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	hartrees
Energy at 0K	-556.617297
Energy at 298.15K
HF Energy	-556.617297
Nuclear repulsion energy	245.602566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	2992	18.35
2	A'	3117	2977	22.70
3	A'	3110	2970	27.10
4	A'	3044	2907	19.95
5	A'	3038	2901	26.88
6	A'	2734	2611	4.45
7	A'	1515	1447	6.97
8	A'	1502	1435	9.97
9	A'	1487	1421	0.30
10	A'	1431	1367	1.00
11	A'	1401	1338	11.06
12	A'	1269	1212	0.28
13	A'	1208	1154	39.93
14	A'	1061	1014	1.57
15	A'	953	910	0.46
16	A'	867	828	2.66
17	A'	845	807	1.85
18	A'	611	584	4.01
19	A'	394	377	0.88
20	A'	373	356	0.09
21	A'	295	282	0.56
22	A'	275	263	0.36
23	A"	3131	2991	18.20
24	A"	3128	2987	2.83
25	A"	3106	2966	0.71
26	A"	3035	2898	14.38
27	A"	1503	1436	8.57
28	A"	1482	1415	0.18
29	A"	1476	1410	0.01
30	A"	1403	1340	11.93
31	A"	1257	1201	2.30
32	A"	1054	1007	0.28
33	A"	970	927	0.00
34	A"	949	906	0.14
35	A"	402	384	0.21
36	A"	302	289	0.33
37	A"	280	267	0.00
38	A"	218	208	0.14
39	A"	266i	254i	15.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.344	-0.009	0.000
S2	-1.495	0.092	0.000
C3	0.830	1.439	0.000
C4	0.830	-0.729	1.253
C5	0.830	-0.729	-1.253
H6	-1.719	-1.232	0.000
H7	1.921	1.455	0.000
H8	0.480	1.970	-0.885
H9	0.480	1.970	0.885
H10	1.923	-0.754	1.265
H11	1.923	-0.754	-1.265
H12	0.483	-0.221	2.151
H13	0.468	-1.757	1.277
H14	0.483	-0.221	-2.151
H15	0.468	-1.757	-1.277

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8419	1.5265	1.5242	1.5242	2.3989	2.1512	2.1715	2.1715	2.1553	2.1553	2.1664	2.1688	2.1664	2.1688
S2	1.8419		2.6868	2.7652	2.7652	1.3421	3.6781	2.8652	2.8652	3.7406	3.7406	2.9388	2.9835	2.9388	2.9835
C3	1.5265	2.6868		2.5031	2.5031	3.6918	1.0915	1.0902	1.0902	2.7566	2.7566	2.7394	3.4604	2.7394	3.4604
C4	1.5242	2.7652	2.5031		2.5052	2.8847	2.7434	3.4603	2.7455	1.0929	2.7443	1.0891	1.0906	3.4592	2.7549
C5	1.5242	2.7652	2.5031	2.5052		2.8847	2.7434	2.7455	3.4603	2.7443	1.0929	3.4592	2.7549	1.0891	1.0906
H6	2.3989	1.3421	3.6918	2.8847	2.8847		4.5245	3.9833	3.9833	3.8848	3.8848	3.2401	2.5869	3.2401	2.5869
H7	2.1512	3.6781	1.0915	2.7434	2.7434	4.5245		1.7686	1.7686	2.5446	2.5446	3.0834	3.7495	3.0834	3.7495
H8	2.1715	2.8652	1.0902	3.4603	2.7455	3.9833	1.7686		1.7707	3.7577	3.1050	3.7446	4.3087	2.5304	3.7472
H9	2.1715	2.8652	1.0902	2.7455	3.4603	3.9833	1.7686	1.7707		3.1050	3.7577	2.5304	3.7472	3.7446	4.3087
H10	2.1553	3.7406	2.7566	1.0929	2.7443	3.8848	2.5446	3.7577	3.1050		2.5296	1.7729	1.7672	3.7454	3.0960
H11	2.1553	3.7406	2.7566	2.7443	1.0929	3.8848	2.5446	3.1050	3.7577	2.5296		3.7454	3.0960	1.7729	1.7672
H12	2.1664	2.9388	2.7394	1.0891	3.4592	3.2401	3.0834	3.7446	2.5304	1.7729	3.7454		1.7672	4.3030	3.7571
H13	2.1688	2.9835	3.4604	1.0906	2.7549	2.5869	3.7495	4.3087	3.7472	1.7672	3.0960	1.7672		3.7571	2.5547
H14	2.1664	2.9388	2.7394	3.4592	1.0891	3.2401	3.0834	2.5304	3.7446	3.7454	1.7729	4.3030	3.7571		1.7672
H15	2.1688	2.9835	3.4604	2.7549	1.0906	2.5869	3.7495	3.7472	4.3087	3.0960	1.7672	3.7571	2.5547	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.517	C1	C3	H7	109.386
C1	C3	H8	111.072	C1	C3	H9	111.072
C1	C4	H10	109.783	C1	C4	H12	110.889
C1	C4	H13	110.998	C1	C5	H11	109.783
C1	C5	H14	110.889	C1	C5	H15	110.998
S2	C1	C3	105.431	S2	C1	C4	110.110
S2	C1	C5	110.110	C3	C1	C4	110.273
C3	C1	C5	110.273	C4	C1	C5	110.531
H7	C3	H8	108.313	H7	C3	H9	108.313
H8	C3	H9	108.601	H10	C4	H12	108.681
H10	C4	H13	108.068	H11	C5	H14	108.681
H11	C5	H15	108.068	H12	C4	H13	108.341
H14	C5	H15	108.341

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

using model chemistry: M06-2X/cc-pVTZ

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	-0.075
2	S	-0.159
3	C	-0.386
4	C	-0.369
5	C	-0.369
6	H	0.109
7	H	0.133
8	H	0.146
9	H	0.146
10	H	0.131
11	H	0.131
12	H	0.146
13	H	0.135
14	H	0.146
15	H	0.135

	x	y	z	Total
	1.522	-0.710	0.000	1.679
CHELPG
AIM
ESP

	x	y	z
x	11.201	0.096	0.000
y	0.096	9.725	0.000
z	0.000	0.000	9.222

<r²>	164.023
(<r²>)^1/2	12.807

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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