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	hartrees
Energy at 0K	-38.043629
Energy at 298.15K	-38.054195
HF Energy	-37.616096
Nuclear repulsion energy	106.833387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3082	3008	38.51
2	A'	3065	2992	52.50
3	A'	3055	2982	48.83
4	A'	2961	2890	33.13
5	A'	2954	2883	43.34
6	A'	2499	2439	31.25
7	A'	1533	1496	10.30
8	A'	1522	1485	10.64
9	A'	1508	1472	1.15
10	A'	1464	1429	1.25
11	A'	1437	1402	15.16
12	A'	1280	1249	1.78
13	A'	1219	1189	38.43
14	A'	1076	1050	1.69
15	A'	956	933	0.24
16	A'	835	815	4.98
17	A'	804	785	3.29
18	A'	554	540	6.28
19	A'	381	372	1.85
20	A'	354	346	0.20
21	A'	282	275	0.73
22	A'	270	264	1.01
23	A"	3081	3007	47.81
24	A"	3075	3001	0.01
25	A"	3049	2976	0.92
26	A"	2950	2879	27.15
27	A"	1524	1487	8.73
28	A"	1504	1468	0.79
29	A"	1496	1460	0.05
30	A"	1436	1402	13.24
31	A"	1270	1240	5.00
32	A"	1064	1038	0.04
33	A"	981	957	0.01
34	A"	946	924	0.05
35	A"	387	377	0.97
36	A"	290	283	2.06
37	A"	263	257	0.06
38	A"	219	214	6.24
39	A"	164	160	14.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.385	-0.004	0.000
S2	-1.556	0.090	0.000
C3	0.860	1.481	0.000
C4	0.860	-0.747	1.286
C5	0.860	-0.747	-1.286
H6	-1.756	-1.287	0.000
H7	1.965	1.508	0.000
H8	0.495	2.011	-0.896
H9	0.495	2.011	0.896
H10	1.966	-0.772	1.310
H11	1.966	-0.772	-1.310
H12	0.494	-0.235	2.190
H13	0.489	-1.787	1.302
H14	0.494	-0.235	-2.190
H15	0.489	-1.787	-1.302

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9429	1.5595	1.5590	1.5590	2.4953	2.1875	2.2083	2.2083	2.1917	2.1917	2.2048	2.2098	2.2048	2.2098
S2	1.9429		2.7875	2.8619	2.8619	1.3915	3.7955	2.9494	2.9494	3.8549	3.8549	3.0170	3.0656	3.0170	3.0656
C3	1.5595	2.7875		2.5723	2.5723	3.8082	1.1052	1.1029	1.1029	2.8305	2.8305	2.8061	3.5370	2.8061	3.5370
C4	1.5590	2.8619	2.5723		2.5716	2.9642	2.8214	3.5354	2.8093	1.1064	2.8213	1.1020	1.1041	3.5325	2.8136
C5	1.5590	2.8619	2.5723	2.5716		2.9642	2.8214	2.8093	3.5354	2.8213	1.1064	3.5325	2.8136	1.1020	1.1041
H6	2.4953	1.3915	3.8082	2.9642	2.9642		4.6536	4.0922	4.0922	3.9788	3.9788	3.3110	2.6424	3.3110	2.6424
H7	2.1875	3.7955	1.1052	2.8214	2.8214	4.6536		1.7930	1.7930	2.6293	2.6293	3.1621	3.8382	3.1621	3.8382
H8	2.2083	2.9494	1.1029	3.5354	2.8093	4.0922	1.7930		1.7914	3.8431	3.1745	3.8165	4.3879	2.5921	3.8195
H9	2.2083	2.9494	1.1029	2.8093	3.5354	4.0922	1.7930	1.7914		3.1745	3.8431	2.5921	3.8195	3.8165	4.3879
H10	2.1917	3.8549	2.8305	1.1064	2.8213	3.9788	2.6293	3.8431	3.1745		2.6192	1.7975	1.7924	3.8345	3.1676
H11	2.1917	3.8549	2.8305	2.8213	1.1064	3.9788	2.6293	3.1745	3.8431	2.6192		3.8345	3.1676	1.7975	1.7924
H12	2.2048	3.0170	2.8061	1.1020	3.5325	3.3110	3.1621	3.8165	2.5921	1.7975	3.8345		1.7880	4.3801	3.8216
H13	2.2098	3.0656	3.5370	1.1041	2.8136	2.6424	3.8382	4.3879	3.8195	1.7924	3.1676	1.7880		3.8216	2.6043
H14	2.2048	3.0170	2.8061	3.5325	1.1020	3.3110	3.1621	2.5921	3.8165	3.8345	1.7975	4.3801	3.8216		1.7880
H15	2.2098	3.0656	3.5370	2.8136	1.1041	2.6424	3.8382	3.8195	4.3879	3.1676	1.7924	3.8216	2.6043	1.7880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.469	C1	C3	H7	109.166
C1	C3	H8	110.922	C1	C3	H9	110.922
C1	C4	H10	109.452	C1	C4	H12	110.731
C1	C4	H13	110.991	C1	C5	H11	109.452
C1	C5	H14	110.731	C1	C5	H15	110.991
S2	C1	C3	104.953	S2	C1	C4	109.127
S2	C1	C5	109.127	C3	C1	C4	111.148
C3	C1	C5	111.148	C4	C1	C5	111.123
H7	C3	H8	108.581	H7	C3	H9	108.581
H8	C3	H9	108.608	H10	C4	H12	108.967
H10	C4	H13	108.357	H11	C5	H14	108.967
H11	C5	H15	108.357	H12	C4	H13	108.284
H14	C5	H15	108.284

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

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