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	hartrees
Energy at 0K	-555.526601
Energy at 298.15K	-555.537521
HF Energy	-554.804969
Nuclear repulsion energy	244.472173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3004	27.06
2	A'	3140	2990	29.96
3	A'	3130	2981	39.77
4	A'	3066	2919	18.86
5	A'	3058	2912	29.07
6	A'	2704	2575	26.00
7	A'	1563	1489	8.39
8	A'	1550	1476	9.08
9	A'	1537	1464	0.28
10	A'	1482	1411	1.29
11	A'	1455	1385	10.50
12	A'	1309	1246	0.11
13	A'	1250	1190	35.78
14	A'	1092	1040	2.23
15	A'	978	931	0.86
16	A'	906	863	5.57
17	A'	862	821	1.16
18	A'	616	587	3.89
19	A'	407	387	1.13
20	A'	380	362	0.15
21	A'	311	296	0.22
22	A'	294	280	0.88
23	A"	3153	3003	27.56
24	A"	3148	2998	4.42
25	A"	3125	2976	0.72
26	A"	3054	2909	15.91
27	A"	1551	1477	7.43
28	A"	1534	1461	0.38
29	A"	1527	1455	0.02
30	A"	1455	1386	9.55
31	A"	1294	1232	2.40
32	A"	1080	1028	0.08
33	A"	996	949	0.01
34	A"	970	924	0.45
35	A"	413	393	0.54
36	A"	314	299	2.13
37	A"	293	279	0.03
38	A"	262	249	5.15
39	A"	209	199	13.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.344	-0.007	0.000
S2	-1.502	0.090	0.000
C3	0.834	1.446	0.000
C4	0.834	-0.730	1.258
C5	0.834	-0.730	-1.258
H6	-1.719	-1.242	0.000
H7	1.931	1.462	0.000
H8	0.482	1.982	-0.890
H9	0.482	1.982	0.890
H10	1.933	-0.752	1.272
H11	1.933	-0.752	-1.272
H12	0.483	-0.223	2.164
H13	0.475	-1.767	1.284
H14	0.483	-0.223	-2.164
H15	0.475	-1.767	-1.284

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8480	1.5327	1.5314	1.5314	2.4043	2.1627	2.1830	2.1830	2.1673	2.1673	2.1789	2.1829	2.1789	2.1829
S2	1.8480		2.7003	2.7761	2.7761	1.3491	3.6971	2.8825	2.8825	3.7576	3.7576	2.9525	3.0005	2.9525	3.0005
C3	1.5327	2.7003		2.5132	2.5132	3.7064	1.0980	1.0969	1.0969	2.7669	2.7669	2.7548	3.4784	2.7548	3.4784
C4	1.5314	2.7761	2.5132		2.5156	2.8912	2.7555	3.4773	2.7591	1.0993	2.7582	1.0958	1.0976	3.4766	2.7685
C5	1.5314	2.7761	2.5132	2.5156		2.8912	2.7555	2.7591	3.4773	2.7582	1.0993	3.4766	2.7685	1.0958	1.0976
H6	2.4043	1.3491	3.7064	2.8912	2.8912		4.5426	4.0037	4.0037	3.8975	3.8975	3.2508	2.5957	3.2508	2.5957
H7	2.1627	3.6971	1.0980	2.7555	2.7555	4.5426		1.7782	1.7782	2.5535	2.5535	3.1015	3.7680	3.1015	3.7680
H8	2.1830	2.8825	1.0969	3.4773	2.7591	4.0037	1.7782		1.7803	3.7751	3.1180	3.7666	4.3337	2.5462	3.7695
H9	2.1830	2.8825	1.0969	2.7591	3.4773	4.0037	1.7782	1.7803		3.1180	3.7751	2.5462	3.7695	3.7666	4.3337
H10	2.1673	3.7576	2.7669	1.0993	2.7582	3.8975	2.5535	3.7751	3.1180		2.5439	1.7823	1.7763	3.7663	3.1125
H11	2.1673	3.7576	2.7669	2.7582	1.0993	3.8975	2.5535	3.1180	3.7751	2.5439		3.7663	3.1125	1.7823	1.7763
H12	2.1789	2.9525	2.7548	1.0958	3.4766	3.2508	3.1015	3.7666	2.5462	1.7823	3.7663		1.7772	4.3274	3.7777
H13	2.1829	3.0005	3.4784	1.0976	2.7685	2.5957	3.7680	4.3337	3.7695	1.7763	3.1125	1.7772		3.7777	2.5680
H14	2.1789	2.9525	2.7548	3.4766	1.0958	3.2508	3.1015	2.5462	3.7666	3.7663	1.7823	4.3274	3.7777		1.7772
H15	2.1829	3.0005	3.4784	2.7685	1.0976	2.5957	3.7680	3.7695	4.3337	3.1125	1.7763	3.7777	2.5680	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.280	C1	C3	H7	109.488
C1	C3	H8	111.154	C1	C3	H9	111.154
C1	C4	H10	109.857	C1	C4	H12	110.982
C1	C4	H13	111.188	C1	C5	H11	109.857
C1	C5	H14	110.982	C1	C5	H15	111.188
S2	C1	C3	105.641	S2	C1	C4	110.119
S2	C1	C5	110.119	C3	C1	C4	110.211
C3	C1	C5	110.211	C4	C1	C5	110.439
H7	C3	H8	108.226	H7	C3	H9	108.226
H8	C3	H9	108.498	H10	C4	H12	108.573
H10	C4	H13	107.909	H11	C5	H14	108.573
H11	C5	H15	107.909	H12	C4	H13	108.236
H14	C5	H15	108.236

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

using model chemistry: QCISD/6-31G*

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

using model chemistry: QCISD/6-31G*

States and conformations

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