 298.15K	-555.687372
HF Energy	-554.838559
Nuclear repulsion energy	243.111547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3143	3028
2	A'	3129	3013
3	A'	3118	3004
4	A'	3043	2931
5	A'	3036	2924
6	A'	2710	2610
7	A'	1502	1447
8	A'	1489	1434
9	A'	1475	1421
10	A'	1420	1367
11	A'	1393	1342
12	A'	1270	1223
13	A'	1202	1157
14	A'	1054	1015
15	A'	951	916
16	A'	878	846
17	A'	844	813
18	A'	594	573
19	A'	392	377
20	A'	367	353
21	A'	304	293
22	A'	286	276
23	A"	3142	3026
24	A"	3136	3021
25	A"	3114	2999
26	A"	3033	2921
27	A"	1490	1436
28	A"	1472	1417
29	A"	1466	1412
30	A"	1394	1343
31	A"	1256	1210
32	A"	1044	1006
33	A"	956	921
34	A"	943	908
35	A"	398	383
36	A"	303	292
37	A"	286	276
38	A"	254	245
39	A"	200	193

Atom	x (Å)	y (Å)	z (Å)
C1	0.349	-0.007	0.000
S2	-1.512	0.089	0.000
C3	0.838	1.452	0.000
C4	0.838	-0.732	1.263
C5	0.838	-0.732	-1.263
H6	-1.716	-1.250	0.000
H7	1.945	1.471	0.000
H8	0.483	1.991	-0.897
H9	0.483	1.991	0.897
H10	1.946	-0.757	1.280
H11	1.946	-0.757	-1.280
H12	0.483	-0.220	2.175
H13	0.474	-1.776	1.288
H14	0.483	-0.220	-2.175
H15	0.474	-1.776	-1.288

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8629	1.5391	1.5371	1.5371	2.4099	2.1749	2.1942	2.1942	2.1800	2.1800	2.1896	2.1924	2.1896	2.1924
S2	1.8629		2.7171	2.7917	2.7917	1.3541	3.7227	2.8985	2.8985	3.7829	3.7829	2.9676	3.0132	2.9676	3.0132
C3	1.5391	2.7171		2.5239	2.5239	3.7183	1.1067	1.1054	1.1054	2.7832	2.7832	2.7668	3.4953	2.7668	3.4953
C4	1.5371	2.7917	2.5239		2.5268	2.8961	2.7703	3.4948	2.7712	1.1082	2.7740	1.1043	1.1060	3.4944	2.7809
C5	1.5371	2.7917	2.5239	2.5268		2.8961	2.7703	2.7712	3.4948	2.7740	1.1082	3.4944	2.7809	1.1043	1.1060
H6	2.4099	1.3541	3.7183	2.8961	2.8961		4.5609	4.0177	4.0177	3.9102	3.9102	3.2598	2.5941	3.2598	2.5941
H7	2.1749	3.7227	1.1067	2.7703	2.7703	4.5609		1.7929	1.7929	2.5691	2.5691	3.1188	3.7904	3.1188	3.7904
H8	2.1942	2.8985	1.1054	3.4948	2.7712	4.0177	1.7929		1.7942	3.7992	3.1372	3.7854	4.3555	2.5543	3.7878
H9	2.1942	2.8985	1.1054	2.7712	3.4948	4.0177	1.7929	1.7942		3.1372	3.7992	2.5543	3.7878	3.7854	4.3555
H10	2.1800	3.7829	2.7832	1.1082	2.7740	3.9102	2.5691	3.7992	3.1372		2.5593	1.7972	1.7910	3.7898	3.1307
H11	2.1800	3.7829	2.7832	2.7740	1.1082	3.9102	2.5691	3.1372	3.7992	2.5593		3.7898	3.1307	1.7972	1.7910
H12	2.1896	2.9676	2.7668	1.1043	3.4944	3.2598	3.1188	3.7854	2.5543	1.7972	3.7898		1.7909	4.3501	3.7967
H13	2.1924	3.0132	3.4953	1.1060	2.7809	2.5941	3.7904	4.3555	3.7878	1.7910	3.1307	1.7909		3.7967	2.5765
H14	2.1896	2.9676	2.7668	3.4944	1.1043	3.2598	3.1188	2.5543	3.7854	3.7898	1.7972	4.3501	3.7967		1.7909
H15	2.1924	3.0132	3.4953	2.7809	1.1060	2.5941	3.7904	3.7878	4.3555	3.1307	1.7910	3.7967	2.5765	1.7909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.728	C1	C3	H7	109.496
C1	C3	H8	111.081	C1	C3	H9	111.081
C1	C4	H10	109.933	C1	C4	H12	110.924
C1	C4	H13	111.041	C1	C5	H11	109.933
C1	C5	H14	110.924	C1	C5	H15	111.041
S2	C1	C3	105.616	S2	C1	C4	110.017
S2	C1	C5	110.017	C3	C1	C4	110.263
C3	C1	C5	110.263	C4	C1	C5	110.556
H7	C3	H8	108.295	H7	C3	H9	108.295
H8	C3	H9	108.506	H10	C4	H12	108.638
H10	C4	H13	107.970	H11	C5	H14	108.638
H11	C5	H15	107.970	H12	C4	H13	108.244
H14	C5	H15	108.244

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

using model chemistry: CCSD(T)=FULL/cc-pVDZ

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: CCSD(T)=FULL/cc-pVDZ

States and conformations

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