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	hartrees
Energy at 0K	-556.313990
Energy at 298.15K	-556.324513
HF Energy	-556.313990
Nuclear repulsion energy	243.682727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3048	3014	22.22
2	A'	3031	2997	24.29
3	A'	3021	2988	35.92
4	A'	2963	2930	24.35
5	A'	2953	2920	38.22
6	A'	2602	2572	4.96
7	A'	1459	1443	7.48
8	A'	1443	1426	10.50
9	A'	1431	1415	0.10
10	A'	1371	1356	1.06
11	A'	1343	1327	11.92
12	A'	1211	1197	1.33
13	A'	1148	1135	41.41
14	A'	1021	1009	1.19
15	A'	914	904	0.31
16	A'	836	826	1.97
17	A'	798	790	1.33
18	A'	565	559	4.61
19	A'	377	373	0.69
20	A'	349	345	0.37
21	A'	282	279	0.28
22	A'	268	265	0.49
23	A"	3046	3012	19.73
24	A"	3041	3007	6.99
25	A"	3017	2983	1.17
26	A"	2949	2916	18.78
27	A"	1445	1428	9.24
28	A"	1427	1411	0.10
29	A"	1417	1401	0.01
30	A"	1343	1328	13.26
31	A"	1200	1186	3.55
32	A"	1010	999	0.21
33	A"	932	922	0.01
34	A"	905	895	0.04
35	A"	383	379	0.31
36	A"	288	285	1.66
37	A"	265	262	0.06
38	A"	237	234	3.49
39	A"	194	192	8.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.356	-0.012	0.000
S2	-1.507	0.099	0.000
C3	0.835	1.444	0.000
C4	0.835	-0.736	1.261
C5	0.835	-0.736	-1.261
H6	-1.742	-1.238	0.000
H7	1.935	1.469	0.000
H8	0.482	1.981	-0.891
H9	0.482	1.981	0.891
H10	1.937	-0.762	1.285
H11	1.937	-0.762	-1.285
H12	0.480	-0.230	2.168
H13	0.474	-1.774	1.286
H14	0.480	-0.230	-2.168
H15	0.474	-1.774	-1.286

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8667	1.5334	1.5312	1.5312	2.4295	2.1650	2.1871	2.1871	2.1702	2.1702	2.1823	2.1845	2.1823	2.1845
S2	1.8667		2.7014	2.7884	2.7884	1.3568	3.7050	2.8798	2.8798	3.7751	3.7751	2.9591	3.0146	2.9591	3.0146
C3	1.5334	2.7014		2.5193	2.5193	3.7193	1.1002	1.0988	1.0988	2.7803	2.7803	2.7619	3.4847	2.7619	3.4847
C4	1.5312	2.7884	2.5193		2.5226	2.9124	2.7685	3.4847	2.7652	1.1021	2.7742	1.0976	1.0991	3.4846	2.7741
C5	1.5312	2.7884	2.5193	2.5226		2.9124	2.7685	2.7652	3.4847	2.7742	1.1021	3.4846	2.7741	1.0976	1.0991
H6	2.4295	1.3568	3.7193	2.9124	2.9124		4.5656	4.0122	4.0122	3.9253	3.9253	3.2637	2.6176	3.2637	2.6176
H7	2.1650	3.7050	1.1002	2.7685	2.7685	4.5656		1.7801	1.7801	2.5741	2.5741	3.1149	3.7824	3.1149	3.7824
H8	2.1871	2.8798	1.0988	3.4847	2.7652	4.0122	1.7801		1.7826	3.7913	3.1295	3.7744	4.3408	2.5528	3.7760
H9	2.1871	2.8798	1.0988	2.7652	3.4847	4.0122	1.7801	1.7826		3.1295	3.7913	2.5528	3.7760	3.7744	4.3408
H10	2.1702	3.7751	2.7803	1.1021	2.7742	3.9253	2.5741	3.7913	3.1295		2.5694	1.7847	1.7789	3.7849	3.1261
H11	2.1702	3.7751	2.7803	2.7742	1.1021	3.9253	2.5741	3.1295	3.7913	2.5694		3.7849	3.1261	1.7847	1.7789
H12	2.1823	2.9591	2.7619	1.0976	3.4846	3.2637	3.1149	3.7744	2.5528	1.7847	3.7849		1.7787	4.3357	3.7834
H13	2.1845	3.0146	3.4847	1.0991	2.7741	2.6176	3.7824	4.3408	3.7760	1.7789	3.1261	1.7787		3.7834	2.5718
H14	2.1823	2.9591	2.7619	3.4846	1.0976	3.2637	3.1149	2.5528	3.7744	3.7849	1.7847	4.3357	3.7834		1.7787
H15	2.1845	3.0146	3.4847	2.7741	1.0991	2.6176	3.7824	3.7760	4.3408	3.1261	1.7789	3.7834	2.5718	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.540	C1	C3	H7	109.485
C1	C3	H8	111.316	C1	C3	H9	111.316
C1	C4	H10	109.932	C1	C4	H12	111.149
C1	C4	H13	111.240	C1	C5	H11	109.932
C1	C5	H14	111.149	C1	C5	H15	111.240
S2	C1	C3	104.789	S2	C1	C4	109.900
S2	C1	C5	109.900	C3	C1	C4	110.582
C3	C1	C5	110.582	C4	C1	C5	110.918
H7	C3	H8	108.095	H7	C3	H9	108.095
H8	C3	H9	108.425	H10	C4	H12	108.447
H10	C4	H13	107.832	H11	C5	H14	108.447
H11	C5	H15	107.832	H12	C4	H13	108.132
H14	C5	H15	108.132

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

using model chemistry: PBEPBEultrafine/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	1.280
2	S	-0.453
3	C	-0.913
4	C	-0.879
5	C	-0.879
6	H	0.032
7	H	0.164
8	H	0.207
9	H	0.207
10	H	0.188
11	H	0.188
12	H	0.222
13	H	0.206
14	H	0.222
15	H	0.206

	x	y	z	Total
	1.591	-0.660	0.000	1.722
CHELPG
AIM
ESP

	x	y	z
x	12.558	0.078	0.000
y	0.078	11.003	0.000
z	0.000	0.000	11.067

<r²>	166.424
(<r²>)^1/2	12.901

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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