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	hartrees
Energy at 0K	-553.512449
Energy at 298.15K	-553.523373
HF Energy	-553.340856
Nuclear repulsion energy	243.493585

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	22.19
3	A'	3131	3131	34.60
4	A'	3073	3073	14.84
5	A'	3065	3065	24.79
6	A'	2721	2721	16.43
7	A'	1596	1596	10.48
8	A'	1583	1583	11.70
9	A'	1571	1571	0.67
10	A'	1495	1495	1.86
11	A'	1468	1468	15.84
12	A'	1284	1284	1.45
13	A'	1251	1251	43.99
14	A'	1107	1107	1.66
15	A'	970	970	3.94
16	A'	904	904	2.89
17	A'	821	821	1.72
18	A'	589	589	4.49
19	A'	399	399	0.89
20	A'	374	374	0.35
21	A'	305	305	0.51
22	A'	288	288	0.68
23	A"	3154	3154	22.67
24	A"	3148	3148	4.29
25	A"	3125	3125	0.53
26	A"	3062	3062	12.52
27	A"	1585	1585	9.97
28	A"	1568	1568	0.53
29	A"	1561	1561	0.01
30	A"	1470	1470	12.74
31	A"	1272	1272	5.89
32	A"	1094	1094	0.01
33	A"	1026	1026	0.02
34	A"	954	954	0.68
35	A"	406	406	0.31
36	A"	312	312	2.57
37	A"	288	288	0.03
38	A"	267	267	8.31
39	A"	232	232	12.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.343	-0.007	0.000
S2	-1.511	0.087	0.000
C3	0.840	1.456	0.000
C4	0.840	-0.733	1.266
C5	0.840	-0.733	-1.266
H6	-1.722	-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	-0.223	2.164
H13	0.483	-1.767	1.286
H14	0.483	-0.223	-2.164
H15	0.483	-1.767	-1.286

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8569	1.5454	1.5419	1.5419	2.4056	2.1656	2.1862	2.1862	2.1696	2.1696	2.1794	2.1840	2.1794	2.1840
S2	1.8569		2.7212	2.7937	2.7937	1.3439	3.7102	2.8958	2.8958	3.7685	3.7685	2.9588	3.0112	2.9588	3.0112
C3	1.5454	2.7212		2.5289	2.5289	3.7199	1.0946	1.0936	1.0936	2.7698	2.7698	2.7626	3.4884	2.7626	3.4884
C4	1.5419	2.7937	2.5289		2.5330	2.9029	2.7599	3.4869	2.7660	1.0959	2.7678	1.0925	1.0943	3.4867	2.7768
C5	1.5419	2.7937	2.5289	2.5330		2.9029	2.7599	2.7660	3.4869	2.7678	1.0959	3.4867	2.7768	1.0925	1.0943
H6	2.4056	1.3439	3.7199	2.9029	2.9029		4.5468	4.0090	4.0090	3.9055	3.9055	3.2525	2.6064	3.2525	2.6064
H7	2.1656	3.7102	1.0946	2.7599	2.7599	4.5468		1.7782	1.7782	2.5485	2.5485	3.1034	3.7661	3.1034	3.7661
H8	2.1862	2.8958	1.0936	3.4869	2.7660	4.0090	1.7782		1.7796	3.7733	3.1144	3.7684	4.3367	2.5492	3.7724
H9	2.1862	2.8958	1.0936	2.7660	3.4869	4.0090	1.7782	1.7796		3.1144	3.7733	2.5492	3.7724	3.7684	4.3367
H10	2.1696	3.7685	2.7698	1.0959	2.7678	3.9055	2.5485	3.7733	3.1144		2.5502	1.7820	1.7762	3.7701	3.1165
H11	2.1696	3.7685	2.7698	2.7678	1.0959	3.9055	2.5485	3.1144	3.7733	2.5502		3.7701	3.1165	1.7820	1.7762
H12	2.1794	2.9588	2.7626	1.0925	3.4867	3.2525	3.1034	3.7684	2.5492	1.7820	3.7701		1.7763	4.3284	3.7795
H13	2.1840	3.0112	3.4884	1.0943	2.7768	2.6064	3.7661	4.3367	3.7724	1.7762	3.1165	1.7763		3.7795	2.5714
H14	2.1794	2.9588	2.7626	3.4867	1.0925	3.2525	3.1034	2.5492	3.7684	3.7701	1.7820	4.3284	3.7795		1.7763
H15	2.1840	3.0112	3.4884	2.7768	1.0943	2.6064	3.7661	3.7724	4.3367	3.1165	1.7762	3.7795	2.5714	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.125	C1	C3	H7	109.042
C1	C3	H8	110.706	C1	C3	H9	110.706
C1	C4	H10	109.513	C1	C4	H12	110.482
C1	C4	H13	110.734	C1	C5	H11	109.513
C1	C5	H14	110.482	C1	C5	H15	110.734
S2	C1	C3	105.861	S2	C1	C4	110.223
S2	C1	C5	110.223	C3	C1	C4	109.995
C3	C1	C5	109.995	C4	C1	C5	110.448
H7	C3	H8	108.714	H7	C3	H9	108.714
H8	C3	H9	108.911	H10	C4	H12	109.039
H10	C4	H13	108.386	H11	C5	H14	109.039
H11	C5	H15	108.386	H12	C4	H13	108.639
H14	C5	H15	108.639

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

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

States and conformations

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