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	hartrees
Energy at 0K	-556.385430
Energy at 298.15K	-556.396203
HF Energy	-556.385430
Nuclear repulsion energy	245.010134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3013	24.72
2	A'	3122	2998	27.49
3	A'	3111	2988	41.87
4	A'	3046	2926	22.10
5	A'	3038	2917	33.76
6	A'	2706	2599	6.55
7	A'	1509	1449	8.95
8	A'	1495	1436	11.42
9	A'	1479	1421	0.65
10	A'	1424	1368	1.52
11	A'	1395	1340	15.00
12	A'	1264	1214	0.40
13	A'	1198	1151	47.64
14	A'	1057	1016	2.57
15	A'	948	910	0.66
16	A'	883	848	4.76
17	A'	838	805	1.46
18	A'	598	574	5.39
19	A'	389	374	1.11
20	A'	366	352	0.31
21	A'	297	285	0.28
22	A'	282	271	0.71
23	A"	3136	3012	23.72
24	A"	3131	3007	6.18
25	A"	3106	2983	0.68
26	A"	3034	2914	17.64
27	A"	1497	1438	9.07
28	A"	1475	1417	0.39
29	A"	1467	1409	0.06
30	A"	1396	1340	13.92
31	A"	1252	1202	3.41
32	A"	1048	1007	0.33
33	A"	963	925	0.01
34	A"	941	904	0.41
35	A"	398	382	0.30
36	A"	302	290	2.32
37	A"	280	269	0.04
38	A"	248	238	6.81
39	A"	205	197	11.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.350	-0.010	0.000
S2	-1.498	0.094	0.000
C3	0.831	1.439	0.000
C4	0.831	-0.730	1.255
C5	0.831	-0.730	-1.255
H6	-1.728	-1.234	0.000
H7	1.925	1.461	0.000
H8	0.480	1.973	-0.887
H9	0.480	1.973	0.887
H10	1.927	-0.754	1.276
H11	1.927	-0.754	-1.276
H12	0.478	-0.225	2.157
H13	0.474	-1.764	1.282
H14	0.478	-0.225	-2.157
H15	0.474	-1.764	-1.282

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8513	1.5269	1.5250	1.5250	2.4119	2.1557	2.1768	2.1768	2.1608	2.1608	2.1714	2.1757	2.1714	2.1757
S2	1.8513		2.6897	2.7716	2.7716	1.3479	3.6866	2.8693	2.8693	3.7524	3.7524	2.9427	2.9975	2.9427	2.9975
C3	1.5269	2.6897		2.5062	2.5062	3.7006	1.0946	1.0933	1.0933	2.7639	2.7639	2.7472	3.4681	2.7472	3.4681
C4	1.5250	2.7716	2.5062		2.5105	2.8948	2.7525	3.4673	2.7513	1.0962	2.7587	1.0921	1.0938	3.4674	2.7627
C5	1.5250	2.7716	2.5062	2.5105		2.8948	2.7525	2.7513	3.4673	2.7587	1.0962	3.4674	2.7627	1.0921	1.0938
H6	2.4119	1.3479	3.7006	2.8948	2.8948		4.5403	3.9940	3.9940	3.9013	3.9013	3.2460	2.6027	3.2460	2.6027
H7	2.1557	3.6866	1.0946	2.7525	2.7525	4.5403		1.7713	1.7713	2.5568	2.5568	3.0972	3.7618	3.0972	3.7618
H8	2.1768	2.8693	1.0933	3.4673	2.7513	3.9940	1.7713		1.7736	3.7699	3.1120	3.7549	4.3210	2.5394	3.7581
H9	2.1768	2.8693	1.0933	2.7513	3.4673	3.9940	1.7713	1.7736		3.1120	3.7699	2.5394	3.7581	3.7549	4.3210
H10	2.1608	3.7524	2.7639	1.0962	2.7587	3.9013	2.5568	3.7699	3.1120		2.5529	1.7761	1.7693	3.7639	3.1105
H11	2.1608	3.7524	2.7639	2.7587	1.0962	3.9013	2.5568	3.1120	3.7699	2.5529		3.7639	3.1105	1.7761	1.7693
H12	2.1714	2.9427	2.7472	1.0921	3.4674	3.2460	3.0972	3.7549	2.5394	1.7761	3.7639		1.7698	4.3138	3.7672
H13	2.1757	2.9975	3.4681	1.0938	2.7627	2.6027	3.7618	4.3210	3.7581	1.7693	3.1105	1.7698		3.7672	2.5637
H14	2.1714	2.9427	2.7472	3.4674	1.0921	3.2460	3.0972	2.5394	3.7549	3.7639	1.7761	4.3138	3.7672		1.7698
H15	2.1757	2.9975	3.4681	2.7627	1.0938	2.6027	3.7618	3.7581	4.3210	3.1105	1.7693	3.7672	2.5637	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.594	C1	C3	H7	109.532
C1	C3	H8	111.285	C1	C3	H9	111.285
C1	C4	H10	109.965	C1	C4	H12	111.053
C1	C4	H13	111.296	C1	C5	H11	109.965
C1	C5	H14	111.053	C1	C5	H15	111.296
S2	C1	C3	105.129	S2	C1	C4	109.973
S2	C1	C5	109.973	C3	C1	C4	110.413
C3	C1	C5	110.413	C4	C1	C5	110.798
H7	C3	H8	108.111	H7	C3	H9	108.111
H8	C3	H9	108.410	H10	C4	H12	108.507
H10	C4	H13	107.786	H11	C5	H14	108.507
H11	C5	H15	107.786	H12	C4	H13	108.126
H14	C5	H15	108.126

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

using model chemistry: HSEh1PBE/6-311G**

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	-0.449
2	S	-0.032
3	C	-0.293
4	C	-0.254
5	C	-0.254
6	H	0.076
7	H	0.129
8	H	0.145
9	H	0.145
10	H	0.121
11	H	0.121
12	H	0.147
13	H	0.126
14	H	0.147
15	H	0.126

	x	y	z	Total
	1.680	-0.838	0.000	1.878
CHELPG
AIM
ESP

	x	y	z
x	10.971	0.050	0.000
y	0.050	9.404	0.000
z	0.000	0.000	8.765

<r²>	164.720
(<r²>)^1/2	12.834

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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