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	hartrees
Energy at 0K	-555.740129
Energy at 298.15K	-555.751031
HF Energy	-554.883239
Nuclear repulsion energy	245.679668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3026	23.42
2	A'	3163	3013	25.52
3	A'	3153	3004	38.45
4	A'	3073	2928	19.58
5	A'	3066	2921	30.26
6	A'	2753	2623	6.74
7	A'	1533	1460	7.96
8	A'	1523	1451	9.76
9	A'	1503	1432	0.19
10	A'	1456	1387	1.03
11	A'	1423	1355	9.53
12	A'	1287	1226	0.19
13	A'	1232	1173	31.32
14	A'	1083	1032	1.93
15	A'	973	927	0.25
16	A'	897	855	4.63
17	A'	859	819	1.43
18	A'	617	588	3.12
19	A'	400	381	1.56
20	A'	375	357	0.04
21	A'	316	301	0.09
22	A'	296	282	0.92
23	A"	3175	3025	22.37
24	A"	3171	3021	4.44
25	A"	3149	3000	0.66
26	A"	3063	2918	17.58
27	A"	1523	1451	8.22
28	A"	1498	1427	0.05
29	A"	1492	1421	0.04
30	A"	1423	1356	9.90
31	A"	1274	1214	2.38
32	A"	1074	1023	0.16
33	A"	990	943	0.01
34	A"	963	917	0.02
35	A"	405	386	0.82
36	A"	313	299	1.35
37	A"	296	282	0.20
38	A"	251	239	6.21
39	A"	182	174	10.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.344	-0.007	0.000
S2	-1.497	0.089	0.000
C3	0.831	1.437	0.000
C4	0.831	-0.726	1.250
C5	0.831	-0.726	-1.250
H6	-1.707	-1.237	0.000
H7	1.923	1.450	0.000
H8	0.483	1.970	-0.885
H9	0.483	1.970	0.885
H10	1.924	-0.748	1.261
H11	1.924	-0.748	-1.261
H12	0.482	-0.221	2.150
H13	0.471	-1.755	1.276
H14	0.482	-0.221	-2.150
H15	0.471	-1.755	-1.276

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8436	1.5242	1.5223	1.5223	2.3912	2.1484	2.1705	2.1705	2.1533	2.1533	2.1647	2.1683	2.1647	2.1683
S2	1.8436		2.6910	2.7657	2.7657	1.3420	3.6811	2.8712	2.8712	3.7412	3.7412	2.9386	2.9840	2.9386	2.9840
C3	1.5242	2.6910		2.4984	2.4984	3.6869	1.0914	1.0902	1.0902	2.7495	2.7495	2.7372	3.4569	2.7372	3.4569
C4	1.5223	2.7657	2.4984		2.5000	2.8751	2.7364	3.4567	2.7430	1.0929	2.7385	1.0893	1.0908	3.4547	2.7513
C5	1.5223	2.7657	2.4984	2.5000		2.8751	2.7364	2.7430	3.4567	2.7385	1.0929	3.4547	2.7513	1.0893	1.0908
H6	2.3912	1.3420	3.6869	2.8751	2.8751		4.5159	3.9827	3.9827	3.8746	3.8746	3.2320	2.5772	3.2320	2.5772
H7	2.1484	3.6811	1.0914	2.7364	2.7364	4.5159		1.7684	1.7684	2.5341	2.5341	3.0802	3.7427	3.0802	3.7427
H8	2.1705	2.8712	1.0902	3.4567	2.7430	3.9827	1.7684		1.7697	3.7512	3.0997	3.7428	4.3068	2.5299	3.7460
H9	2.1705	2.8712	1.0902	2.7430	3.4567	3.9827	1.7684	1.7697		3.0997	3.7512	2.5299	3.7460	3.7428	4.3068
H10	2.1533	3.7412	2.7495	1.0929	2.7385	3.8746	2.5341	3.7512	3.0997		2.5221	1.7739	1.7677	3.7403	3.0921
H11	2.1533	3.7412	2.7495	2.7385	1.0929	3.8746	2.5341	3.0997	3.7512	2.5221		3.7403	3.0921	1.7739	1.7677
H12	2.1647	2.9386	2.7372	1.0893	3.4547	3.2320	3.0802	3.7428	2.5299	1.7739	3.7403		1.7658	4.2993	3.7537
H13	2.1683	2.9840	3.4569	1.0908	2.7513	2.5772	3.7427	4.3068	3.7460	1.7677	3.0921	1.7658		3.7537	2.5521
H14	2.1647	2.9386	2.7372	3.4547	1.0893	3.2320	3.0802	2.5299	3.7428	3.7403	1.7739	4.2993	3.7537		1.7658
H15	2.1683	2.9840	3.4569	2.7513	1.0908	2.5772	3.7427	3.7460	4.3068	3.0921	1.7677	3.7537	2.5521	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.012	C1	C3	H7	109.324
C1	C3	H8	111.152	C1	C3	H9	111.152
C1	C4	H10	109.763	C1	C4	H12	110.882
C1	C4	H13	111.078	C1	C5	H11	109.763
C1	C5	H14	110.882	C1	C5	H15	111.078
S2	C1	C3	105.685	S2	C1	C4	110.144
S2	C1	C5	110.144	C3	C1	C4	110.186
C3	C1	C5	110.186	C4	C1	C5	110.397
H7	C3	H8	108.308	H7	C3	H9	108.308
H8	C3	H9	108.511	H10	C4	H12	108.756
H10	C4	H13	108.094	H11	C5	H14	108.756
H11	C5	H15	108.094	H12	C4	H13	108.186
H14	C5	H15	108.186

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

using model chemistry: MP2=FULL/TZVP

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=FULL/TZVP

States and conformations

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