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	hartrees
Energy at 0K	-556.316646
Energy at 298.15K	-556.327409
HF Energy	-556.071867
Nuclear repulsion energy	243.592528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3023	24.44
2	A'	3138	3008	26.75
3	A'	3128	2998	39.43
4	A'	3057	2930	21.92
5	A'	3049	2922	32.73
6	A'	2707	2594	9.55
7	A'	1502	1440	6.22
8	A'	1487	1426	8.41
9	A'	1473	1412	0.16
10	A'	1421	1362	0.55
11	A'	1393	1335	7.18
12	A'	1265	1213	0.93
13	A'	1198	1149	39.87
14	A'	1057	1013	1.45
15	A'	949	910	0.36
16	A'	876	840	3.08
17	A'	837	802	1.74
18	A'	591	566	4.93
19	A'	393	377	0.99
20	A'	367	352	0.31
21	A'	299	287	0.21
22	A'	284	272	0.69
23	A"	3153	3022	24.02
24	A"	3147	3017	6.04
25	A"	3122	2993	0.76
26	A"	3045	2919	18.36
27	A"	1489	1427	6.70
28	A"	1469	1408	0.15
29	A"	1461	1401	0.00
30	A"	1394	1336	6.83
31	A"	1253	1201	4.60
32	A"	1047	1004	0.09
33	A"	963	923	0.01
34	A"	942	903	0.15
35	A"	400	384	0.56
36	A"	302	289	1.75
37	A"	282	271	0.00
38	A"	249	239	6.36
39	A"	195	187	10.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.353	-0.009	0.000
S2	-1.510	0.092	0.000
C3	0.837	1.446	0.000
C4	0.837	-0.732	1.260
C5	0.837	-0.732	-1.260
H6	-1.730	-1.243	0.000
H7	1.939	1.468	0.000
H8	0.484	1.984	-0.892
H9	0.484	1.984	0.892
H10	1.940	-0.758	1.280
H11	1.940	-0.758	-1.280
H12	0.483	-0.224	2.169
H13	0.476	-1.772	1.286
H14	0.483	-0.224	-2.169
H15	0.476	-1.772	-1.286

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8656	1.5338	1.5319	1.5319	2.4214	2.1674	2.1878	2.1878	2.1725	2.1725	2.1832	2.1860	2.1832	2.1860
S2	1.8656		2.7102	2.7891	2.7891	1.3536	3.7135	2.8903	2.8903	3.7771	3.7771	2.9627	3.0126	2.9627	3.0126
C3	1.5338	2.7102		2.5169	2.5169	3.7187	1.1018	1.1004	1.1004	2.7771	2.7771	2.7604	3.4846	2.7604	3.4846
C4	1.5319	2.7891	2.5169		2.5206	2.9056	2.7647	3.4842	2.7642	1.1034	2.7695	1.0992	1.1009	3.4843	2.7741
C5	1.5319	2.7891	2.5169	2.5206		2.9056	2.7647	2.7642	3.4842	2.7695	1.1034	3.4843	2.7741	1.0992	1.1009
H6	2.4214	1.3536	3.7187	2.9056	2.9056		4.5625	4.0148	4.0148	3.9176	3.9176	3.2622	2.6082	3.2622	2.6082
H7	2.1674	3.7135	1.1018	2.7647	2.7647	4.5625		1.7832	1.7832	2.5676	2.5676	3.1122	3.7805	3.1122	3.7805
H8	2.1878	2.8903	1.1004	3.4842	2.7642	4.0148	1.7832		1.7849	3.7893	3.1289	3.7748	4.3424	2.5509	3.7770
H9	2.1878	2.8903	1.1004	2.7642	3.4842	4.0148	1.7832	1.7849		3.1289	3.7893	2.5509	3.7770	3.7748	4.3424
H10	2.1725	3.7771	2.7771	1.1034	2.7695	3.9176	2.5676	3.7893	3.1289		2.5600	1.7879	1.7811	3.7815	3.1237
H11	2.1725	3.7771	2.7771	2.7695	1.1034	3.9176	2.5676	3.1289	3.7893	2.5600		3.7815	3.1237	1.7879	1.7811
H12	2.1832	2.9627	2.7604	1.0992	3.4843	3.2622	3.1122	3.7748	2.5509	1.7879	3.7815		1.7815	4.3372	3.7856
H13	2.1860	3.0126	3.4846	1.1009	2.7741	2.6082	3.7805	4.3424	3.7770	1.7811	3.1237	1.7815		3.7856	2.5723
H14	2.1832	2.9627	2.7604	3.4843	1.0992	3.2622	3.1122	2.5509	3.7748	3.7815	1.7879	4.3372	3.7856		1.7815
H15	2.1860	3.0126	3.4846	2.7741	1.1009	2.6082	3.7805	3.7770	4.3424	3.1237	1.7811	3.7856	2.5723	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.255	C1	C3	H7	109.553
C1	C3	H8	111.246	C1	C3	H9	111.246
C1	C4	H10	109.986	C1	C4	H12	111.083
C1	C4	H13	111.198	C1	C5	H11	109.986
C1	C5	H14	111.083	C1	C5	H15	111.198
S2	C1	C3	105.322	S2	C1	C4	109.967
S2	C1	C5	109.967	C3	C1	C4	110.372
C3	C1	C5	110.372	C4	C1	C5	110.711
H7	C3	H8	108.147	H7	C3	H9	108.147
H8	C3	H9	108.397	H10	C4	H12	108.525
H10	C4	H13	107.802	H11	C5	H14	108.525
H11	C5	H15	107.802	H12	C4	H13	108.140
H14	C5	H15	108.140

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C(CH3)3SH (2-Propanethiol, 2-methyl-)

using model chemistry: B2PLYP=FULL/cc-pVDZ

States and conformations

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