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	hartrees
Energy at 0K	-556.669862
Energy at 298.15K	-556.680539
HF Energy	-556.669862
Nuclear repulsion energy	243.651864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3004	30.01
2	A'	3115	2986	30.74
3	A'	3103	2975	53.33
4	A'	3042	2917	26.85
5	A'	3033	2907	41.75
6	A'	2702	2590	20.83
7	A'	1539	1475	5.17
8	A'	1524	1461	6.87
9	A'	1511	1449	0.42
10	A'	1446	1386	0.17
11	A'	1416	1357	5.87
12	A'	1262	1209	0.78
13	A'	1199	1150	43.98
14	A'	1064	1020	2.01
15	A'	941	902	0.66
16	A'	879	843	4.70
17	A'	818	785	2.25
18	A'	575	551	7.20
19	A'	373	358	1.32
20	A'	352	337	0.41
21	A'	286	274	0.23
22	A'	270	259	0.97
23	A"	3132	3002	32.83
24	A"	3127	2998	7.02
25	A"	3099	2971	1.51
26	A"	3029	2903	21.60
27	A"	1527	1464	5.93
28	A"	1508	1446	0.37
29	A"	1500	1438	0.00
30	A"	1417	1358	4.75
31	A"	1249	1197	4.44
32	A"	1052	1008	0.03
33	A"	967	927	0.01
34	A"	934	895	0.19
35	A"	383	367	1.15
36	A"	298	285	9.58
37	A"	274	262	0.00
38	A"	264	253	7.94
39	A"	222	213	3.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.355	-0.010	0.000
S2	-1.509	0.093	0.000
C3	0.837	1.449	0.000
C4	0.837	-0.735	1.264
C5	0.837	-0.735	-1.264
H6	-1.736	-1.234	0.000
H7	1.932	1.471	0.000
H8	0.485	1.983	-0.888
H9	0.485	1.983	0.888
H10	1.934	-0.759	1.284
H11	1.934	-0.759	-1.284
H12	0.483	-0.228	2.166
H13	0.478	-1.769	1.288
H14	0.483	-0.228	-2.166
H15	0.478	-1.769	-1.288

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8666	1.5365	1.5347	1.5347	2.4223	2.1635	2.1853	2.1853	2.1687	2.1687	2.1804	2.1841	2.1804	2.1841
S2	1.8666		2.7094	2.7903	2.7903	1.3464	3.7068	2.8867	2.8867	3.7720	3.7720	2.9602	3.0127	2.9602	3.0127
C3	1.5365	2.7094		2.5233	2.5233	3.7169	1.0960	1.0944	1.0944	2.7802	2.7802	2.7617	3.4851	2.7617	3.4851
C4	1.5347	2.7903	2.5233		2.5277	2.9091	2.7680	3.4843	2.7657	1.0975	2.7738	1.0933	1.0951	3.4847	2.7770
C5	1.5347	2.7903	2.5233	2.5277		2.9091	2.7680	2.7657	3.4843	2.7738	1.0975	3.4847	2.7770	1.0933	1.0951
H6	2.4223	1.3464	3.7169	2.9091	2.9091		4.5573	4.0080	4.0080	3.9163	3.9163	3.2597	2.6164	3.2597	2.6164
H7	2.1635	3.7068	1.0960	2.7680	2.7680	4.5573		1.7741	1.7741	2.5731	2.5731	3.1104	3.7778	3.1104	3.7778
H8	2.1853	2.8867	1.0944	3.4843	2.7657	4.0080	1.7741		1.7767	3.7864	3.1265	3.7699	4.3374	2.5528	3.7730
H9	2.1853	2.8867	1.0944	2.7657	3.4843	4.0080	1.7741	1.7767		3.1265	3.7864	2.5528	3.7730	3.7699	4.3374
H10	2.1687	3.7720	2.7802	1.0975	2.7738	3.9163	2.5731	3.7864	3.1265		2.5674	1.7788	1.7718	3.7795	3.1232
H11	2.1687	3.7720	2.7802	2.7738	1.0975	3.9163	2.5731	3.1265	3.7864	2.5674		3.7795	3.1232	1.7788	1.7718
H12	2.1804	2.9602	2.7617	1.0933	3.4847	3.2597	3.1104	3.7699	2.5528	1.7788	3.7795		1.7736	4.3313	3.7822
H13	2.1841	3.0127	3.4851	1.0951	2.7770	2.6164	3.7778	4.3374	3.7730	1.7718	3.1232	1.7736		3.7822	2.5765
H14	2.1804	2.9602	2.7617	3.4847	1.0933	3.2597	3.1104	2.5528	3.7699	3.7795	1.7788	4.3313	3.7822		1.7736
H15	2.1841	3.0127	3.4851	2.7770	1.0951	2.6164	3.7778	3.7730	4.3374	3.1232	1.7718	3.7822	2.5765	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.520	C1	C3	H7	109.403
C1	C3	H8	111.214	C1	C3	H9	111.214
C1	C4	H10	109.844	C1	C4	H12	111.017
C1	C4	H13	111.200	C1	C5	H11	109.844
C1	C5	H14	111.017	C1	C5	H15	111.200
S2	C1	C3	105.115	S2	C1	C4	109.860
S2	C1	C5	109.860	C3	C1	C4	110.490
C3	C1	C5	110.490	C4	C1	C5	110.874
H7	C3	H8	108.188	H7	C3	H9	108.188
H8	C3	H9	108.537	H10	C4	H12	108.577
H10	C4	H13	107.818	H11	C5	H14	108.577
H11	C5	H15	107.818	H12	C4	H13	108.286
H14	C5	H15	108.286

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

using model chemistry: TPSSh/6-31G**

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	-0.156
2	S	-0.058
3	C	-0.350
4	C	-0.328
5	C	-0.328
6	H	0.061
7	H	0.127
8	H	0.138
9	H	0.138
10	H	0.120
11	H	0.120
12	H	0.139
13	H	0.120
14	H	0.139
15	H	0.120

	x	y	z	Total
	1.678	-0.832	0.000	1.873
CHELPG
AIM
ESP

	x	y	z
x	10.148	0.128	0.000
y	0.128	8.676	0.000
z	0.000	0.000	8.030

<r²>	165.928
(<r²>)^1/2	12.881

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

using model chemistry: TPSSh/6-31G**

States and conformations

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