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	hartrees
Energy at 0K	-553.512450
Energy at 298.15K
HF Energy	-553.340857
Nuclear repulsion energy	243.494263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3156	21.73
2	A'	3142	3142	22.31
3	A'	3131	3131	34.32
4	A'	3073	3073	14.95
5	A'	3066	3066	24.81
6	A'	2718	2718	16.45
7	A'	1596	1596	10.45
8	A'	1583	1583	11.90
9	A'	1571	1571	0.47
10	A'	1496	1496	1.88
11	A'	1470	1470	15.84
12	A'	1283	1283	1.48
13	A'	1251	1251	43.96
14	A'	1109	1109	1.64
15	A'	971	971	3.79
16	A'	902	902	3.03
17	A'	822	822	1.73
18	A'	590	590	4.49
19	A'	401	401	0.85
20	A'	374	374	0.37
21	A'	308	308	0.38
22	A'	291	291	0.85
23	A"	3154	3154	22.36
24	A"	3148	3148	4.42
25	A"	3126	3126	0.66
26	A"	3062	3062	12.56
27	A"	1585	1585	9.98
28	A"	1569	1569	0.52
29	A"	1562	1562	0.01
30	A"	1471	1471	12.70
31	A"	1271	1271	5.91
32	A"	1094	1094	0.01
33	A"	1026	1026	0.02
34	A"	954	954	0.67
35	A"	407	407	0.32
36	A"	313	313	2.30
37	A"	290	290	0.01
38	A"	270	270	7.56
39	A"	233	233	13.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.343	-0.007	0.000
S2	-1.511	0.086	0.000
C3	0.840	1.456	0.000
C4	0.840	-0.733	1.266
C5	0.840	-0.733	-1.266
H6	-1.721	-1.241	0.000
H7	1.935	1.461	0.000
H8	0.487	1.984	-0.890
H9	0.487	1.984	0.890
H10	1.936	-0.745	1.275
H11	1.936	-0.745	-1.275
H12	0.483	-0.224	2.164
H13	0.484	-1.767	1.285
H14	0.483	-0.224	-2.164
H15	0.484	-1.767	-1.285

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8568	1.5454	1.5419	1.5419	2.4052	2.1656	2.1861	2.1861	2.1695	2.1695	2.1796	2.1839	2.1796	2.1839
S2	1.8568		2.7214	2.7938	2.7938	1.3438	3.7103	2.8960	2.8960	3.7684	3.7684	2.9591	3.0112	2.9591	3.0112
C3	1.5454	2.7214		2.5289	2.5289	3.7197	1.0945	1.0936	1.0936	2.7694	2.7694	2.7629	3.4884	2.7629	3.4884
C4	1.5419	2.7938	2.5289		2.5328	2.9025	2.7597	3.4868	2.7659	1.0959	2.7674	1.0925	1.0943	3.4868	2.7764
C5	1.5419	2.7938	2.5289	2.5328		2.9025	2.7597	2.7659	3.4868	2.7674	1.0959	3.4868	2.7764	1.0925	1.0943
H6	2.4052	1.3438	3.7197	2.9025	2.9025		4.5464	4.0089	4.0089	3.9050	3.9050	3.2523	2.6060	3.2523	2.6060
H7	2.1656	3.7103	1.0945	2.7597	2.7597	4.5464		1.7782	1.7782	2.5478	2.5478	3.1036	3.7658	3.1036	3.7658
H8	2.1861	2.8960	1.0936	3.4868	2.7659	4.0089	1.7782		1.7797	3.7728	3.1139	3.7688	4.3366	2.5495	3.7724
H9	2.1861	2.8960	1.0936	2.7659	3.4868	4.0089	1.7782	1.7797		3.1139	3.7728	2.5495	3.7724	3.7688	4.3366
H10	2.1695	3.7684	2.7694	1.0959	2.7674	3.9050	2.5478	3.7728	3.1139		2.5496	1.7820	1.7763	3.7699	3.1160
H11	2.1695	3.7684	2.7694	2.7674	1.0959	3.9050	2.5478	3.1139	3.7728	2.5496		3.7699	3.1160	1.7820	1.7763
H12	2.1796	2.9591	2.7629	1.0925	3.4868	3.2523	3.1036	3.7688	2.5495	1.7820	3.7699		1.7763	4.3287	3.7793
H13	2.1839	3.0112	3.4884	1.0943	2.7764	2.6060	3.7658	4.3366	3.7724	1.7763	3.1160	1.7763		3.7793	2.5707
H14	2.1796	2.9591	2.7629	3.4868	1.0925	3.2523	3.1036	2.5495	3.7688	3.7699	1.7820	4.3287	3.7793		1.7763
H15	2.1839	3.0112	3.4884	2.7764	1.0943	2.6060	3.7658	3.7724	4.3366	3.1160	1.7763	3.7793	2.5707	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.109	C1	C3	H7	109.038
C1	C3	H8	110.700	C1	C3	H9	110.700
C1	C4	H10	109.498	C1	C4	H12	110.497
C1	C4	H13	110.728	C1	C5	H11	109.498
C1	C5	H14	110.497	C1	C5	H15	110.728
S2	C1	C3	105.876	S2	C1	C4	110.227
S2	C1	C5	110.227	C3	C1	C4	109.991
C3	C1	C5	109.991	C4	C1	C5	110.434
H7	C3	H8	108.717	H7	C3	H9	108.717
H8	C3	H9	108.922	H10	C4	H12	109.033
H10	C4	H13	108.395	H11	C5	H14	109.033
H11	C5	H15	108.395	H12	C4	H13	108.641
H14	C5	H15	108.641

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

using model chemistry: B2PLYP=FULLultrafine/3-21G*

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=FULLultrafine/3-21G*

States and conformations

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