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	hartrees
Energy at 0K	-556.591722
Energy at 298.15K	-556.602281
HF Energy	-556.591722
Nuclear repulsion energy	240.274954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3026	38.45
2	A'	3130	3009	49.77
3	A'	3118	2997	50.34
4	A'	3042	2924	31.72
5	A'	3032	2915	39.78
6	A'	2487	2391	38.92
7	A'	1533	1474	18.07
8	A'	1519	1460	15.26
9	A'	1509	1450	1.57
10	A'	1452	1396	2.78
11	A'	1426	1371	25.16
12	A'	1277	1227	4.83
13	A'	1206	1160	67.67
14	A'	1063	1022	2.30
15	A'	954	917	1.77
16	A'	845	812	4.14
17	A'	813	781	2.28
18	A'	542	521	9.57
19	A'	388	373	0.99
20	A'	360	346	2.06
21	A'	283	272	1.14
22	A'	269	258	0.35
23	A"	3148	3026	53.18
24	A"	3140	3019	0.03
25	A"	3111	2991	2.03
26	A"	3028	2911	21.95
27	A"	1521	1462	12.34
28	A"	1506	1448	1.30
29	A"	1497	1439	0.06
30	A"	1427	1372	20.66
31	A"	1268	1219	12.69
32	A"	1056	1015	0.25
33	A"	984	946	0.02
34	A"	949	912	0.94
35	A"	396	380	0.16
36	A"	290	279	2.78
37	A"	263	253	0.67
38	A"	226	217	15.87
39	A"	193	186	6.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.387	-0.009	0.000
S2	-1.549	0.094	0.000
C3	0.856	1.461	0.000
C4	0.856	-0.741	1.273
C5	0.856	-0.741	-1.273
H6	-1.778	-1.262	0.000
H7	1.954	1.496	0.000
H8	0.497	1.993	-0.889
H9	0.497	1.993	0.889
H10	1.955	-0.764	1.308
H11	1.955	-0.764	-1.308
H12	0.492	-0.235	2.174
H13	0.497	-1.778	1.294
H14	0.492	-0.235	-2.174
H15	0.497	-1.778	-1.294

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9385	1.5432	1.5417	1.5417	2.5012	2.1727	2.1934	2.1934	2.1771	2.1771	2.1883	2.1950	2.1883	2.1950
S2	1.9385		2.7658	2.8461	2.8461	1.3758	3.7728	2.9290	2.9290	3.8373	3.8373	2.9996	3.0607	2.9996	3.0607
C3	1.5432	2.7658		2.5441	2.5441	3.7884	1.0988	1.0966	1.0966	2.8058	2.8058	2.7815	3.5071	2.7815	3.5071
C4	1.5417	2.8461	2.5441		2.5463	2.9709	2.7988	3.5045	2.7844	1.1002	2.8055	1.0956	1.0976	3.5031	2.7921
C5	1.5417	2.8461	2.5441	2.5463		2.9709	2.7988	2.7844	3.5045	2.8055	1.1002	3.5031	2.7921	1.0956	1.0976
H6	2.5012	1.3758	3.7884	2.9709	2.9709		4.6404	4.0694	4.0694	3.9864	3.9864	3.3061	2.6674	3.3061	2.6674
H7	2.1727	3.7728	1.0988	2.7988	2.7988	4.6404		1.7781	1.7781	2.6115	2.6115	3.1404	3.8106	3.1404	3.8106
H8	2.1934	2.9290	1.0966	3.5045	2.7844	4.0694	1.7781		1.7785	3.8154	3.1473	3.7880	4.3580	2.5721	3.7932
H9	2.1934	2.9290	1.0966	2.7844	3.5045	4.0694	1.7781	1.7785		3.1473	3.8154	2.5721	3.7932	3.7880	4.3580
H10	2.1771	3.8373	2.8058	1.1002	2.8055	3.9864	2.6115	3.8154	3.1473		2.6156	1.7812	1.7762	3.8138	3.1504
H11	2.1771	3.8373	2.8058	2.8055	1.1002	3.9864	2.6115	3.1473	3.8154	2.6156		3.8138	3.1504	1.7812	1.7762
H12	2.1883	2.9996	2.7815	1.0956	3.5031	3.3061	3.1404	3.7880	2.5721	1.7812	3.8138		1.7765	4.3481	3.7962
H13	2.1950	3.0607	3.5071	1.0976	2.7921	2.6674	3.8106	4.3580	3.7932	1.7762	3.1504	1.7765		3.7962	2.5884
H14	2.1883	2.9996	2.7815	3.5031	1.0956	3.3061	3.1404	2.5721	3.7880	3.8138	1.7812	4.3481	3.7962		1.7765
H15	2.1950	3.0607	3.5071	2.7921	1.0976	2.6674	3.8106	3.7932	4.3580	3.1504	1.7762	3.7962	2.5884	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.517	C1	C3	H7	109.496
C1	C3	H8	111.257	C1	C3	H9	111.257
C1	C4	H10	109.859	C1	C4	H12	111.011
C1	C4	H13	111.430	C1	C5	H11	109.859
C1	C5	H14	111.011	C1	C5	H15	111.430
S2	C1	C3	104.624	S2	C1	C4	109.201
S2	C1	C5	109.201	C3	C1	C4	111.115
C3	C1	C5	111.115	C4	C1	C5	111.341
H7	C3	H8	108.177	H7	C3	H9	108.177
H8	C3	H9	108.375	H10	C4	H12	108.414
H10	C4	H13	107.826	H11	C5	H14	108.414
H11	C5	H15	107.826	H12	C4	H13	108.191
H14	C5	H15	108.191

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

using model chemistry: B3LYP/SDD

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	-0.059
2	S	-0.047
3	C	-0.611
4	C	-0.596
5	C	-0.596
6	H	0.070
7	H	0.193
8	H	0.216
9	H	0.216
10	H	0.188
11	H	0.188
12	H	0.220
13	H	0.198
14	H	0.220
15	H	0.198

	x	y	z	Total
	1.811	-0.942	0.000	2.041
CHELPG
AIM
ESP

	x	y	z
x	10.117	0.190	0.000
y	0.190	8.445	0.000
z	0.000	0.000	7.329

<r²>	170.321
(<r²>)^1/2	13.051

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

using model chemistry: B3LYP/SDD

States and conformations

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