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	hartrees
Energy at 0K	-556.422413
Energy at 298.15K	-556.433219
HF Energy	-556.115159
Nuclear repulsion energy	244.472268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3140	27.49
2	A'	3124	3124	32.74
3	A'	3114	3114	41.18
4	A'	3052	3052	23.32
5	A'	3044	3044	33.78
6	A'	2716	2716	8.34
7	A'	1527	1527	7.83
8	A'	1515	1515	10.45
9	A'	1500	1500	0.39
10	A'	1444	1444	0.71
11	A'	1414	1414	10.62
12	A'	1270	1270	0.39
13	A'	1212	1212	42.53
14	A'	1071	1071	2.37
15	A'	955	955	0.68
16	A'	889	889	5.05
17	A'	835	835	1.84
18	A'	595	595	5.43
19	A'	395	395	1.15
20	A'	370	370	0.19
21	A'	302	302	0.24
22	A'	287	287	0.70
23	A"	3138	3138	27.51
24	A"	3132	3132	5.56
25	A"	3109	3109	0.78
26	A"	3040	3040	17.85
27	A"	1516	1516	8.21
28	A"	1496	1496	0.30
29	A"	1490	1490	0.05
30	A"	1415	1415	9.47
31	A"	1257	1257	3.08
32	A"	1059	1059	0.20
33	A"	978	978	0.01
34	A"	946	946	0.20
35	A"	403	403	0.32
36	A"	306	306	1.61
37	A"	284	284	0.02
38	A"	246	246	5.08
39	A"	194	194	12.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.349	-0.008	0.000
S2	-1.504	0.090	0.000
C3	0.834	1.445	0.000
C4	0.834	-0.731	1.259
C5	0.834	-0.731	-1.259
H6	-1.725	-1.235	0.000
H7	1.928	1.465	0.000
H8	0.484	1.979	-0.886
H9	0.484	1.979	0.886
H10	1.929	-0.755	1.276
H11	1.929	-0.755	-1.276
H12	0.483	-0.226	2.159
H13	0.475	-1.763	1.285
H14	0.483	-0.226	-2.159
H15	0.475	-1.763	-1.285

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8560	1.5322	1.5305	1.5305	2.4101	2.1585	2.1798	2.1798	2.1637	2.1637	2.1746	2.1782	2.1746	2.1782
S2	1.8560		2.7026	2.7797	2.7797	1.3435	3.6965	2.8818	2.8818	3.7587	3.7587	2.9515	3.0000	2.9515	3.0000
C3	1.5322	2.7026		2.5142	2.5142	3.7060	1.0934	1.0921	1.0921	2.7691	2.7691	2.7531	3.4742	2.7531	3.4742
C4	1.5305	2.7797	2.5142		2.5174	2.8964	2.7568	3.4738	2.7579	1.0949	2.7613	1.0910	1.0926	3.4732	2.7679
C5	1.5305	2.7797	2.5142	2.5174		2.8964	2.7568	2.7579	3.4738	2.7613	1.0949	3.4732	2.7679	1.0910	1.0926
H6	2.4101	1.3435	3.7060	2.8964	2.8964		4.5419	3.9993	3.9993	3.9001	3.9001	3.2492	2.6018	3.2492	2.6018
H7	2.1585	3.6965	1.0934	2.7568	2.7568	4.5419		1.7703	1.7703	2.5601	2.5601	3.0996	3.7648	3.0996	3.7648
H8	2.1798	2.8818	1.0921	3.4738	2.7579	3.9993	1.7703		1.7723	3.7733	3.1167	3.7599	4.3257	2.5461	3.7627
H9	2.1798	2.8818	1.0921	2.7579	3.4738	3.9993	1.7703	1.7723		3.1167	3.7733	2.5461	3.7627	3.7599	4.3257
H10	2.1637	3.7587	2.7691	1.0949	2.7613	3.9001	2.5601	3.7733	3.1167		2.5525	1.7751	1.7690	3.7650	3.1124
H11	2.1637	3.7587	2.7691	2.7613	1.0949	3.9001	2.5601	3.1167	3.7733	2.5525		3.7650	3.1124	1.7751	1.7690
H12	2.1746	2.9515	2.7531	1.0910	3.4732	3.2492	3.0996	3.7599	2.5461	1.7751	3.7650		1.7684	4.3190	3.7714
H13	2.1782	3.0000	3.4742	1.0926	2.7679	2.6018	3.7648	4.3257	3.7627	1.7690	3.1124	1.7684		3.7714	2.5692
H14	2.1746	2.9515	2.7531	3.4732	1.0910	3.2492	3.0996	2.5461	3.7599	3.7650	1.7751	4.3190	3.7714		1.7684
H15	2.1782	3.0000	3.4742	2.7679	1.0926	2.6018	3.7648	3.7627	4.3257	3.1124	1.7690	3.7714	2.5692	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.438	C1	C3	H7	109.453
C1	C3	H8	111.218	C1	C3	H9	111.218
C1	C4	H10	109.890	C1	C4	H12	110.988
C1	C4	H13	111.179	C1	C5	H11	109.890
C1	C5	H14	110.988	C1	C5	H15	111.179
S2	C1	C3	105.418	S2	C1	C4	109.966
S2	C1	C5	109.966	C3	C1	C4	110.356
C3	C1	C5	110.356	C4	C1	C5	110.656
H7	C3	H8	108.194	H7	C3	H9	108.194
H8	C3	H9	108.465	H10	C4	H12	108.593
H10	C4	H13	107.930	H11	C5	H14	108.593
H11	C5	H15	107.930	H12	C4	H13	108.164
H14	C5	H15	108.164

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

using model chemistry: B2PLYP=FULL/6-311G**

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/6-311G**

States and conformations

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