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	hartrees
Energy at 0K	-37.988315
Energy at 298.15K	-37.998953
HF Energy	-37.602723
Nuclear repulsion energy	106.353605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3037	54.62
2	A'	3132	3026	63.05
3	A'	3120	3015	66.64
4	A'	3025	2923	36.10
5	A'	3019	2918	54.19
6	A'	2513	2428	51.96
7	A'	1533	1482	12.31
8	A'	1523	1472	10.10
9	A'	1512	1461	1.38
10	A'	1468	1419	1.40
11	A'	1441	1393	14.27
12	A'	1283	1240	2.62
13	A'	1233	1191	54.41
14	A'	1084	1047	2.36
15	A'	963	931	1.37
16	A'	854	825	7.87
17	A'	821	793	3.25
18	A'	565	546	6.63
19	A'	387	374	1.82
20	A'	361	349	0.18
21	A'	292	282	0.37
22	A'	279	269	1.45
23	A"	3142	3036	68.41
24	A"	3136	3030	0.37
25	A"	3115	3010	0.52
26	A"	3017	2915	34.85
27	A"	1525	1474	7.35
28	A"	1508	1457	0.92
29	A"	1504	1453	0.09
30	A"	1441	1392	9.92
31	A"	1274	1231	7.62
32	A"	1074	1038	0.04
33	A"	989	955	0.03
34	A"	955	923	0.47
35	A"	395	381	0.39
36	A"	294	284	2.30
37	A"	274	265	0.30
38	A"	235	227	4.88
39	A"	181	174	18.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.375	-0.006	0.000
S2	-1.561	0.093	0.000
C3	0.865	1.484	0.000
C4	0.865	-0.751	1.291
C5	0.865	-0.751	-1.291
H6	-1.775	-1.278	0.000
H7	1.977	1.503	0.000
H8	0.501	2.020	-0.902
H9	0.501	2.020	0.902
H10	1.978	-0.769	1.310
H11	1.978	-0.769	-1.310
H12	0.498	-0.236	2.203
H13	0.497	-1.800	1.309
H14	0.498	-0.236	-2.203
H15	0.497	-1.800	-1.309

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9381	1.5685	1.5685	1.5685	2.4979	2.2011	2.2215	2.2215	2.2065	2.2065	2.2182	2.2242	2.2182	2.2242
S2	1.9381		2.7960	2.8743	2.8743	1.3877	3.8085	2.9629	2.9629	3.8709	3.8709	3.0333	3.0876	3.0333	3.0876
C3	1.5685	2.7960		2.5805	2.5805	3.8206	1.1125	1.1106	1.1106	2.8340	2.8340	2.8186	3.5543	2.8186	3.5543
C4	1.5685	2.8743	2.5805		2.5814	2.9855	2.8251	3.5521	2.8214	1.1137	2.8286	1.1096	1.1120	3.5502	2.8277
C5	1.5685	2.8743	2.5805	2.5814		2.9855	2.8251	2.8214	3.5521	2.8286	1.1137	3.5502	2.8277	1.1096	1.1120
H6	2.4979	1.3877	3.8206	2.9855	2.9855		4.6704	4.1075	4.1075	4.0076	4.0076	3.3326	2.6740	3.3326	2.6740
H7	2.2011	3.8085	1.1125	2.8251	2.8251	4.6704		1.8055	1.8055	2.6226	2.6226	3.1723	3.8488	3.1723	3.8488
H8	2.2215	2.9629	1.1106	3.5521	2.8214	4.1075	1.8055		1.8040	3.8541	3.1826	3.8380	4.4139	2.6042	3.8417
H9	2.2215	2.9629	1.1106	2.8214	3.5521	4.1075	1.8055	1.8040		3.1826	3.8541	2.6042	3.8417	3.8380	4.4139
H10	2.2065	3.8709	2.8340	1.1137	2.8286	4.0076	2.6226	3.8541	3.1826		2.6191	1.8091	1.8043	3.8486	3.1802
H11	2.2065	3.8709	2.8340	2.8286	1.1137	4.0076	2.6226	3.1826	3.8541	2.6191		3.8486	3.1802	1.8091	1.8043
H12	2.2182	3.0333	2.8186	1.1096	3.5502	3.3326	3.1723	3.8380	2.6042	1.8091	3.8486		1.8013	4.4056	3.8446
H13	2.2242	3.0876	3.5543	1.1120	2.8277	2.6740	3.8488	4.4139	3.8417	1.8043	3.1802	1.8013		3.8446	2.6185
H14	2.2182	3.0333	2.8186	3.5502	1.1096	3.3326	3.1723	2.6042	3.8380	3.8486	1.8091	4.4056	3.8446		1.8013
H15	2.2242	3.0876	3.5543	2.8277	1.1120	2.6740	3.8488	3.8417	4.4139	3.1802	1.8043	3.8446	2.6185	1.8013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.947	C1	C3	H7	109.186
C1	C3	H8	110.876	C1	C3	H9	110.876
C1	C4	H10	109.529	C1	C4	H12	110.674
C1	C4	H13	110.996	C1	C5	H11	109.529
C1	C5	H14	110.674	C1	C5	H15	110.996
S2	C1	C3	105.269	S2	C1	C4	109.656
S2	C1	C5	109.656	C3	C1	C4	110.686
C3	C1	C5	110.686	C4	C1	C5	110.743
H7	C3	H8	108.611	H7	C3	H9	108.611
H8	C3	H9	108.622	H10	C4	H12	108.916
H10	C4	H13	108.322	H11	C5	H14	108.916
H11	C5	H15	108.322	H12	C4	H13	108.343
H14	C5	H15	108.343

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G

States and conformations

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