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	hartrees
Energy at 0K	-555.926331
Energy at 298.15K	-555.937172
HF Energy	-554.873282
Nuclear repulsion energy	244.623417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3134	3013
2	A'	3124	3004
3	A'	3111	2991
4	A'	3041	2924
5	A'	3033	2916
6	A'	2739	2633
7	A'	1519	1461
8	A'	1510	1452
9	A'	1493	1435
10	A'	1441	1385
11	A'	1412	1358
12	A'	1278	1229
13	A'	1221	1174
14	A'	1071	1030
15	A'	962	925
16	A'	902	868
17	A'	851	819
18	A'	607	583
19	A'	396	380
20	A'	372	358
21	A'	311	299
22	A'	293	282
23	A"	3132	3011
24	A"	3127	3006
25	A"	3106	2986
26	A"	3029	2912
27	A"	1511	1453
28	A"	1488	1431
29	A"	1485	1428
30	A"	1413	1359
31	A"	1264	1216
32	A"	1059	1018
33	A"	974	936
34	A"	952	915
35	A"	403	388
36	A"	309	297
37	A"	292	281
38	A"	245	236
39	A"	183	176

Atom	x (Å)	y (Å)	z (Å)
C1	0.343	-0.005	0.000
S2	-1.499	0.086	0.000
C3	0.832	1.449	0.000
C4	0.832	-0.729	1.259
C5	0.832	-0.729	-1.259
H6	-1.700	-1.240	0.000
H7	1.930	1.462	0.000
H8	0.479	1.983	-0.891
H9	0.479	1.983	0.891
H10	1.932	-0.751	1.272
H11	1.932	-0.751	-1.272
H12	0.478	-0.220	2.163
H13	0.469	-1.764	1.283
H14	0.478	-0.220	-2.163
H15	0.469	-1.764	-1.283

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8446	1.5340	1.5324	1.5324	2.3876	2.1611	2.1829	2.1829	2.1676	2.1676	2.1777	2.1809	2.1777	2.1809
S2	1.8446		2.7008	2.7723	2.7723	1.3411	3.6950	2.8824	2.8824	3.7538	3.7538	2.9467	2.9903	2.9467	2.9903
C3	1.5340	2.7008		2.5153	2.5153	3.6939	1.0976	1.0972	1.0972	2.7687	2.7687	2.7546	3.4787	2.7546	3.4787
C4	1.5324	2.7723	2.5153		2.5179	2.8742	2.7548	3.4786	2.7593	1.0998	2.7596	1.0960	1.0977	3.4775	2.7688
C5	1.5324	2.7723	2.5153	2.5179		2.8742	2.7548	2.7593	3.4786	2.7596	1.0998	3.4775	2.7688	1.0960	1.0977
H6	2.3876	1.3411	3.6939	2.8742	2.8742		4.5254	3.9917	3.9917	3.8794	3.8794	3.2351	2.5740	3.2351	2.5740
H7	2.1611	3.6950	1.0976	2.7548	2.7548	4.5254		1.7802	1.7802	2.5524	2.5524	3.1006	3.7669	3.1006	3.7669
H8	2.1829	2.8824	1.0972	3.4786	2.7593	3.9917	1.7802		1.7818	3.7766	3.1191	3.7655	4.3322	2.5438	3.7677
H9	2.1829	2.8824	1.0972	2.7593	3.4786	3.9917	1.7802	1.7818		3.1191	3.7766	2.5438	3.7677	3.7655	4.3322
H10	2.1676	3.7538	2.7687	1.0998	2.7596	3.8794	2.5524	3.7766	3.1191		2.5442	1.7854	1.7798	3.7674	3.1139
H11	2.1676	3.7538	2.7687	2.7596	1.0998	3.8794	2.5524	3.1191	3.7766	2.5442		3.7674	3.1139	1.7854	1.7798
H12	2.1777	2.9467	2.7546	1.0960	3.4775	3.2351	3.1006	3.7655	2.5438	1.7854	3.7674		1.7773	4.3258	3.7762
H13	2.1809	2.9903	3.4787	1.0977	2.7688	2.5740	3.7669	4.3322	3.7677	1.7798	3.1139	1.7773		3.7762	2.5662
H14	2.1777	2.9467	2.7546	3.4775	1.0960	3.2351	3.1006	2.5438	3.7655	3.7674	1.7854	4.3258	3.7762		1.7773
H15	2.1809	2.9903	3.4787	2.7688	1.0977	2.5740	3.7669	3.7677	4.3322	3.1139	1.7798	3.7762	2.5662	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.792	C1	C3	H7	109.289
C1	C3	H8	111.031	C1	C3	H9	111.031
C1	C4	H10	109.787	C1	C4	H12	110.806
C1	C4	H13	110.960	C1	C5	H11	109.787
C1	C5	H14	110.806	C1	C5	H15	110.960
S2	C1	C3	105.774	S2	C1	C4	110.013
S2	C1	C5	110.013	C3	C1	C4	110.227
C3	C1	C5	110.227	C4	C1	C5	110.487
H7	C3	H8	108.412	H7	C3	H9	108.412
H8	C3	H9	108.590	H10	C4	H12	108.803
H10	C4	H13	108.183	H11	C5	H14	108.803
H11	C5	H15	108.183	H12	C4	H13	108.227
H14	C5	H15	108.227

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

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

States and conformations

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