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	hartrees
Energy at 0K	-167.530459
Energy at 298.15K	-167.541108
HF Energy	-167.120959
Nuclear repulsion energy	170.405621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3016	36.91
2	A'	3119	3004	43.21
3	A'	3108	2993	52.72
4	A'	3016	2905	28.37
5	A'	3009	2898	41.35
6	A'	2542	2449	34.97
7	A'	1547	1490	16.69
8	A'	1535	1478	13.50
9	A'	1526	1469	1.54
10	A'	1471	1417	1.69
11	A'	1444	1390	17.63
12	A'	1283	1236	2.69
13	A'	1234	1189	42.25
14	A'	1084	1044	2.09
15	A'	964	928	1.35
16	A'	861	829	5.61
17	A'	817	787	1.72
18	A'	564	543	4.16
19	A'	394	380	1.54
20	A'	369	355	0.36
21	A'	292	281	0.84
22	A'	282	272	0.65
23	A"	3130	3015	52.41
24	A"	3124	3009	0.01
25	A"	3103	2988	1.45
26	A"	3007	2896	26.53
27	A"	1537	1480	9.53
28	A"	1523	1467	1.76
29	A"	1515	1459	0.03
30	A"	1444	1391	13.30
31	A"	1274	1227	9.24
32	A"	1074	1034	0.02
33	A"	996	959	0.01
34	A"	955	920	0.43
35	A"	401	386	0.31
36	A"	298	287	1.56
37	A"	271	261	1.06
38	A"	227	218	13.76
39	A"	182	175	10.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.374	-0.004	0.000
S2	-1.554	0.087	0.000
C3	0.860	1.477	0.000
C4	0.860	-0.743	1.283
C5	0.860	-0.743	-1.283
H6	-1.761	-1.273	0.000
H7	1.967	1.495	0.000
H8	0.500	2.012	-0.897
H9	0.500	2.012	0.897
H10	1.968	-0.764	1.302
H11	1.968	-0.764	-1.302
H12	0.498	-0.230	2.190
H13	0.493	-1.786	1.303
H14	0.498	-0.230	-2.190
H15	0.493	-1.786	-1.303

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9302	1.5589	1.5581	1.5581	2.4838	2.1870	2.2104	2.2104	2.1937	2.1937	2.2053	2.2113	2.2053	2.2113
S2	1.9302		2.7857	2.8569	2.8569	1.3755	3.7915	2.9544	2.9544	3.8497	3.8497	3.0176	3.0658	3.0176	3.0658
C3	1.5589	2.7857		2.5641	2.5641	3.7992	1.1064	1.1050	1.1050	2.8188	2.8188	2.8003	3.5333	2.8003	3.5333
C4	1.5581	2.8569	2.5641		2.5654	2.9661	2.8068	3.5317	2.8053	1.1076	2.8123	1.1041	1.1062	3.5294	2.8127
C5	1.5581	2.8569	2.5641	2.5654		2.9661	2.8068	2.8053	3.5317	2.8123	1.1076	3.5294	2.8127	1.1041	1.1062
H6	2.4838	1.3755	3.7992	2.9661	2.9661		4.6429	4.0875	4.0875	3.9821	3.9821	3.3147	2.6542	3.3147	2.6542
H7	2.1870	3.7915	1.1064	2.8068	2.8068	4.6429		1.7954	1.7954	2.6077	2.6077	3.1511	3.8259	3.1511	3.8259
H8	2.2104	2.9544	1.1050	3.5317	2.8053	4.0875	1.7954		1.7942	3.8340	3.1664	3.8154	4.3900	2.5880	3.8203
H9	2.2104	2.9544	1.1050	2.8053	3.5317	4.0875	1.7954	1.7942		3.1664	3.8340	2.5880	3.8203	3.8154	4.3900
H10	2.1937	3.8497	2.8188	1.1076	2.8123	3.9821	2.6077	3.8340	3.1664		2.6048	1.7986	1.7940	3.8270	3.1637
H11	2.1937	3.8497	2.8188	2.8123	1.1076	3.9821	2.6077	3.1664	3.8340	2.6048		3.8270	3.1637	1.7986	1.7940
H12	2.2053	3.0176	2.8003	1.1041	3.5294	3.3147	3.1511	3.8154	2.5880	1.7986	3.8270		1.7918	4.3806	3.8249
H13	2.2113	3.0658	3.5333	1.1062	2.8127	2.6542	3.8259	4.3900	3.8203	1.7940	3.1637	1.7918		3.8249	2.6068
H14	2.2053	3.0176	2.8003	3.5294	1.1041	3.3147	3.1511	2.5880	3.8154	3.8270	1.7986	4.3806	3.8249		1.7918
H15	2.2113	3.0658	3.5333	2.8127	1.1062	2.6542	3.8259	3.8203	4.3900	3.1637	1.7940	3.8249	2.6068	1.7918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.962	C1	C3	H7	109.093
C1	C3	H8	111.000	C1	C3	H9	111.000
C1	C4	H10	109.605	C1	C4	H12	110.713
C1	C4	H13	111.056	C1	C5	H11	109.605
C1	C5	H14	110.713	C1	C5	H15	111.056
S2	C1	C3	105.462	S2	C1	C4	109.511
S2	C1	C5	109.511	C3	C1	C4	110.694
C3	C1	C5	110.694	C4	C1	C5	110.824
H7	C3	H8	108.564	H7	C3	H9	108.564
H8	C3	H9	108.555	H10	C4	H12	108.821
H10	C4	H13	108.261	H11	C5	H14	108.821
H11	C5	H15	108.261	H12	C4	H13	108.318
H14	C5	H15	108.318

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

using model chemistry: MP2/LANL2DZ

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: MP2/LANL2DZ

States and conformations

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