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	hartrees
Energy at 0K	-548.876858
Energy at 298.15K	-548.887397
HF Energy	-548.631728
Nuclear repulsion energy	241.106979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3549	3155	4.38
2	A'	3549	3155	2.67
3	A'	3543	3149	6.33
4	A'	3368	2994	3.80
5	A'	3363	2989	3.05
6	A'	3081	2739	27.31
7	A'	1741	1548	0.99
8	A'	1736	1543	1.78
9	A'	1730	1538	0.12
10	A'	1628	1447	0.81
11	A'	1610	1431	0.38
12	A'	1414	1257	4.15
13	A'	1389	1235	30.20
14	A'	1185	1054	3.68
15	A'	1075	956	5.68
16	A'	1037	922	1.68
17	A'	953	847	0.03
18	A'	686	610	0.11
19	A'	408	363	0.49
20	A'	383	340	0.03
21	A'	301	267	0.46
22	A'	267	237	0.08
23	A"	3550	3156	3.96
24	A"	3548	3154	0.90
25	A"	3542	3148	0.04
26	A"	3364	2990	3.83
27	A"	1737	1544	0.90
28	A"	1730	1538	0.00
29	A"	1728	1536	0.00
30	A"	1608	1429	0.33
31	A"	1385	1231	14.21
32	A"	1160	1031	0.22
33	A"	1085	964	0.00
34	A"	1046	929	0.24
35	A"	411	365	0.41
36	A"	311	276	1.53
37	A"	262	233	0.49
38	A"	251	223	5.82
39	A"	221	196	3.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.318	-0.000	0.000
S2	-1.524	0.082	0.000
C3	0.850	1.477	0.000
C4	0.850	-0.741	1.280
C5	0.850	-0.741	-1.280
H6	-1.685	-1.258	0.000
H7	1.954	1.487	0.000
H8	0.499	2.020	-0.895
H9	0.499	2.020	0.895
H10	1.954	-0.754	1.287
H11	1.954	-0.754	-1.287
H12	0.503	-0.235	2.198
H13	0.494	-1.786	1.306
H14	0.503	-0.235	-2.198
H15	0.494	-1.786	-1.306

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8439	1.5701	1.5720	1.5720	2.3653	2.2104	2.2168	2.2168	2.2138	2.2138	2.2181	2.2193	2.2181	2.2193
S2	1.8439		2.7533	2.8201	2.8201	1.3501	3.7504	2.9405	2.9405	3.8016	3.8016	3.0068	3.0443	3.0068	3.0443
C3	1.5701	2.7533		2.5610	2.5610	3.7292	1.1036	1.1037	1.1037	2.8024	2.8024	2.8074	3.5326	2.8074	3.5326
C4	1.5720	2.8201	2.5610		2.5608	2.8867	2.7964	3.5322	2.8097	1.1041	2.7946	1.1037	1.1042	3.5320	2.8123
C5	1.5720	2.8201	2.5610	2.5608		2.8867	2.7964	2.8097	3.5322	2.7946	1.1041	3.5320	2.8123	1.1037	1.1042
H6	2.3653	1.3501	3.7292	2.8867	2.8867		4.5577	4.0392	4.0392	3.8926	3.8926	3.2658	2.5945	3.2658	2.5945
H7	2.2104	3.7504	1.1036	2.7964	2.7964	4.5577		1.7889	1.7889	2.5842	2.5842	3.1462	3.8140	3.1462	3.8140
H8	2.2168	2.9405	1.1037	3.5322	2.8097	4.0392	1.7889		1.7893	3.8173	3.1570	3.8273	4.3963	2.6044	3.8279
H9	2.2168	2.9405	1.1037	2.8097	3.5322	4.0392	1.7889	1.7893		3.1570	3.8173	2.6044	3.8279	3.8273	4.3963
H10	2.2138	3.8016	2.8024	1.1041	2.7946	3.8926	2.5842	3.8173	3.1570		2.5737	1.7901	1.7880	3.8102	3.1496
H11	2.2138	3.8016	2.8024	2.7946	1.1041	3.8926	2.5842	3.1570	3.8173	2.5737		3.8102	3.1496	1.7901	1.7880
H12	2.2181	3.0068	2.8074	1.1037	3.5320	3.2658	3.1462	3.8273	2.6044	1.7901	3.8102		1.7890	4.3958	3.8319
H13	2.2193	3.0443	3.5326	1.1042	2.8123	2.5945	3.8140	4.3963	3.8279	1.7880	3.1496	1.7890		3.8319	2.6124
H14	2.2181	3.0068	2.8074	3.5320	1.1037	3.2658	3.1462	2.6044	3.8273	3.8102	1.7901	4.3958	3.8319		1.7890
H15	2.2193	3.0443	3.5326	2.8123	1.1042	2.5945	3.8140	3.8279	4.3963	3.1496	1.7880	3.8319	2.6124	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	94.280	C1	C3	H7	110.307
C1	C3	H8	110.799	C1	C3	H9	110.799
C1	C4	H10	110.413	C1	C4	H12	110.777
C1	C4	H13	110.838	C1	C5	H11	110.413
C1	C5	H14	110.777	C1	C5	H15	110.838
S2	C1	C3	107.232	S2	C1	C4	111.049
S2	C1	C5	111.049	C3	C1	C4	109.191
C3	C1	C5	109.191	C4	C1	C5	109.081
H7	C3	H8	108.276	H7	C3	H9	108.276
H8	C3	H9	108.297	H10	C4	H12	108.353
H10	C4	H13	108.123	H11	C5	H14	108.353
H11	C5	H15	108.123	H12	C4	H13	108.243
H14	C5	H15	108.243

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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

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