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	hartrees
Energy at 0K	-556.678958
Energy at 298.15K	-556.689573
HF Energy	-556.678958
Nuclear repulsion energy	244.048078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3009	27.79
2	A'	3100	2992	29.47
3	A'	3089	2981	45.94
4	A'	3028	2922	25.35
5	A'	3019	2913	39.93
6	A'	2693	2599	9.21
7	A'	1522	1469	4.37
8	A'	1508	1455	6.53
9	A'	1494	1442	0.29
10	A'	1431	1381	0.04
11	A'	1400	1351	4.50
12	A'	1252	1209	0.96
13	A'	1193	1151	42.41
14	A'	1058	1021	1.65
15	A'	935	902	0.42
16	A'	875	844	3.50
17	A'	815	787	2.06
18	A'	577	556	5.91
19	A'	368	355	0.99
20	A'	347	335	0.32
21	A'	280	270	0.32
22	A'	265	256	0.62
23	A"	3117	3007	27.84
24	A"	3111	3003	7.24
25	A"	3085	2977	1.56
26	A"	3015	2909	20.68
27	A"	1510	1457	5.89
28	A"	1491	1439	0.19
29	A"	1483	1431	0.01
30	A"	1401	1352	4.20
31	A"	1240	1196	4.07
32	A"	1046	1009	0.05
33	A"	959	926	0.01
34	A"	928	895	0.07
35	A"	377	364	0.98
36	A"	295	285	8.47
37	A"	266	257	0.93
38	A"	259	250	5.72
39	A"	210	203	2.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.348	-0.012	0.000
S2	-1.501	0.098	0.000
C3	0.833	1.446	0.000
C4	0.833	-0.737	1.264
C5	0.833	-0.737	-1.264
H6	-1.734	-1.227	0.000
H7	1.929	1.463	0.000
H8	0.482	1.981	-0.888
H9	0.482	1.981	0.888
H10	1.930	-0.763	1.281
H11	1.930	-0.763	-1.281
H12	0.482	-0.229	2.166
H13	0.472	-1.771	1.290
H14	0.482	-0.229	-2.166
H15	0.472	-1.771	-1.290

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8523	1.5366	1.5356	1.5356	2.4105	2.1619	2.1863	2.1863	2.1699	2.1699	2.1815	2.1846	2.1815	2.1846
S2	1.8523		2.6954	2.7823	2.7823	1.3450	3.6913	2.8758	2.8758	3.7622	3.7622	2.9552	3.0079	2.9552	3.0079
C3	1.5366	2.6954		2.5227	2.5227	3.7059	1.0957	1.0946	1.0946	2.7794	2.7794	2.7611	3.4845	2.7611	3.4845
C4	1.5356	2.7823	2.5227		2.5276	2.9026	2.7639	3.4848	2.7666	1.0976	2.7717	1.0935	1.0950	3.4853	2.7786
C5	1.5356	2.7823	2.5227	2.5276		2.9026	2.7639	2.7666	3.4848	2.7717	1.0976	3.4853	2.7786	1.0935	1.0950
H6	2.4105	1.3450	3.7059	2.9026	2.9026		4.5442	3.9991	3.9991	3.9091	3.9091	3.2556	2.6125	3.2556	2.6125
H7	2.1619	3.6913	1.0957	2.7639	2.7639	4.5442		1.7745	1.7745	2.5684	2.5684	3.1065	3.7740	3.1065	3.7740
H8	2.1863	2.8758	1.0946	3.4848	2.7666	3.9991	1.7745		1.7762	3.7859	3.1274	3.7706	4.3384	2.5536	3.7734
H9	2.1863	2.8758	1.0946	2.7666	3.4848	3.9991	1.7745	1.7762		3.1274	3.7859	2.5536	3.7734	3.7706	4.3384
H10	2.1699	3.7622	2.7794	1.0976	2.7717	3.9091	2.5684	3.7859	3.1274		2.5627	1.7789	1.7725	3.7774	3.1232
H11	2.1699	3.7622	2.7794	2.7717	1.0976	3.9091	2.5684	3.1274	3.7859	2.5627		3.7774	3.1232	1.7789	1.7725
H12	2.1815	2.9552	2.7611	1.0935	3.4853	3.2556	3.1065	3.7706	2.5536	1.7789	3.7774		1.7730	4.3329	3.7847
H13	2.1846	3.0079	3.4845	1.0950	2.7786	2.6125	3.7740	4.3384	3.7734	1.7725	3.1232	1.7730		3.7847	2.5803
H14	2.1815	2.9552	2.7611	3.4853	1.0935	3.2556	3.1065	2.5536	3.7706	3.7774	1.7789	4.3329	3.7847		1.7730
H15	2.1846	3.0079	3.4845	2.7786	1.0950	2.6125	3.7740	3.7734	4.3384	3.1232	1.7725	3.7847	2.5803	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.574	C1	C3	H7	109.285
C1	C3	H8	111.277	C1	C3	H9	111.277
C1	C4	H10	109.865	C1	C4	H12	111.025
C1	C4	H13	111.189	C1	C5	H11	109.865
C1	C5	H14	111.025	C1	C5	H15	111.189
S2	C1	C3	105.000	S2	C1	C4	110.068
S2	C1	C5	110.068	C3	C1	C4	110.395
C3	C1	C5	110.395	C4	C1	C5	110.770
H7	C3	H8	108.222	H7	C3	H9	108.222
H8	C3	H9	108.459	H10	C4	H12	108.560
H10	C4	H13	107.881	H11	C5	H14	108.560
H11	C5	H15	107.881	H12	C4	H13	108.223
H14	C5	H15	108.223

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

using model chemistry: TPSSh/6-31G(2df,p)

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	0.172
2	S	-0.291
3	C	-0.451
4	C	-0.439
5	C	-0.439
6	H	0.157
7	H	0.140
8	H	0.152
9	H	0.152
10	H	0.134
11	H	0.134
12	H	0.152
13	H	0.136
14	H	0.152
15	H	0.136

	x	y	z	Total
	1.655	-0.750	0.000	1.817
CHELPG
AIM
ESP

	x	y	z
x	10.410	0.092	0.000
y	0.092	8.942	0.000
z	0.000	0.000	8.545

<r²>	165.338
(<r²>)^1/2	12.858

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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