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	hartrees
Energy at 0K	-556.335793
Energy at 298.15K	-556.346553
HF Energy	-556.084165
Nuclear repulsion energy	243.504798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3142	26.20
2	A'	3123	3123	33.74
3	A'	3114	3114	36.73
4	A'	3048	3048	26.48
5	A'	3039	3039	35.26
6	A'	2692	2692	5.31
7	A'	1505	1505	6.44
8	A'	1489	1489	9.39
9	A'	1476	1476	0.01
10	A'	1421	1421	0.82
11	A'	1391	1391	10.08
12	A'	1261	1261	0.53
13	A'	1192	1192	40.67
14	A'	1055	1055	1.19
15	A'	946	946	0.27
16	A'	867	867	2.59
17	A'	830	830	1.99
18	A'	587	587	5.71
19	A'	398	398	0.94
20	A'	369	369	0.27
21	A'	300	300	0.34
22	A'	284	284	0.53
23	A"	3140	3140	25.38
24	A"	3134	3134	5.86
25	A"	3110	3110	1.04
26	A"	3035	3035	18.24
27	A"	1491	1491	8.04
28	A"	1472	1472	0.05
29	A"	1464	1464	0.01
30	A"	1392	1392	11.19
31	A"	1248	1248	2.32
32	A"	1046	1046	0.17
33	A"	963	963	0.01
34	A"	939	939	0.05
35	A"	403	403	0.31
36	A"	302	302	1.13
37	A"	280	280	0.10
38	A"	239	239	4.62
39	A"	192	192	9.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.356	-0.008	0.000
S2	-1.511	0.092	0.000
C3	0.838	1.448	0.000
C4	0.838	-0.733	1.261
C5	0.838	-0.733	-1.261
H6	-1.741	-1.243	0.000
H7	1.937	1.470	0.000
H8	0.484	1.984	-0.891
H9	0.484	1.984	0.891
H10	1.938	-0.759	1.280
H11	1.938	-0.759	-1.280
H12	0.484	-0.225	2.167
H13	0.474	-1.770	1.286
H14	0.484	-0.225	-2.167
H15	0.474	-1.770	-1.286

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8700	1.5342	1.5324	1.5324	2.4335	2.1646	2.1864	2.1864	2.1694	2.1694	2.1815	2.1840	2.1815	2.1840
S2	1.8700		2.7121	2.7907	2.7907	1.3543	3.7133	2.8903	2.8903	3.7766	3.7766	2.9626	3.0101	2.9626	3.0101
C3	1.5342	2.7121		2.5201	2.5201	3.7269	1.0997	1.0983	1.0983	2.7795	2.7795	2.7603	3.4845	2.7603	3.4845
C4	1.5324	2.7907	2.5201		2.5229	2.9155	2.7669	3.4846	2.7651	1.1013	2.7702	1.0971	1.0986	3.4839	2.7742
C5	1.5324	2.7907	2.5201	2.5229		2.9155	2.7669	2.7651	3.4846	2.7702	1.1013	3.4839	2.7742	1.0971	1.0986
H6	2.4335	1.3543	3.7269	2.9155	2.9155		4.5703	4.0194	4.0194	3.9257	3.9257	3.2686	2.6150	3.2686	2.6150
H7	2.1646	3.7133	1.0997	2.7669	2.7669	4.5703		1.7803	1.7803	2.5713	2.5713	3.1111	3.7805	3.1111	3.7805
H8	2.1864	2.8903	1.0983	3.4846	2.7651	4.0194	1.7803		1.7824	3.7892	3.1294	3.7723	4.3395	2.5505	3.7745
H9	2.1864	2.8903	1.0983	2.7651	3.4846	4.0194	1.7803	1.7824		3.1294	3.7892	2.5505	3.7745	3.7723	4.3395
H10	2.1694	3.7766	2.7795	1.1013	2.7702	3.9257	2.5713	3.7892	3.1294		2.5610	1.7851	1.7791	3.7796	3.1229
H11	2.1694	3.7766	2.7795	2.7702	1.1013	3.9257	2.5713	3.1294	3.7892	2.5610		3.7796	3.1229	1.7851	1.7791
H12	2.1815	2.9626	2.7603	1.0971	3.4839	3.2686	3.1111	3.7723	2.5505	1.7851	3.7796		1.7787	4.3339	3.7830
H13	2.1840	3.0101	3.4845	1.0986	2.7742	2.6150	3.7805	4.3395	3.7745	1.7791	3.1229	1.7787		3.7830	2.5722
H14	2.1815	2.9626	2.7603	3.4839	1.0971	3.2686	3.1111	2.5505	3.7723	3.7796	1.7851	4.3339	3.7830		1.7787
H15	2.1840	3.0101	3.4845	2.7742	1.0986	2.6150	3.7805	3.7745	4.3395	3.1229	1.7791	3.7830	2.5722	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.700	C1	C3	H7	109.426
C1	C3	H8	111.233	C1	C3	H9	111.233
C1	C4	H10	109.838	C1	C4	H12	111.035
C1	C4	H13	111.147	C1	C5	H11	109.838
C1	C5	H14	111.035	C1	C5	H15	111.147
S2	C1	C3	105.200	S2	C1	C4	109.816
S2	C1	C5	109.816	C3	C1	C4	110.526
C3	C1	C5	110.526	C4	C1	C5	110.810
H7	C3	H8	108.187	H7	C3	H9	108.187
H8	C3	H9	108.477	H10	C4	H12	108.585
H10	C4	H13	107.938	H11	C5	H14	108.585
H11	C5	H15	107.938	H12	C4	H13	108.202
H14	C5	H15	108.202

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

using model chemistry: B2PLYP/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	-2.200
2	S	0.113
3	C	1.183
4	C	1.263
5	C	1.263
6	H	0.038
7	H	-0.156
8	H	-0.198
9	H	-0.198
10	H	-0.139
11	H	-0.139
12	H	-0.170
13	H	-0.244
14	H	-0.170
15	H	-0.244

	x	y	z	Total
	1.606	-0.693	0.000	1.749
CHELPG
AIM
ESP

<r²>	166.925
(<r²>)^1/2	12.920

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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