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	hartrees
Energy at 0K	-555.699254
Energy at 298.15K	-555.710137
HF Energy	-554.883393
Nuclear repulsion energy	244.954687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	2969	27.71
2	A'	3160	2956	32.77
3	A'	3151	2947	40.88
4	A'	3085	2885	23.43
5	A'	3077	2878	31.69
6	A'	2745	2567	9.98
7	A'	1542	1442	6.73
8	A'	1532	1433	8.33
9	A'	1513	1415	0.16
10	A'	1475	1379	0.69
11	A'	1444	1350	7.65
12	A'	1300	1215	0.19
13	A'	1244	1163	32.24
14	A'	1092	1021	1.92
15	A'	977	913	0.25
16	A'	904	846	4.96
17	A'	861	805	1.55
18	A'	616	576	3.78
19	A'	403	377	1.50
20	A'	376	352	0.04
21	A'	310	290	0.18
22	A'	295	276	0.77
23	A"	3174	2968	29.22
24	A"	3169	2964	4.40
25	A"	3146	2942	1.12
26	A"	3073	2874	17.28
27	A"	1532	1433	6.98
28	A"	1508	1411	0.05
29	A"	1503	1406	0.05
30	A"	1444	1350	7.97
31	A"	1285	1202	2.36
32	A"	1082	1012	0.11
33	A"	998	933	0.01
34	A"	967	904	0.01
35	A"	408	382	0.75
36	A"	312	292	1.22
37	A"	290	271	0.04
38	A"	243	228	5.96
39	A"	176	164	10.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	-0.005	0.000
S2	-1.504	0.085	0.000
C3	0.835	1.444	0.000
C4	0.835	-0.726	1.254
C5	0.835	-0.726	-1.254
H6	-1.714	-1.240	0.000
H7	1.927	1.457	0.000
H8	0.486	1.977	-0.885
H9	0.486	1.977	0.885
H10	1.928	-0.749	1.264
H11	1.928	-0.749	-1.264
H12	0.487	-0.221	2.154
H13	0.475	-1.756	1.280
H14	0.487	-0.221	-2.154
H15	0.475	-1.756	-1.280

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8517	1.5288	1.5271	1.5271	2.4020	2.1534	2.1748	2.1748	2.1578	2.1578	2.1698	2.1729	2.1698	2.1729
S2	1.8517		2.7047	2.7750	2.7750	1.3422	3.6947	2.8849	2.8849	3.7512	3.7512	2.9496	2.9906	2.9496	2.9906
C3	1.5288	2.7047		2.5062	2.5062	3.7017	1.0918	1.0904	1.0904	2.7570	2.7570	2.7449	3.4648	2.7449	3.4648
C4	1.5271	2.7750	2.5062		2.5073	2.8869	2.7444	3.4645	2.7506	1.0932	2.7450	1.0895	1.0910	3.4626	2.7583
C5	1.5271	2.7750	2.5062	2.5073		2.8869	2.7444	2.7506	3.4645	2.7450	1.0932	3.4626	2.7583	1.0895	1.0910
H6	2.4020	1.3422	3.7017	2.8869	2.8869		4.5314	3.9970	3.9970	3.8865	3.8865	3.2444	2.5878	3.2444	2.5878
H7	2.1534	3.6947	1.0918	2.7444	2.7444	4.5314		1.7686	1.7686	2.5429	2.5429	3.0871	3.7510	3.0871	3.7510
H8	2.1748	2.8849	1.0904	3.4645	2.7506	3.9970	1.7686		1.7698	3.7588	3.1070	3.7509	4.3151	2.5386	3.7537
H9	2.1748	2.8849	1.0904	2.7506	3.4645	3.9970	1.7686	1.7698		3.1070	3.7588	2.5386	3.7537	3.7509	4.3151
H10	2.1578	3.7512	2.7570	1.0932	2.7450	3.8865	2.5429	3.7588	3.1070		2.5287	1.7735	1.7678	3.7470	3.0980
H11	2.1578	3.7512	2.7570	2.7450	1.0932	3.8865	2.5429	3.1070	3.7588	2.5287		3.7470	3.0980	1.7735	1.7678
H12	2.1698	2.9496	2.7449	1.0895	3.4626	3.2444	3.0871	3.7509	2.5386	1.7735	3.7470		1.7661	4.3086	3.7614
H13	2.1729	2.9906	3.4648	1.0910	2.7583	2.5878	3.7510	4.3151	3.7537	1.7678	3.0980	1.7661		3.7614	2.5597
H14	2.1698	2.9496	2.7449	3.4626	1.0895	3.2444	3.0871	2.5386	3.7509	3.7470	1.7735	4.3086	3.7614		1.7661
H15	2.1729	2.9906	3.4648	2.7583	1.0910	2.5878	3.7510	3.7537	4.3151	3.0980	1.7678	3.7614	2.5597	1.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.233	C1	C3	H7	109.380
C1	C3	H8	111.160	C1	C3	H9	111.160
C1	C4	H10	109.768	C1	C4	H12	110.940
C1	C4	H13	111.095	C1	C5	H11	109.768
C1	C5	H14	110.940	C1	C5	H15	111.095
S2	C1	C3	105.883	S2	C1	C4	110.063
S2	C1	C5	110.063	C3	C1	C4	110.190
C3	C1	C5	110.190	C4	C1	C5	110.362
H7	C3	H8	108.281	H7	C3	H9	108.281
H8	C3	H9	108.489	H10	C4	H12	108.694
H10	C4	H13	108.067	H11	C5	H14	108.694
H11	C5	H15	108.067	H12	C4	H13	108.192
H14	C5	H15	108.192

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

using model chemistry: MP3/TZVP

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: MP3/TZVP

States and conformations

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