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	hartrees
Energy at 0K	-556.306153
Energy at 298.15K	-556.316680
HF Energy	-556.306153
Nuclear repulsion energy	243.866135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3048	3023	22.27
2	A'	3031	3006	24.65
3	A'	3020	2995	37.19
4	A'	2962	2937	24.42
5	A'	2951	2927	37.81
6	A'	2615	2594	4.51
7	A'	1460	1448	8.37
8	A'	1445	1433	11.21
9	A'	1432	1420	0.36
10	A'	1372	1361	0.92
11	A'	1342	1331	11.71
12	A'	1211	1201	1.18
13	A'	1147	1138	40.38
14	A'	1018	1010	1.34
15	A'	910	903	0.35
16	A'	849	842	2.18
17	A'	799	793	1.14
18	A'	568	563	4.20
19	A'	374	371	0.69
20	A'	351	348	0.31
21	A'	281	278	0.35
22	A'	266	263	0.32
23	A"	3046	3021	20.59
24	A"	3040	3015	7.08
25	A"	3016	2991	0.85
26	A"	2947	2923	19.11
27	A"	1447	1435	10.23
28	A"	1428	1416	0.08
29	A"	1419	1408	0.01
30	A"	1343	1332	13.23
31	A"	1199	1189	3.42
32	A"	1010	1001	0.24
33	A"	929	922	0.01
34	A"	904	896	0.04
35	A"	383	379	0.32
36	A"	290	287	2.75
37	A"	264	261	0.30
38	A"	243	241	6.38
39	A"	202	200	4.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.353	-0.013	0.000
S2	-1.504	0.099	0.000
C3	0.834	1.444	0.000
C4	0.834	-0.737	1.261
C5	0.834	-0.737	-1.261
H6	-1.740	-1.234	0.000
H7	1.934	1.469	0.000
H8	0.481	1.982	-0.891
H9	0.481	1.982	0.891
H10	1.935	-0.764	1.284
H11	1.935	-0.764	-1.284
H12	0.481	-0.229	2.168
H13	0.472	-1.774	1.288
H14	0.481	-0.229	-2.168
H15	0.472	-1.774	-1.288

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8605	1.5343	1.5317	1.5317	2.4237	2.1666	2.1884	2.1884	2.1716	2.1716	2.1823	2.1853	2.1823	2.1853
S2	1.8605		2.6974	2.7848	2.7848	1.3542	3.7008	2.8776	2.8776	3.7712	3.7712	2.9573	3.0120	2.9573	3.0120
C3	1.5343	2.6974		2.5194	2.5194	3.7151	1.1002	1.0987	1.0987	2.7816	2.7816	2.7612	3.4854	2.7612	3.4854
C4	1.5317	2.7848	2.5194		2.5225	2.9094	2.7687	3.4853	2.7663	1.1020	2.7732	1.0975	1.0990	3.4844	2.7759
C5	1.5317	2.7848	2.5194	2.5225		2.9094	2.7687	2.7663	3.4853	2.7732	1.1020	3.4844	2.7759	1.0975	1.0990
H6	2.4237	1.3542	3.7151	2.9094	2.9094		4.5614	4.0092	4.0092	3.9216	3.9216	3.2622	2.6161	3.2622	2.6161
H7	2.1666	3.7008	1.1002	2.7687	2.7687	4.5614		1.7796	1.7796	2.5756	2.5756	3.1136	3.7833	3.1136	3.7833
H8	2.1884	2.8776	1.0987	3.4853	2.7663	4.0092	1.7796		1.7820	3.7925	3.1318	3.7742	4.3423	2.5532	3.7769
H9	2.1884	2.8776	1.0987	2.7663	3.4853	4.0092	1.7796	1.7820		3.1318	3.7925	2.5532	3.7769	3.7742	4.3423
H10	2.1716	3.7712	2.7816	1.1020	2.7732	3.9216	2.5756	3.7925	3.1318		2.5674	1.7845	1.7782	3.7836	3.1265
H11	2.1716	3.7712	2.7816	2.7732	1.1020	3.9216	2.5756	3.1318	3.7925	2.5674		3.7836	3.1265	1.7845	1.7782
H12	2.1823	2.9573	2.7612	1.0975	3.4844	3.2622	3.1136	3.7742	2.5532	1.7845	3.7836		1.7781	4.3357	3.7855
H13	2.1853	3.0120	3.4854	1.0990	2.7759	2.6161	3.7833	4.3423	3.7769	1.7782	3.1265	1.7781		3.7855	2.5759
H14	2.1823	2.9573	2.7612	3.4844	1.0975	3.2622	3.1136	2.5532	3.7742	3.7836	1.7845	4.3357	3.7855		1.7781
H15	2.1853	3.0120	3.4854	2.7759	1.0990	2.6161	3.7833	3.7769	4.3423	3.1265	1.7782	3.7855	2.5759	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.602	C1	C3	H7	109.546
C1	C3	H8	111.351	C1	C3	H9	111.351
C1	C4	H10	110.009	C1	C4	H12	111.131
C1	C4	H13	111.270	C1	C5	H11	110.009
C1	C5	H14	111.131	C1	C5	H15	111.270
S2	C1	C3	104.821	S2	C1	C4	109.982
S2	C1	C5	109.982	C3	C1	C4	110.516
C3	C1	C5	110.516	C4	C1	C5	110.863
H7	C3	H8	108.053	H7	C3	H9	108.053
H8	C3	H9	108.371	H10	C4	H12	108.448
H10	C4	H13	107.777	H11	C5	H14	108.448
H11	C5	H15	107.777	H12	C4	H13	108.092
H14	C5	H15	108.092

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

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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Number	Element	Mulliken
1	C	-0.460
2	S	-0.315
3	C	-0.151
4	C	-0.184
5	C	-0.184
6	H	0.137
7	H	0.136
8	H	0.132
9	H	0.132
10	H	0.133
11	H	0.133
12	H	0.127
13	H	0.120
14	H	0.127
15	H	0.120

	x	y	z	Total
	1.587	-0.654	0.000	1.716
CHELPG
AIM
ESP

	x	y	z
x	12.377	0.060	0.000
y	0.060	10.825	0.000
z	0.000	0.000	10.911

<r²>	166.203
(<r²>)^1/2	12.892

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

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