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	hartrees
Energy at 0K	-556.462417
Energy at 298.15K	-556.473198
HF Energy	-556.140022
Nuclear repulsion energy	245.208640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	2997	24.28
2	A'	3119	2981	28.85
3	A'	3109	2972	37.15
4	A'	3054	2919	23.86
5	A'	3045	2911	34.17
6	A'	2705	2585	5.66
7	A'	1529	1461	7.00
8	A'	1515	1448	9.60
9	A'	1502	1436	0.18
10	A'	1439	1375	0.88
11	A'	1410	1348	10.03
12	A'	1266	1210	0.60
13	A'	1207	1153	37.45
14	A'	1066	1019	1.41
15	A'	951	909	0.42
16	A'	878	839	2.87
17	A'	832	795	1.51
18	A'	592	566	4.17
19	A'	391	374	0.85
20	A'	365	349	0.20
21	A'	298	285	0.27
22	A'	282	270	0.56
23	A"	3134	2995	25.26
24	A"	3128	2990	5.58
25	A"	3104	2967	1.08
26	A"	3041	2907	17.04
27	A"	1516	1449	8.30
28	A"	1498	1432	0.15
29	A"	1491	1425	0.00
30	A"	1411	1349	10.38
31	A"	1253	1198	3.07
32	A"	1056	1010	0.11
33	A"	975	932	0.01
34	A"	944	902	0.07
35	A"	399	381	0.37
36	A"	302	289	1.88
37	A"	281	268	0.02
38	A"	247	236	4.95
39	A"	199	190	8.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.349	-0.010	0.000
S2	-1.500	0.094	0.000
C3	0.832	1.439	0.000
C4	0.832	-0.731	1.254
C5	0.832	-0.731	-1.254
H6	-1.732	-1.227	0.000
H7	1.922	1.458	0.000
H8	0.483	1.970	-0.883
H9	0.483	1.970	0.883
H10	1.923	-0.756	1.271
H11	1.923	-0.756	-1.271
H12	0.484	-0.227	2.152
H13	0.473	-1.758	1.280
H14	0.484	-0.227	-2.152
H15	0.473	-1.758	-1.280

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8518	1.5273	1.5253	1.5253	2.4105	2.1513	2.1721	2.1721	2.1561	2.1561	2.1672	2.1698	2.1672	2.1698
S2	1.8518		2.6918	2.7736	2.7736	1.3412	3.6831	2.8684	2.8684	3.7488	3.7488	2.9442	2.9932	2.9442	2.9932
C3	1.5273	2.6918		2.5060	2.5060	3.6986	1.0896	1.0882	1.0882	2.7606	2.7606	2.7434	3.4620	2.7434	3.4620
C4	1.5253	2.7736	2.5060		2.5090	2.8974	2.7479	3.4619	2.7485	1.0911	2.7512	1.0870	1.0886	3.4614	2.7581
C5	1.5253	2.7736	2.5060	2.5090		2.8974	2.7479	2.7485	3.4619	2.7512	1.0911	3.4614	2.7581	1.0870	1.0886
H6	2.4105	1.3412	3.6986	2.8974	2.8974		4.5339	3.9878	3.9878	3.8983	3.8983	3.2467	2.6040	3.2467	2.6040
H7	2.1513	3.6831	1.0896	2.7479	2.7479	4.5339		1.7643	1.7643	2.5526	2.5526	3.0883	3.7522	3.0883	3.7522
H8	2.1721	2.8684	1.0882	3.4619	2.7485	3.9878	1.7643		1.7659	3.7609	3.1072	3.7465	4.3098	2.5368	3.7489
H9	2.1721	2.8684	1.0882	2.7485	3.4619	3.9878	1.7643	1.7659		3.1072	3.7609	2.5368	3.7489	3.7465	4.3098
H10	2.1561	3.7488	2.7606	1.0911	2.7512	3.8983	2.5526	3.7609	3.1072		2.5423	1.7686	1.7629	3.7511	3.1009
H11	2.1561	3.7488	2.7606	2.7512	1.0911	3.8983	2.5526	3.1072	3.7609	2.5423		3.7511	3.1009	1.7686	1.7629
H12	2.1672	2.9442	2.7434	1.0870	3.4614	3.2467	3.0883	3.7465	2.5368	1.7686	3.7511		1.7624	4.3043	3.7582
H13	2.1698	2.9932	3.4620	1.0886	2.7581	2.6040	3.7522	4.3098	3.7489	1.7629	3.1009	1.7624		3.7582	2.5597
H14	2.1672	2.9442	2.7434	3.4614	1.0870	3.2467	3.0883	2.5368	3.7465	3.7511	1.7686	4.3043	3.7582		1.7624
H15	2.1698	2.9932	3.4620	2.7581	1.0886	2.6040	3.7522	3.7489	4.3098	3.1009	1.7629	3.7582	2.5597	1.7624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.739	C1	C3	H7	109.456
C1	C3	H8	111.192	C1	C3	H9	111.192
C1	C4	H10	109.879	C1	C4	H12	111.005
C1	C4	H13	111.118	C1	C5	H11	109.879
C1	C5	H14	111.005	C1	C5	H15	111.118
S2	C1	C3	105.212	S2	C1	C4	110.055
S2	C1	C5	110.055	C3	C1	C4	110.362
C3	C1	C5	110.362	C4	C1	C5	110.664
H7	C3	H8	108.219	H7	C3	H9	108.219
H8	C3	H9	108.468	H10	C4	H12	108.581
H10	C4	H13	107.954	H11	C5	H14	108.581
H11	C5	H15	107.954	H12	C4	H13	108.209
H14	C5	H15	108.209

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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: B2PLYP=FULL/cc-pVTZ

States and conformations

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