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	hartrees
Energy at 0K	-556.403135
Energy at 298.15K	-556.413932
HF Energy	-556.124038
Nuclear repulsion energy	244.520040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	2999	26.38
2	A'	3126	2983	30.79
3	A'	3116	2974	40.39
4	A'	3055	2915	24.29
5	A'	3047	2907	34.31
6	A'	2700	2576	8.92
7	A'	1530	1460	7.90
8	A'	1518	1448	9.73
9	A'	1503	1434	0.31
10	A'	1451	1385	0.90
11	A'	1420	1355	9.81
12	A'	1272	1214	0.69
13	A'	1216	1161	39.31
14	A'	1074	1025	1.77
15	A'	957	913	0.42
16	A'	882	842	4.17
17	A'	834	796	1.98
18	A'	594	566	5.02
19	A'	397	379	1.33
20	A'	370	353	0.19
21	A'	301	287	0.29
22	A'	287	274	0.72
23	A"	3141	2997	27.58
24	A"	3135	2992	5.13
25	A"	3111	2969	1.11
26	A"	3042	2903	17.74
27	A"	1519	1449	8.56
28	A"	1498	1430	0.13
29	A"	1491	1423	0.02
30	A"	1421	1356	9.71
31	A"	1260	1202	3.57
32	A"	1064	1016	0.12
33	A"	984	939	0.01
34	A"	948	905	0.02
35	A"	403	385	0.54
36	A"	304	290	1.57
37	A"	283	270	0.01
38	A"	245	233	5.64
39	A"	189	180	11.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.353	-0.009	0.000
S2	-1.507	0.092	0.000
C3	0.836	1.442	0.000
C4	0.836	-0.730	1.256
C5	0.836	-0.730	-1.256
H6	-1.731	-1.236	0.000
H7	1.927	1.462	0.000
H8	0.487	1.975	-0.884
H9	0.487	1.975	0.884
H10	1.929	-0.756	1.273
H11	1.929	-0.756	-1.273
H12	0.487	-0.226	2.156
H13	0.476	-1.759	1.283
H14	0.487	-0.226	-2.156
H15	0.476	-1.759	-1.283

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8630	1.5288	1.5271	1.5271	2.4182	2.1541	2.1760	2.1760	2.1595	2.1595	2.1709	2.1743	2.1709	2.1743
S2	1.8630		2.7045	2.7831	2.7831	1.3465	3.6978	2.8817	2.8817	3.7613	3.7613	2.9542	3.0013	2.9542	3.0013
C3	1.5288	2.7045		2.5093	2.5093	3.7093	1.0915	1.0901	1.0901	2.7654	2.7654	2.7477	3.4677	2.7477	3.4677
C4	1.5271	2.7831	2.5093		2.5121	2.9019	2.7520	3.4674	2.7532	1.0931	2.7553	1.0891	1.0906	3.4666	2.7635
C5	1.5271	2.7831	2.5093	2.5121		2.9019	2.7520	2.7532	3.4674	2.7553	1.0931	3.4666	2.7635	1.0891	1.0906
H6	2.4182	1.3465	3.7093	2.9019	2.9019		4.5451	4.0011	4.0011	3.9041	3.9041	3.2539	2.6057	3.2539	2.6057
H7	2.1541	3.6978	1.0915	2.7520	2.7520	4.5451		1.7668	1.7668	2.5574	2.5574	3.0932	3.7588	3.0932	3.7588
H8	2.1760	2.8817	1.0901	3.4674	2.7532	4.0011	1.7668		1.7686	3.7677	3.1132	3.7530	4.3180	2.5416	3.7559
H9	2.1760	2.8817	1.0901	2.7532	3.4674	4.0011	1.7668	1.7686		3.1132	3.7677	2.5416	3.7559	3.7530	4.3180
H10	2.1595	3.7613	2.7654	1.0931	2.7553	3.9041	2.5574	3.7677	3.1132		2.5463	1.7716	1.7654	3.7573	3.1067
H11	2.1595	3.7613	2.7654	2.7553	1.0931	3.9041	2.5574	3.1132	3.7677	2.5463		3.7573	3.1067	1.7716	1.7654
H12	2.1709	2.9542	2.7477	1.0891	3.4666	3.2539	3.0932	3.7530	2.5416	1.7716	3.7573		1.7648	4.3117	3.7657
H13	2.1743	3.0013	3.4677	1.0906	2.7635	2.6057	3.7588	4.3180	3.7559	1.7654	3.1067	1.7648		3.7657	2.5665
H14	2.1709	2.9542	2.7477	3.4666	1.0891	3.2539	3.0932	2.5416	3.7530	3.7573	1.7716	4.3117	3.7657		1.7648
H15	2.1743	3.0013	3.4677	2.7635	1.0906	2.6057	3.7588	3.7559	4.3180	3.1067	1.7654	3.7657	2.5665	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.454	C1	C3	H7	109.456
C1	C3	H8	111.270	C1	C3	H9	111.270
C1	C4	H10	109.899	C1	C4	H12	111.047
C1	C4	H13	111.225	C1	C5	H11	109.899
C1	C5	H14	111.047	C1	C5	H15	111.225
S2	C1	C3	105.332	S2	C1	C4	109.962
S2	C1	C5	109.962	C3	C1	C4	110.394
C3	C1	C5	110.394	C4	C1	C5	110.670
H7	C3	H8	108.160	H7	C3	H9	108.160
H8	C3	H9	108.420	H10	C4	H12	108.553
H10	C4	H13	107.889	H11	C5	H14	108.553
H11	C5	H15	107.889	H12	C4	H13	108.125
H14	C5	H15	108.125

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/TZVP

States and conformations

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