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	hartrees
Energy at 0K	-556.270097
Energy at 298.15K	-556.280926
HF Energy	-556.044663
Nuclear repulsion energy	244.350974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3006	26.16
2	A'	3154	2991	27.71
3	A'	3143	2980	42.27
4	A'	3081	2922	20.26
5	A'	3072	2914	31.48
6	A'	2722	2581	23.31
7	A'	1563	1482	7.22
8	A'	1549	1469	8.37
9	A'	1536	1457	0.41
10	A'	1476	1400	0.64
11	A'	1447	1372	8.42
12	A'	1290	1224	0.49
13	A'	1232	1169	41.99
14	A'	1087	1031	2.03
15	A'	966	916	1.02
16	A'	896	850	4.89
17	A'	843	800	1.73
18	A'	599	568	5.39
19	A'	398	377	1.11
20	A'	372	353	0.34
21	A'	304	288	0.26
22	A'	287	272	0.86
23	A"	3169	3005	26.29
24	A"	3163	3000	5.58
25	A"	3137	2975	0.73
26	A"	3068	2910	16.10
27	A"	1551	1471	7.13
28	A"	1533	1454	0.43
29	A"	1526	1447	0.00
30	A"	1447	1373	7.13
31	A"	1277	1211	3.70
32	A"	1075	1020	0.05
33	A"	993	942	0.01
34	A"	958	909	0.37
35	A"	405	385	0.51
36	A"	307	291	2.85
37	A"	287	273	0.00
38	A"	257	244	6.22
39	A"	209	198	12.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.349	-0.009	0.000
S2	-1.505	0.093	0.000
C3	0.835	1.444	0.000
C4	0.835	-0.732	1.259
C5	0.835	-0.732	-1.259
H6	-1.732	-1.234	0.000
H7	1.929	1.463	0.000
H8	0.485	1.979	-0.887
H9	0.485	1.979	0.887
H10	1.930	-0.757	1.275
H11	1.930	-0.757	-1.275
H12	0.486	-0.227	2.162
H13	0.477	-1.765	1.286
H14	0.486	-0.227	-2.162
H15	0.477	-1.765	-1.286

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8560	1.5323	1.5308	1.5308	2.4148	2.1601	2.1815	2.1815	2.1651	2.1651	2.1770	2.1805	2.1770	2.1805
S2	1.8560		2.7018	2.7815	2.7815	1.3462	3.6974	2.8821	2.8821	3.7613	3.7613	2.9557	3.0050	2.9557	3.0050
C3	1.5323	2.7018		2.5141	2.5141	3.7100	1.0946	1.0933	1.0933	2.7697	2.7697	2.7544	3.4761	2.7544	3.4761
C4	1.5308	2.7815	2.5141		2.5171	2.9027	2.7572	3.4753	2.7591	1.0960	2.7605	1.0922	1.0941	3.4749	2.7692
C5	1.5308	2.7815	2.5141	2.5171		2.9027	2.7572	2.7591	3.4753	2.7605	1.0960	3.4749	2.7692	1.0922	1.0941
H6	2.4148	1.3462	3.7100	2.9027	2.9027		4.5479	4.0039	4.0039	3.9075	3.9075	3.2569	2.6102	3.2569	2.6102
H7	2.1601	3.6974	1.0946	2.7572	2.7572	4.5479		1.7715	1.7715	2.5604	2.5604	3.1005	3.7668	3.1005	3.7668
H8	2.1815	2.8821	1.0933	3.4753	2.7591	4.0039	1.7715		1.7740	3.7750	3.1188	3.7632	4.3295	2.5479	3.7661
H9	2.1815	2.8821	1.0933	2.7591	3.4753	4.0039	1.7715	1.7740		3.1188	3.7750	2.5479	3.7661	3.7632	4.3295
H10	2.1651	3.7613	2.7697	1.0960	2.7605	3.9075	2.5604	3.7750	3.1188		2.5503	1.7760	1.7695	3.7656	3.1126
H11	2.1651	3.7613	2.7697	2.7605	1.0960	3.9075	2.5604	3.1188	3.7750	2.5503		3.7656	3.1126	1.7760	1.7695
H12	2.1770	2.9557	2.7544	1.0922	3.4749	3.2569	3.1005	3.7632	2.5479	1.7760	3.7656		1.7708	4.3234	3.7751
H13	2.1805	3.0050	3.4761	1.0941	2.7692	2.6102	3.7668	4.3295	3.7661	1.7695	3.1126	1.7708		3.7751	2.5711
H14	2.1770	2.9557	2.7544	3.4749	1.0922	3.2569	3.1005	2.5479	3.7632	3.7656	1.7760	4.3234	3.7751		1.7708
H15	2.1805	3.0050	3.4761	2.7692	1.0941	2.6102	3.7668	3.7661	4.3295	3.1126	1.7695	3.7751	2.5711	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.597	C1	C3	H7	109.503
C1	C3	H8	111.268	C1	C3	H9	111.268
C1	C4	H10	109.916	C1	C4	H12	111.082
C1	C4	H13	111.256	C1	C5	H11	109.916
C1	C5	H14	111.082	C1	C5	H15	111.256
S2	C1	C3	105.366	S2	C1	C4	110.059
S2	C1	C5	110.059	C3	C1	C4	110.319
C3	C1	C5	110.319	C4	C1	C5	110.599
H7	C3	H8	108.127	H7	C3	H9	108.127
H8	C3	H9	108.441	H10	C4	H12	108.504
H10	C4	H13	107.793	H11	C5	H14	108.504
H11	C5	H15	107.793	H12	C4	H13	108.182
H14	C5	H15	108.182

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

using model chemistry: B2PLYP=FULL/6-31G*

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/6-31G*

States and conformations

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