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	hartrees
Energy at 0K	-555.727017
Energy at 298.15K	-555.737843
HF Energy	-554.873209
Nuclear repulsion energy	244.388148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3128	3033
2	A'	3118	3024
3	A'	3105	3011
4	A'	3035	2943
5	A'	3027	2935
6	A'	2737	2654
7	A'	1520	1474
8	A'	1511	1465
9	A'	1494	1448
10	A'	1441	1397
11	A'	1412	1369
12	A'	1276	1237
13	A'	1220	1183
14	A'	1071	1038
15	A'	960	931
16	A'	901	874
17	A'	849	823
18	A'	606	587
19	A'	394	383
20	A'	371	360
21	A'	310	301
22	A'	292	284
23	A"	3126	3031
24	A"	3121	3026
25	A"	3100	3006
26	A"	3023	2931
27	A"	1512	1466
28	A"	1489	1444
29	A"	1486	1441
30	A"	1413	1370
31	A"	1262	1224
32	A"	1058	1026
33	A"	973	944
34	A"	950	921
35	A"	402	390
36	A"	308	299
37	A"	290	282
38	A"	244	236
39	A"	181	176

Atom	x (Å)	y (Å)	z (Å)
C1	0.343	-0.005	0.000
S2	-1.501	0.086	0.000
C3	0.833	1.451	0.000
C4	0.833	-0.730	1.261
C5	0.833	-0.730	-1.261
H6	-1.702	-1.241	0.000
H7	1.931	1.463	0.000
H8	0.480	1.985	-0.891
H9	0.480	1.985	0.891
H10	1.933	-0.752	1.273
H11	1.933	-0.752	-1.273
H12	0.479	-0.221	2.165
H13	0.469	-1.766	1.284
H14	0.479	-0.221	-2.165
H15	0.469	-1.766	-1.284

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8461	1.5361	1.5344	1.5344	2.3892	2.1628	2.1847	2.1847	2.1695	2.1695	2.1796	2.1828	2.1796	2.1828
S2	1.8461		2.7037	2.7751	2.7751	1.3415	3.6979	2.8851	2.8851	3.7568	3.7568	2.9494	2.9926	2.9494	2.9926
C3	1.5361	2.7037		2.5188	2.5188	3.6972	1.0979	1.0976	1.0976	2.7719	2.7719	2.7576	3.4824	2.7576	3.4824
C4	1.5344	2.7751	2.5188		2.5213	2.8767	2.7578	3.4822	2.7624	1.1002	2.7625	1.0964	1.0981	3.4811	2.7718
C5	1.5344	2.7751	2.5188	2.5213		2.8767	2.7578	2.7624	3.4822	2.7625	1.1002	3.4811	2.7718	1.0964	1.0981
H6	2.3892	1.3415	3.6972	2.8767	2.8767		4.5287	3.9947	3.9947	3.8821	3.8821	3.2376	2.5761	3.2376	2.5761
H7	2.1628	3.6979	1.0979	2.7578	2.7578	4.5287		1.7811	1.7811	2.5554	2.5554	3.1032	3.7702	3.1032	3.7702
H8	2.1847	2.8851	1.0976	3.4822	2.7624	3.9947	1.7811		1.7828	3.7799	3.1222	3.7687	4.3358	2.5465	3.7709
H9	2.1847	2.8851	1.0976	2.7624	3.4822	3.9947	1.7811	1.7828		3.1222	3.7799	2.5465	3.7709	3.7687	4.3358
H10	2.1695	3.7568	2.7719	1.1002	2.7625	3.8821	2.5554	3.7799	3.1222		2.5466	1.7863	1.7808	3.7705	3.1166
H11	2.1695	3.7568	2.7719	2.7625	1.1002	3.8821	2.5554	3.1222	3.7799	2.5466		3.7705	3.1166	1.7863	1.7808
H12	2.1796	2.9494	2.7576	1.0964	3.4811	3.2376	3.1032	3.7687	2.5465	1.7863	3.7705		1.7782	4.3294	3.7794
H13	2.1828	2.9926	3.4824	1.0981	2.7718	2.5761	3.7702	4.3358	3.7709	1.7808	3.1166	1.7782		3.7794	2.5690
H14	2.1796	2.9494	2.7576	3.4811	1.0964	3.2376	3.1032	2.5465	3.7687	3.7705	1.7863	4.3294	3.7794		1.7782
H15	2.1828	2.9926	3.4824	2.7718	1.0981	2.5761	3.7702	3.7709	4.3358	3.1166	1.7808	3.7794	2.5690	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.798	C1	C3	H7	109.264
C1	C3	H8	111.010	C1	C3	H9	111.010
C1	C4	H10	109.764	C1	C4	H12	110.786
C1	C4	H13	110.939	C1	C5	H11	109.764
C1	C5	H14	110.786	C1	C5	H15	110.939
S2	C1	C3	105.779	S2	C1	C4	110.006
S2	C1	C5	110.006	C3	C1	C4	110.233
C3	C1	C5	110.233	C4	C1	C5	110.484
H7	C3	H8	108.434	H7	C3	H9	108.434
H8	C3	H9	108.615	H10	C4	H12	108.826
H10	C4	H13	108.206	H11	C5	H14	108.826
H11	C5	H15	108.206	H12	C4	H13	108.247
H14	C5	H15	108.247

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

using model chemistry: MP4/6-311G**

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: MP4/6-311G**

States and conformations

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