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	hartrees
Energy at 0K	-556.619676
Energy at 298.15K
HF Energy	-556.619676
Nuclear repulsion energy	245.629898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	2993	17.40
2	A'	3116	2978	21.63
3	A'	3109	2971	26.47
4	A'	3044	2909	19.60
5	A'	3038	2903	26.64
6	A'	2734	2613	3.09
7	A'	1515	1448	7.07
8	A'	1501	1435	10.33
9	A'	1487	1421	0.26
10	A'	1429	1366	1.00
11	A'	1399	1337	11.25
12	A'	1268	1212	0.26
13	A'	1207	1153	41.82
14	A'	1061	1014	1.49
15	A'	952	910	0.54
16	A'	866	828	2.46
17	A'	844	806	1.66
18	A'	610	583	3.92
19	A'	393	376	0.75
20	A'	373	356	0.11
21	A'	296	283	0.52
22	A'	276	264	0.36
23	A"	3130	2992	17.58
24	A"	3127	2988	2.70
25	A"	3105	2967	0.49
26	A"	3034	2900	14.13
27	A"	1502	1436	8.95
28	A"	1481	1415	0.09
29	A"	1475	1410	0.00
30	A"	1401	1339	12.95
31	A"	1256	1201	1.94
32	A"	1054	1007	0.39
33	A"	969	926	0.00
34	A"	948	906	0.12
35	A"	401	384	0.15
36	A"	302	289	0.32
37	A"	279	267	0.00
38	A"	219	209	0.11
39	A"	259i	248i	14.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	-0.008	0.000
S2	-1.494	0.091	0.000
C3	0.830	1.439	0.000
C4	0.830	-0.729	1.252
C5	0.830	-0.729	-1.252
H6	-1.720	-1.232	0.000
H7	1.921	1.454	0.000
H8	0.480	1.970	-0.885
H9	0.480	1.970	0.885
H10	1.922	-0.755	1.263
H11	1.922	-0.755	-1.263
H12	0.484	-0.220	2.151
H13	0.466	-1.756	1.277
H14	0.484	-0.220	-2.151
H15	0.466	-1.756	-1.277

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8419	1.5263	1.5240	1.5240	2.3998	2.1504	2.1712	2.1712	2.1543	2.1543	2.1661	2.1684	2.1661	2.1684
S2	1.8419		2.6867	2.7646	2.7646	1.3419	3.6776	2.8651	2.8651	3.7397	3.7397	2.9394	2.9813	2.9394	2.9813
C3	1.5263	2.6867		2.5032	2.5032	3.6922	1.0915	1.0902	1.0902	2.7569	2.7569	2.7384	3.4602	2.7384	3.4602
C4	1.5240	2.7646	2.5032		2.5048	2.8849	2.7430	3.4602	2.7454	1.0928	2.7423	1.0891	1.0905	3.4587	2.7548
C5	1.5240	2.7646	2.5032	2.5048		2.8849	2.7430	2.7454	3.4602	2.7423	1.0928	3.4587	2.7548	1.0891	1.0905
H6	2.3998	1.3419	3.6922	2.8849	2.8849		4.5245	3.9835	3.9835	3.8842	3.8842	3.2418	2.5855	3.2418	2.5855
H7	2.1504	3.6776	1.0915	2.7430	2.7430	4.5245		1.7687	1.7687	2.5446	2.5446	3.0815	3.7492	3.0815	3.7492
H8	2.1712	2.8651	1.0902	3.4602	2.7454	3.9835	1.7687		1.7709	3.7576	3.1059	3.7437	4.3081	2.5291	3.7463
H9	2.1712	2.8651	1.0902	2.7454	3.4602	3.9835	1.7687	1.7709		3.1059	3.7576	2.5291	3.7463	3.7437	4.3081
H10	2.1543	3.7397	2.7569	1.0928	2.7423	3.8842	2.5446	3.7576	3.1059		2.5257	1.7730	1.7675	3.7430	3.0947
H11	2.1543	3.7397	2.7569	2.7423	1.0928	3.8842	2.5446	3.1059	3.7576	2.5257		3.7430	3.0947	1.7730	1.7675
H12	2.1661	2.9394	2.7384	1.0891	3.4587	3.2418	3.0815	3.7437	2.5291	1.7730	3.7430		1.7675	4.3025	3.7572
H13	2.1684	2.9813	3.4602	1.0905	2.7548	2.5855	3.7492	4.3081	3.7463	1.7675	3.0947	1.7675		3.7572	2.5549
H14	2.1661	2.9394	2.7384	3.4587	1.0891	3.2418	3.0815	2.5291	3.7437	3.7430	1.7730	4.3025	3.7572		1.7675
H15	2.1684	2.9813	3.4602	2.7548	1.0905	2.5855	3.7492	3.7463	4.3081	3.0947	1.7675	3.7572	2.5549	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.570	C1	C3	H7	109.340
C1	C3	H8	111.065	C1	C3	H9	111.065
C1	C4	H10	109.722	C1	C4	H12	110.886
C1	C4	H13	110.980	C1	C5	H11	109.722
C1	C5	H14	110.886	C1	C5	H15	110.980
S2	C1	C3	105.433	S2	C1	C4	110.084
S2	C1	C5	110.084	C3	C1	C4	110.300
C3	C1	C5	110.300	C4	C1	C5	110.525
H7	C3	H8	108.330	H7	C3	H9	108.330
H8	C3	H9	108.630	H10	C4	H12	108.700
H10	C4	H13	108.105	H11	C5	H14	108.700
H11	C5	H15	108.105	H12	C4	H13	108.370
H14	C5	H15	108.370

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

using model chemistry: M06-2X/aug-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	1.270
2	S	-0.468
3	C	-1.214
4	C	-1.109
5	C	-1.109
6	H	0.115
7	H	0.250
8	H	0.284
9	H	0.284
10	H	0.254
11	H	0.254
12	H	0.307
13	H	0.289
14	H	0.307
15	H	0.289

	x	y	z	Total
	1.571	-0.687	0.000	1.715
CHELPG
AIM
ESP

	x	y	z
x	11.790	0.079	0.000
y	0.079	10.281	0.000
z	0.000	0.000	10.271

<r²>	164.064
(<r²>)^1/2	12.809

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

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

States and conformations

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