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	hartrees
Energy at 0K	-556.306153
Energy at 298.15K	-556.316680
HF Energy	-556.306153
Nuclear repulsion energy	243.866136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3048	3048	22.27
2	A'	3031	3031	24.65
3	A'	3020	3020	37.19
4	A'	2962	2962	24.42
5	A'	2951	2951	37.81
6	A'	2615	2615	4.51
7	A'	1460	1460	8.37
8	A'	1445	1445	11.21
9	A'	1432	1432	0.36
10	A'	1372	1372	0.92
11	A'	1342	1342	11.71
12	A'	1211	1211	1.18
13	A'	1147	1147	40.38
14	A'	1018	1018	1.34
15	A'	910	910	0.35
16	A'	849	849	2.18
17	A'	799	799	1.14
18	A'	568	568	4.20
19	A'	374	374	0.69
20	A'	351	351	0.31
21	A'	281	281	0.35
22	A'	266	266	0.32
23	A"	3046	3046	20.59
24	A"	3040	3040	7.08
25	A"	3016	3016	0.85
26	A"	2947	2947	19.11
27	A"	1447	1447	10.23
28	A"	1428	1428	0.08
29	A"	1419	1419	0.01
30	A"	1343	1343	13.23
31	A"	1199	1199	3.42
32	A"	1010	1010	0.24
33	A"	929	929	0.01
34	A"	904	904	0.04
35	A"	383	383	0.32
36	A"	290	290	2.75
37	A"	264	264	0.30
38	A"	243	243	6.38
39	A"	202	202	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: PBEPBEultrafine/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: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

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