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	hartrees
Energy at 0K	-556.602362
Energy at 298.15K	-556.612862
HF Energy	-556.602362
Nuclear repulsion energy	242.059016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3027	3011	26.52
2	A'	3008	2992	32.17
3	A'	3000	2983	35.74
4	A'	2952	2936	31.81
5	A'	2941	2925	42.05
6	A'	2587	2573	6.39
7	A'	1480	1472	7.13
8	A'	1466	1458	9.79
9	A'	1454	1446	0.25
10	A'	1395	1387	0.21
11	A'	1365	1357	7.48
12	A'	1204	1197	1.81
13	A'	1153	1146	41.74
14	A'	1027	1021	0.99
15	A'	905	900	0.37
16	A'	842	838	2.08
17	A'	773	768	2.27
18	A'	544	541	6.03
19	A'	382	380	0.65
20	A'	351	349	0.57
21	A'	282	281	0.41
22	A'	267	265	0.26
23	A"	3026	3009	27.09
24	A"	3019	3003	7.32
25	A"	2994	2978	1.79
26	A"	2936	2920	19.03
27	A"	1468	1459	9.23
28	A"	1451	1443	0.04
29	A"	1443	1435	0.01
30	A"	1366	1358	8.30
31	A"	1192	1186	4.06
32	A"	1017	1011	0.09
33	A"	945	940	0.01
34	A"	897	892	0.00
35	A"	389	387	0.21
36	A"	288	286	1.36
37	A"	263	261	0.17
38	A"	235	234	4.80
39	A"	192	191	6.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.362	-0.012	0.000
S2	-1.524	0.098	0.000
C3	0.844	1.455	0.000
C4	0.844	-0.741	1.270
C5	0.844	-0.741	-1.270
H6	-1.763	-1.234	0.000
H7	1.942	1.481	0.000
H8	0.493	1.993	-0.889
H9	0.493	1.993	0.889
H10	1.944	-0.769	1.292
H11	1.944	-0.769	-1.292
H12	0.494	-0.235	2.176
H13	0.484	-1.777	1.298
H14	0.494	-0.235	-2.176
H15	0.484	-1.777	-1.298

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8883	1.5445	1.5420	1.5420	2.4515	2.1745	2.1966	2.1966	2.1789	2.1789	2.1910	2.1938	2.1910	2.1938
S2	1.8883		2.7296	2.8150	2.8150	1.3536	3.7320	2.9067	2.9067	3.8007	3.8007	2.9856	3.0375	2.9856	3.0375
C3	1.5445	2.7296		2.5370	2.5370	3.7463	1.0982	1.0965	1.0965	2.7974	2.7974	2.7771	3.5011	2.7771	3.5011
C4	1.5420	2.8150	2.5370		2.5398	2.9422	2.7852	3.5010	2.7824	1.1001	2.7883	1.0953	1.0968	3.5001	2.7917
C5	1.5420	2.8150	2.5370	2.5398		2.9422	2.7852	2.7824	3.5010	2.7883	1.1001	3.5001	2.7917	1.0953	1.0968
H6	2.4515	1.3536	3.7463	2.9422	2.9422		4.5943	4.0369	4.0369	3.9537	3.9537	3.2904	2.6509	3.2904	2.6509
H7	2.1745	3.7320	1.0982	2.7852	2.7852	4.5943		1.7753	1.7753	2.5948	2.5948	3.1268	3.7980	3.1268	3.7980
H8	2.1966	2.9067	1.0965	3.5010	2.7824	4.0369	1.7753		1.7779	3.8063	3.1452	3.7885	4.3574	2.5723	3.7912
H9	2.1966	2.9067	1.0965	2.7824	3.5010	4.0369	1.7753	1.7779		3.1452	3.8063	2.5723	3.7912	3.7885	4.3574
H10	2.1789	3.8007	2.7974	1.1001	2.7883	3.9537	2.5948	3.8063	3.1452		2.5848	1.7799	1.7742	3.7967	3.1393
H11	2.1789	3.8007	2.7974	2.7883	1.1001	3.9537	2.5948	3.1452	3.8063	2.5848		3.7967	3.1393	1.7799	1.7742
H12	2.1910	2.9856	2.7771	1.0953	3.5001	3.2904	3.1268	3.7885	2.5723	1.7799	3.7967		1.7742	4.3511	3.7999
H13	2.1938	3.0375	3.5011	1.0968	2.7917	2.6509	3.7980	4.3574	3.7912	1.7742	3.1393	1.7742		3.7999	2.5951
H14	2.1910	2.9856	2.7771	3.5001	1.0953	3.2904	3.1268	2.5723	3.7885	3.7967	1.7799	4.3511	3.7999		1.7742
H15	2.1938	3.0375	3.5011	2.7917	1.0968	2.6509	3.7980	3.7912	4.3574	3.1393	1.7742	3.7999	2.5951	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.875	C1	C3	H7	109.580
C1	C3	H8	111.429	C1	C3	H9	111.429
C1	C4	H10	109.984	C1	C4	H12	111.227
C1	C4	H13	111.363	C1	C5	H11	109.984
C1	C5	H14	111.227	C1	C5	H15	111.363
S2	C1	C3	104.896	S2	C1	C4	109.883
S2	C1	C5	109.883	C3	C1	C4	110.569
C3	C1	C5	110.569	C4	C1	C5	110.879
H7	C3	H8	107.973	H7	C3	H9	107.973
H8	C3	H9	108.329	H10	C4	H12	108.343
H10	C4	H13	107.727	H11	C5	H14	108.343
H11	C5	H15	107.727	H12	C4	H13	108.075
H14	C5	H15	108.075

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

using model chemistry: BLYP/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	-0.306
2	S	-0.321
3	C	-0.258
4	C	-0.303
5	C	-0.303
6	H	0.128
7	H	0.158
8	H	0.155
9	H	0.155
10	H	0.154
11	H	0.154
12	H	0.151
13	H	0.143
14	H	0.151
15	H	0.143

	x	y	z	Total
	1.606	-0.630	0.000	1.725
CHELPG
AIM
ESP

	x	y	z
x	12.573	0.053	0.000
y	0.053	10.874	0.000
z	0.000	0.000	10.987

<r²>	168.883
(<r²>)^1/2	12.995

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

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

States and conformations

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