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	hartrees
Energy at 0K	-556.609394
Energy at 298.15K	-556.620125
HF Energy	-556.609394
Nuclear repulsion energy	244.464779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3010	25.47
2	A'	3109	2994	28.53
3	A'	3099	2984	41.65
4	A'	3036	2924	23.33
5	A'	3028	2916	34.88
6	A'	2688	2589	7.42
7	A'	1507	1451	8.64
8	A'	1493	1438	11.09
9	A'	1479	1424	0.63
10	A'	1422	1369	1.17
11	A'	1393	1341	13.65
12	A'	1255	1209	0.70
13	A'	1192	1148	48.91
14	A'	1053	1015	2.44
15	A'	942	907	0.73
16	A'	876	844	4.58
17	A'	827	797	1.62
18	A'	588	567	5.62
19	A'	387	372	1.07
20	A'	363	350	0.36
21	A'	293	282	0.32
22	A'	279	269	0.67
23	A"	3123	3008	25.68
24	A"	3118	3003	5.43
25	A"	3094	2980	0.87
26	A"	3023	2912	18.54
27	A"	1495	1440	8.93
28	A"	1475	1420	0.37
29	A"	1467	1412	0.05
30	A"	1393	1342	12.42
31	A"	1243	1198	4.06
32	A"	1044	1005	0.28
33	A"	961	926	0.01
34	A"	935	900	0.35
35	A"	395	381	0.30
36	A"	299	288	2.45
37	A"	277	267	0.05
38	A"	247	238	7.56
39	A"	207	199	9.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.353	-0.011	0.000
S2	-1.503	0.095	0.000
C3	0.833	1.442	0.000
C4	0.833	-0.732	1.258
C5	0.833	-0.732	-1.258
H6	-1.734	-1.234	0.000
H7	1.928	1.466	0.000
H8	0.482	1.977	-0.887
H9	0.482	1.977	0.887
H10	1.929	-0.756	1.282
H11	1.929	-0.756	-1.282
H12	0.479	-0.228	2.160
H13	0.477	-1.766	1.285
H14	0.479	-0.228	-2.160
H15	0.477	-1.766	-1.285

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8584	1.5301	1.5282	1.5282	2.4189	2.1594	2.1802	2.1802	2.1644	2.1644	2.1748	2.1791	2.1748	2.1791
S2	1.8584		2.6971	2.7795	2.7795	1.3485	3.6949	2.8760	2.8760	3.7611	3.7611	2.9495	3.0055	2.9495	3.0055
C3	1.5301	2.6971		2.5121	2.5121	3.7086	1.0947	1.0934	1.0934	2.7704	2.7704	2.7532	3.4742	2.7532	3.4742
C4	1.5282	2.7795	2.5121		2.5167	2.9030	2.7595	3.4733	2.7570	1.0963	2.7665	1.0922	1.0938	3.4736	2.7687
C5	1.5282	2.7795	2.5121	2.5167		2.9030	2.7595	2.7570	3.4733	2.7665	1.0963	3.4736	2.7687	1.0922	1.0938
H6	2.4189	1.3485	3.7086	2.9030	2.9030		4.5500	4.0012	4.0012	3.9104	3.9104	3.2524	2.6122	3.2524	2.6122
H7	2.1594	3.6949	1.0947	2.7595	2.7595	4.5500		1.7709	1.7709	2.5655	2.5655	3.1040	3.7690	3.1040	3.7690
H8	2.1802	2.8760	1.0934	3.4733	2.7570	4.0012	1.7709		1.7732	3.7768	3.1175	3.7609	4.3274	2.5462	3.7641
H9	2.1802	2.8760	1.0934	2.7570	3.4733	4.0012	1.7709	1.7732		3.1175	3.7768	2.5462	3.7641	3.7609	4.3274
H10	2.1644	3.7611	2.7704	1.0963	2.7665	3.9104	2.5655	3.7768	3.1175		2.5634	1.7756	1.7690	3.7719	3.1174
H11	2.1644	3.7611	2.7704	2.7665	1.0963	3.9104	2.5655	3.1175	3.7768	2.5634		3.7719	3.1174	1.7756	1.7690
H12	2.1748	2.9495	2.7532	1.0922	3.4736	3.2524	3.1040	3.7609	2.5462	1.7756	3.7719		1.7696	4.3203	3.7731
H13	2.1791	3.0055	3.4742	1.0938	2.7687	2.6122	3.7690	4.3274	3.7641	1.7690	3.1174	1.7696		3.7731	2.5705
H14	2.1748	2.9495	2.7532	3.4736	1.0922	3.2524	3.1040	2.5462	3.7609	3.7719	1.7756	4.3203	3.7731		1.7696
H15	2.1791	3.0055	3.4742	2.7687	1.0938	2.6122	3.7690	3.7641	4.3274	3.1174	1.7690	3.7731	2.5705	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.629	C1	C3	H7	109.591
C1	C3	H8	111.320	C1	C3	H9	111.320
C1	C4	H10	110.019	C1	C4	H12	111.088
C1	C4	H13	111.342	C1	C5	H11	110.019
C1	C5	H14	111.088	C1	C5	H15	111.342
S2	C1	C3	105.074	S2	C1	C4	109.930
S2	C1	C5	109.930	C3	C1	C4	110.450
C3	C1	C5	110.450	C4	C1	C5	110.856
H7	C3	H8	108.065	H7	C3	H9	108.065
H8	C3	H9	108.366	H10	C4	H12	108.450
H10	C4	H13	107.739	H11	C5	H14	108.450
H11	C5	H15	107.739	H12	C4	H13	108.087
H14	C5	H15	108.087

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

using model chemistry: B3PW91/6-311G**

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	-0.444
2	S	-0.033
3	C	-0.289
4	C	-0.250
5	C	-0.250
6	H	0.075
7	H	0.127
8	H	0.143
9	H	0.143
10	H	0.119
11	H	0.119
12	H	0.146
13	H	0.125
14	H	0.146
15	H	0.125

	x	y	z	Total
	1.681	-0.831	0.000	1.875
CHELPG
AIM
ESP

	x	y	z
x	11.000	0.048	0.000
y	0.048	9.411	0.000
z	0.000	0.000	8.766

<r²>	165.313
(<r²>)^1/2	12.857

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

using model chemistry: B3PW91/6-311G**

States and conformations

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