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	hartrees
Energy at 0K	-556.115573
Energy at 298.15K
HF Energy	-555.968209
Nuclear repulsion energy	240.744364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3159	25.46
2	A'	3139	3139	29.96
3	A'	3128	3128	40.32
4	A'	3062	3062	28.16
5	A'	3053	3053	33.27
6	A'	2505	2505	51.61
7	A'	1573	1573	10.29
8	A'	1560	1560	11.27
9	A'	1550	1550	0.64
10	A'	1491	1491	0.97
11	A'	1466	1466	14.51
12	A'	1300	1300	2.29
13	A'	1239	1239	55.81
14	A'	1094	1094	1.29
15	A'	975	975	1.02
16	A'	840	840	5.63
17	A'	820	820	4.28
18	A'	556	556	11.16
19	A'	402	402	1.30
20	A'	366	366	1.22
21	A'	295	295	0.66
22	A'	280	280	1.25
23	A"	3159	3159	33.92
24	A"	3154	3154	0.24
25	A"	3123	3123	1.44
26	A"	3049	3049	16.63
27	A"	1561	1561	8.62
28	A"	1548	1548	1.02
29	A"	1539	1539	0.00
30	A"	1466	1466	11.55
31	A"	1292	1292	7.02
32	A"	1086	1086	0.00
33	A"	1017	1017	0.02
34	A"	967	967	0.44
35	A"	407	407	0.46
36	A"	300	300	2.19
37	A"	277	277	0.01
38	A"	245	245	4.02
39	A"	197	197	20.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.390	-0.007	0.000
S2	-1.549	0.092	0.000
C3	0.855	1.458	0.000
C4	0.855	-0.737	1.268
C5	0.855	-0.737	-1.268
H6	-1.770	-1.269	0.000
H7	1.952	1.489	0.000
H8	0.496	1.987	-0.888
H9	0.496	1.987	0.888
H10	1.953	-0.760	1.297
H11	1.953	-0.760	-1.297
H12	0.494	-0.231	2.168
H13	0.495	-1.771	1.287
H14	0.494	-0.231	-2.168
H15	0.495	-1.771	-1.287

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9416	1.5371	1.5359	1.5359	2.5013	2.1626	2.1852	2.1852	2.1662	2.1662	2.1819	2.1868	2.1819	2.1868
S2	1.9416		2.7658	2.8421	2.8421	1.3783	3.7696	2.9269	2.9269	3.8303	3.8303	2.9966	3.0507	2.9966	3.0507
C3	1.5371	2.7658		2.5354	2.5354	3.7852	1.0969	1.0943	1.0943	2.7944	2.7944	2.7716	3.4953	2.7716	3.4953
C4	1.5359	2.8421	2.5354		2.5369	2.9634	2.7869	3.4929	2.7735	1.0980	2.7902	1.0934	1.0955	3.4921	2.7804
C5	1.5359	2.8421	2.5354	2.5369		2.9634	2.7869	2.7735	3.4929	2.7902	1.0980	3.4921	2.7804	1.0934	1.0955
H6	2.5013	1.3783	3.7852	2.9634	2.9634		4.6319	4.0651	4.0651	3.9743	3.9743	3.3020	2.6529	3.3020	2.6529
H7	2.1626	3.7696	1.0969	2.7869	2.7869	4.6319		1.7761	1.7761	2.5965	2.5965	3.1274	3.7959	3.1274	3.7959
H8	2.1852	2.9269	1.0943	3.4929	2.7735	4.0651	1.7761		1.7769	3.8004	3.1360	3.7760	4.3426	2.5601	3.7794
H9	2.1852	2.9269	1.0943	2.7735	3.4929	4.0651	1.7761	1.7769		3.1360	3.8004	2.5601	3.7794	3.7760	4.3426
H10	2.1662	3.8303	2.7944	1.0980	2.7902	3.9743	2.5965	3.8004	3.1360		2.5937	1.7793	1.7739	3.7962	3.1342
H11	2.1662	3.8303	2.7944	2.7902	1.0980	3.9743	2.5965	3.1360	3.8004	2.5937		3.7962	3.1342	1.7793	1.7739
H12	2.1819	2.9966	2.7716	1.0934	3.4921	3.3020	3.1274	3.7760	2.5601	1.7793	3.7962		1.7748	4.3356	3.7829
H13	2.1868	3.0507	3.4953	1.0955	2.7804	2.6529	3.7959	4.3426	3.7794	1.7739	3.1342	1.7748		3.7829	2.5742
H14	2.1819	2.9966	2.7716	3.4921	1.0934	3.3020	3.1274	2.5601	3.7760	3.7962	1.7793	4.3356	3.7829		1.7748
H15	2.1868	3.0507	3.4953	2.7804	1.0955	2.6529	3.7959	3.7794	4.3426	3.1342	1.7739	3.7829	2.5742	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.296	C1	C3	H7	109.235
C1	C3	H8	111.167	C1	C3	H9	111.167
C1	C4	H10	109.532	C1	C4	H12	111.042
C1	C4	H13	111.313	C1	C5	H11	109.532
C1	C5	H14	111.042	C1	C5	H15	111.313
S2	C1	C3	104.726	S2	C1	C4	109.069
S2	C1	C5	109.069	C3	C1	C4	111.188
C3	C1	C5	111.188	C4	C1	C5	111.353
H7	C3	H8	108.309	H7	C3	H9	108.309
H8	C3	H9	108.568	H10	C4	H12	108.569
H10	C4	H13	107.939	H11	C5	H14	108.569
H11	C5	H15	107.939	H12	C4	H13	108.350
H14	C5	H15	108.350

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

using model chemistry: B2PLYP=FULLultrafine/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=FULLultrafine/6-31G

States and conformations

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