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	hartrees
Energy at 0K	-556.523495
Energy at 298.15K	-556.533962
HF Energy	-556.523495
Nuclear repulsion energy	240.648050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3037	3042	27.22
2	A'	3018	3022	30.04
3	A'	3007	3012	41.23
4	A'	2952	2957	28.41
5	A'	2941	2945	40.77
6	A'	2566	2570	13.70
7	A'	1445	1447	4.18
8	A'	1429	1432	6.26
9	A'	1416	1418	0.18
10	A'	1371	1373	0.07
11	A'	1341	1344	4.47
12	A'	1203	1205	2.81
13	A'	1140	1141	42.91
14	A'	1015	1016	0.94
15	A'	904	906	0.25
16	A'	834	836	1.87
17	A'	783	784	2.28
18	A'	543	544	6.59
19	A'	381	382	0.76
20	A'	349	350	0.85
21	A'	283	284	0.28
22	A'	269	269	0.50
23	A"	3036	3041	29.28
24	A"	3030	3035	7.49
25	A"	3002	3007	1.76
26	A"	2935	2940	19.46
27	A"	1431	1434	5.31
28	A"	1412	1414	0.09
29	A"	1403	1405	0.01
30	A"	1343	1345	3.77
31	A"	1192	1194	7.10
32	A"	1006	1007	0.03
33	A"	930	931	0.01
34	A"	898	899	0.01
35	A"	387	388	0.48
36	A"	287	287	1.69
37	A"	267	267	0.00
38	A"	235	235	5.78
39	A"	184	185	8.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.368	-0.010	0.000
S2	-1.535	0.096	0.000
C3	0.849	1.460	0.000
C4	0.849	-0.741	1.273
C5	0.849	-0.741	-1.273
H6	-1.760	-1.256	0.000
H7	1.959	1.489	0.000
H8	0.494	2.003	-0.898
H9	0.494	2.003	0.898
H10	1.961	-0.766	1.300
H11	1.961	-0.766	-1.300
H12	0.490	-0.233	2.188
H13	0.490	-1.790	1.298
H14	0.490	-0.233	-2.188
H15	0.490	-1.790	-1.298

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9062	1.5471	1.5447	1.5447	2.4654	2.1866	2.2082	2.2082	2.1912	2.1912	2.2031	2.2060	2.2031	2.2060
S2	1.9062		2.7473	2.8299	2.8299	1.3704	3.7622	2.9260	2.9260	3.8289	3.8289	3.0001	3.0565	3.0001	3.0565
C3	1.5471	2.7473		2.5424	2.5424	3.7661	1.1104	1.1084	1.1084	2.8077	2.8077	2.7897	3.5177	2.7897	3.5177
C4	1.5447	2.8299	2.5424		2.5459	2.9485	2.7974	3.5171	2.7920	1.1123	2.8033	1.1071	1.1089	3.5170	2.8002
C5	1.5447	2.8299	2.5424	2.5459		2.9485	2.7974	2.7920	3.5171	2.8033	1.1123	3.5170	2.8002	1.1071	1.1089
H6	2.4654	1.3704	3.7661	2.9485	2.9485		4.6225	4.0628	4.0628	3.9718	3.9718	3.3014	2.6516	3.3014	2.6516
H7	2.1866	3.7622	1.1104	2.7974	2.7974	4.6225		1.7941	1.7941	2.6035	2.6035	3.1483	3.8204	3.1483	3.8204
H8	2.2082	2.9260	1.1084	3.5171	2.7920	4.0628	1.7941		1.7968	3.8284	3.1596	3.8113	4.3829	2.5810	3.8136
H9	2.2082	2.9260	1.1084	2.7920	3.5171	4.0628	1.7941	1.7968		3.1596	3.8284	2.5810	3.8136	3.8113	4.3829
H10	2.1912	3.8289	2.8077	1.1123	2.8033	3.9718	2.6035	3.8284	3.1596		2.6008	1.7993	1.7922	3.8237	3.1569
H11	2.1912	3.8289	2.8077	2.8033	1.1123	3.9718	2.6035	3.1596	3.8284	2.6008		3.8237	3.1569	1.7993	1.7922
H12	2.2031	3.0001	2.7897	1.1071	3.5170	3.3014	3.1483	3.8113	2.5810	1.7993	3.8237		1.7935	4.3770	3.8188
H13	2.2060	3.0565	3.5177	1.1089	2.8002	2.6516	3.8204	4.3829	3.8136	1.7922	3.1569	1.7935		3.8188	2.5970
H14	2.2031	3.0001	2.7897	3.5170	1.1071	3.3014	3.1483	2.5810	3.8113	3.8237	1.7993	4.3770	3.8188		1.7935
H15	2.2060	3.0565	3.5177	2.8002	1.1089	2.6516	3.8204	3.8136	4.3829	3.1569	1.7922	3.8188	2.5970	1.7935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.224	C1	C3	H7	109.646
C1	C3	H8	111.455	C1	C3	H9	111.455
C1	C4	H10	110.045	C1	C4	H12	111.290
C1	C4	H13	111.412	C1	C5	H11	110.045
C1	C5	H14	111.290	C1	C5	H15	111.412
S2	C1	C3	104.941	S2	C1	C4	109.735
S2	C1	C5	109.735	C3	C1	C4	110.634
C3	C1	C5	110.634	C4	C1	C5	110.989
H7	C3	H8	107.925	H7	C3	H9	107.925
H8	C3	H9	108.303	H10	C4	H12	108.325
H10	C4	H13	107.579	H11	C5	H14	108.325
H11	C5	H15	107.579	H12	C4	H13	108.057
H14	C5	H15	108.057

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

using model chemistry: BLYP/cc-pVDZ

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	-0.312
2	S	-0.088
3	C	0.089
4	C	0.106
5	C	0.106
6	H	0.052
7	H	0.007
8	H	0.011
9	H	0.011
10	H	0.002
11	H	0.002
12	H	0.010
13	H	-0.002
14	H	0.010
15	H	-0.002

	x	y	z	Total
	1.401	-0.675	0.000	1.555
CHELPG
AIM
ESP

	x	y	z
x	10.856	0.203	0.000
y	0.203	9.464	0.000
z	0.000	0.000	8.622

<r²>	169.815
(<r²>)^1/2	13.031

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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