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	hartrees
Energy at 0K	-556.665882
Energy at 298.15K	-556.676600
HF Energy	-556.665882
Nuclear repulsion energy	245.314506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3135	23.79
2	A'	3121	3121	29.52
3	A'	3111	3111	37.23
4	A'	3046	3046	23.23
5	A'	3038	3038	33.59
6	A'	2743	2743	3.61
7	A'	1518	1518	8.80
8	A'	1499	1499	11.92
9	A'	1488	1488	0.10
10	A'	1432	1432	1.65
11	A'	1402	1402	12.17
12	A'	1264	1264	0.57
13	A'	1204	1204	41.18
14	A'	1062	1062	1.57
15	A'	947	947	0.64
16	A'	896	896	3.07
17	A'	836	836	1.12
18	A'	600	600	4.09
19	A'	398	398	0.81
20	A'	371	371	0.20
21	A'	294	294	0.72
22	A'	262	262	0.10
23	A"	3133	3133	23.61
24	A"	3128	3128	6.10
25	A"	3107	3107	0.64
26	A"	3035	3035	19.04
27	A"	1501	1501	10.75
28	A"	1482	1482	0.12
29	A"	1473	1473	0.01
30	A"	1405	1405	13.27
31	A"	1251	1251	2.70
32	A"	1048	1048	0.22
33	A"	972	972	0.00
34	A"	942	942	0.19
35	A"	406	406	0.29
36	A"	304	304	1.79
37	A"	265	265	1.36
38	A"	242	242	9.28
39	A"	185	185	3.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.343	-0.008	0.000
S2	-1.496	0.091	0.000
C3	0.831	1.441	0.000
C4	0.831	-0.730	1.254
C5	0.831	-0.730	-1.254
H6	-1.731	-1.228	0.000
H7	1.923	1.458	0.000
H8	0.483	1.975	-0.885
H9	0.483	1.975	0.885
H10	1.924	-0.755	1.268
H11	1.924	-0.755	-1.268
H12	0.485	-0.225	2.156
H13	0.471	-1.759	1.281
H14	0.485	-0.225	-2.156
H15	0.471	-1.759	-1.281

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8419	1.5291	1.5269	1.5269	2.4062	2.1548	2.1763	2.1763	2.1595	2.1595	2.1714	2.1734	2.1714	2.1734
S2	1.8419		2.6901	2.7677	2.7677	1.3398	3.6816	2.8724	2.8724	3.7440	3.7440	2.9450	2.9886	2.9450	2.9886
C3	1.5291	2.6901		2.5071	2.5071	3.6994	1.0919	1.0906	1.0906	2.7616	2.7616	2.7466	3.4660	2.7466	3.4660
C4	1.5269	2.7677	2.5071		2.5085	2.8952	2.7478	3.4661	2.7519	1.0933	2.7489	1.0895	1.0910	3.4646	2.7599
C5	1.5269	2.7677	2.5071	2.5085		2.8952	2.7478	2.7519	3.4661	2.7489	1.0933	3.4646	2.7599	1.0895	1.0910
H6	2.4062	1.3398	3.6994	2.8952	2.8952		4.5344	3.9932	3.9932	3.8968	3.8968	3.2502	2.6017	3.2502	2.6017
H7	2.1548	3.6816	1.0919	2.7478	2.7478	4.5344		1.7671	1.7671	2.5506	2.5506	3.0897	3.7548	3.0897	3.7548
H8	2.1763	2.8724	1.0906	3.4661	2.7519	3.9932	1.7671		1.7703	3.7637	3.1107	3.7535	4.3172	2.5408	3.7553
H9	2.1763	2.8724	1.0906	2.7519	3.4661	3.9932	1.7671	1.7703		3.1107	3.7637	2.5408	3.7553	3.7535	4.3172
H10	2.1595	3.7440	2.7616	1.0933	2.7489	3.8968	2.5506	3.7637	3.1107		2.5358	1.7717	1.7662	3.7514	3.1010
H11	2.1595	3.7440	2.7616	2.7489	1.0933	3.8968	2.5506	3.1107	3.7637	2.5358		3.7514	3.1010	1.7717	1.7662
H12	2.1714	2.9450	2.7466	1.0895	3.4646	3.2502	3.0897	3.7535	2.5408	1.7717	3.7514		1.7662	4.3118	3.7638
H13	2.1734	2.9886	3.4660	1.0910	2.7599	2.6017	3.7548	4.3172	3.7553	1.7662	3.1010	1.7662		3.7638	2.5620
H14	2.1714	2.9450	2.7466	3.4646	1.0895	3.2502	3.0897	2.5408	3.7535	3.7514	1.7717	4.3118	3.7638		1.7662
H15	2.1734	2.9886	3.4660	2.7599	1.0910	2.6017	3.7548	3.7553	4.3172	3.1010	1.7662	3.7638	2.5620	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	97.005	C1	C3	H7	109.467
C1	C3	H8	111.254	C1	C3	H9	111.254
C1	C4	H10	109.905	C1	C4	H12	111.080
C1	C4	H13	111.142	C1	C5	H11	109.905
C1	C5	H14	111.080	C1	C5	H15	111.142
S2	C1	C3	105.506	S2	C1	C4	110.134
S2	C1	C5	110.134	C3	C1	C4	110.250
C3	C1	C5	110.250	C4	C1	C5	110.459
H7	C3	H8	108.125	H7	C3	H9	108.125
H8	C3	H9	108.512	H10	C4	H12	108.518
H10	C4	H13	107.911	H11	C5	H14	108.518
H11	C5	H15	107.911	H12	C4	H13	108.184
H14	C5	H15	108.184

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	-0.469
2	S	-0.288
3	C	-0.299
4	C	-0.322
5	C	-0.322
6	H	0.150
7	H	0.179
8	H	0.176
9	H	0.176
10	H	0.176
11	H	0.176
12	H	0.170
13	H	0.164
14	H	0.170
15	H	0.164

	x	y	z	Total
	1.604	-0.701	0.000	1.750
CHELPG
AIM
ESP

	x	y	z
x	11.622	0.077	0.000
y	0.077	10.229	0.000
z	0.000	0.000	10.259

<r²>	164.309
(<r²>)^1/2	12.818

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

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