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	hartrees
Energy at 0K	-556.577694
Energy at 298.15K	-556.588411
HF Energy	-556.577694
Nuclear repulsion energy	243.976577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3025	24.97
2	A'	3118	3008	30.04
3	A'	3108	2998	37.56
4	A'	3039	2932	25.77
5	A'	3030	2923	35.59
6	A'	2683	2588	5.35
7	A'	1488	1435	6.90
8	A'	1473	1420	9.69
9	A'	1458	1406	0.09
10	A'	1407	1357	1.30
11	A'	1378	1329	12.71
12	A'	1253	1209	0.76
13	A'	1180	1139	44.62
14	A'	1044	1007	1.37
15	A'	938	905	0.36
16	A'	865	834	2.36
17	A'	829	800	1.57
18	A'	589	568	5.21
19	A'	393	379	0.81
20	A'	366	353	0.43
21	A'	294	284	0.38
22	A'	279	269	0.47
23	A"	3135	3024	23.01
24	A"	3129	3018	6.46
25	A"	3104	2994	0.95
26	A"	3026	2919	18.94
27	A"	1475	1422	8.34
28	A"	1454	1403	0.09
29	A"	1445	1394	0.00
30	A"	1378	1330	14.18
31	A"	1241	1197	2.82
32	A"	1036	999	0.26
33	A"	952	919	0.01
34	A"	932	899	0.13
35	A"	399	385	0.30
36	A"	298	288	1.54
37	A"	276	266	0.12
38	A"	240	232	6.58
39	A"	198	191	7.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.357	-0.010	0.000
S2	-1.505	0.095	0.000
C3	0.834	1.444	0.000
C4	0.834	-0.733	1.259
C5	0.834	-0.733	-1.259
H6	-1.743	-1.241	0.000
H7	1.934	1.471	0.000
H8	0.481	1.981	-0.891
H9	0.481	1.981	0.891
H10	1.935	-0.759	1.284
H11	1.935	-0.759	-1.284
H12	0.478	-0.226	2.165
H13	0.473	-1.770	1.284
H14	0.478	-0.226	-2.165
H15	0.473	-1.770	-1.284

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8649	1.5307	1.5286	1.5286	2.4342	2.1634	2.1845	2.1845	2.1681	2.1681	2.1791	2.1822	2.1791	2.1822
S2	1.8649		2.7007	2.7827	2.7827	1.3563	3.7039	2.8799	2.8799	3.7699	3.7699	2.9538	3.0070	2.9538	3.0070
C3	1.5307	2.7007		2.5153	2.5153	3.7219	1.0997	1.0982	1.0982	2.7779	2.7779	2.7576	3.4805	2.7576	3.4805
C4	1.5286	2.7827	2.5153		2.5188	2.9134	2.7665	3.4803	2.7616	1.1013	2.7716	1.0971	1.0985	3.4799	2.7708
C5	1.5286	2.7827	2.5153	2.5188		2.9134	2.7665	2.7616	3.4803	2.7716	1.1013	3.4799	2.7708	1.0971	1.0985
H6	2.4342	1.3563	3.7219	2.9134	2.9134		4.5688	4.0145	4.0145	3.9257	3.9257	3.2639	2.6163	3.2639	2.6163
H7	2.1634	3.7039	1.0997	2.7665	2.7665	4.5688		1.7788	1.7788	2.5738	2.5738	3.1121	3.7801	3.1121	3.7801
H8	2.1845	2.8799	1.0982	3.4803	2.7616	4.0145	1.7788		1.7812	3.7885	3.1271	3.7693	4.3361	2.5485	3.7718
H9	2.1845	2.8799	1.0982	2.7616	3.4803	4.0145	1.7788	1.7812		3.1271	3.7885	2.5485	3.7718	3.7693	4.3361
H10	2.1681	3.7699	2.7779	1.1013	2.7716	3.9257	2.5738	3.7885	3.1271		2.5682	1.7836	1.7771	3.7817	3.1234
H11	2.1681	3.7699	2.7779	2.7716	1.1013	3.9257	2.5738	3.1271	3.7885	2.5682		3.7817	3.1234	1.7836	1.7771
H12	2.1791	2.9538	2.7576	1.0971	3.4799	3.2639	3.1121	3.7693	2.5485	1.7836	3.7817		1.7776	4.3299	3.7793
H13	2.1822	3.0070	3.4805	1.0985	2.7708	2.6163	3.7801	4.3361	3.7718	1.7771	3.1234	1.7776		3.7793	2.5689
H14	2.1791	2.9538	2.7576	3.4799	1.0971	3.2639	3.1121	2.5485	3.7693	3.7817	1.7836	4.3299	3.7793		1.7776
H15	2.1822	3.0070	3.4805	2.7708	1.0985	2.6163	3.7801	3.7718	4.3361	3.1234	1.7771	3.7793	2.5689	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.903	C1	C3	H7	109.573
C1	C3	H8	111.332	C1	C3	H9	111.332
C1	C4	H10	109.993	C1	C4	H12	111.120
C1	C4	H13	111.272	C1	C5	H11	109.993
C1	C5	H14	111.120	C1	C5	H15	111.272
S2	C1	C3	104.950	S2	C1	C4	109.777
S2	C1	C5	109.777	C3	C1	C4	110.609
C3	C1	C5	110.609	C4	C1	C5	110.952
H7	C3	H8	108.056	H7	C3	H9	108.056
H8	C3	H9	108.377	H10	C4	H12	108.456
H10	C4	H13	107.771	H11	C5	H14	108.456
H11	C5	H15	107.771	H12	C4	H13	108.116
H14	C5	H15	108.116

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

using model chemistry: B3PW91/aug-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	-2.093
2	S	0.029
3	C	1.013
4	C	1.112
5	C	1.112
6	H	0.084
7	H	-0.113
8	H	-0.153
9	H	-0.153
10	H	-0.090
11	H	-0.090
12	H	-0.127
13	H	-0.202
14	H	-0.127
15	H	-0.202

	x	y	z	Total
	1.642	-0.707	0.000	1.787
CHELPG
AIM
ESP

	x	y	z
x	12.050	0.090	0.000
y	0.090	10.532	0.000
z	0.000	0.000	10.494

<r²>	165.819
(<r²>)^1/2	12.877

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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