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	hartrees
Energy at 0K	-555.792769
Energy at 298.15K	-555.803787
HF Energy	-554.836995
Nuclear repulsion energy	246.016102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3213	17.53
2	A'	3199	3199	19.76
3	A'	3190	3190	26.90
4	A'	3118	3118	13.52
5	A'	3112	3112	20.77
6	A'	2771	2771	3.71
7	A'	1564	1564	6.60
8	A'	1551	1551	8.44
9	A'	1536	1536	0.26
10	A'	1471	1471	1.18
11	A'	1446	1446	9.88
12	A'	1306	1306	0.26
13	A'	1241	1241	38.91
14	A'	1094	1094	1.96
15	A'	982	982	0.73
16	A'	906	906	4.37
17	A'	874	874	1.17
18	A'	625	625	3.20
19	A'	402	402	0.83
20	A'	379	379	0.15
21	A'	317	317	0.09
22	A'	293	293	0.85
23	A"	3211	3211	13.64
24	A"	3206	3206	4.91
25	A"	3186	3186	0.55
26	A"	3109	3109	11.39
27	A"	1553	1553	7.00
28	A"	1533	1533	0.25
29	A"	1527	1527	0.00
30	A"	1447	1447	9.93
31	A"	1291	1291	2.62
32	A"	1083	1083	0.15
33	A"	999	999	0.01
34	A"	974	974	0.44
35	A"	409	409	0.38
36	A"	316	316	2.17
37	A"	300	300	0.10
38	A"	272	272	3.99
39	A"	225	225	12.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.336	-0.009	0.000
S2	-1.492	0.091	0.000
C3	0.829	1.436	0.000
C4	0.829	-0.727	1.251
C5	0.829	-0.727	-1.251
H6	-1.720	-1.226	0.000
H7	1.919	1.448	0.000
H8	0.483	1.970	-0.884
H9	0.483	1.970	0.884
H10	1.920	-0.750	1.260
H11	1.920	-0.750	-1.260
H12	0.486	-0.222	2.152
H13	0.472	-1.755	1.280
H14	0.486	-0.222	-2.152
H15	0.472	-1.755	-1.280

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8307	1.5262	1.5244	1.5244	2.3896	2.1507	2.1717	2.1717	2.1553	2.1553	2.1676	2.1696	2.1676	2.1696
S2	1.8307		2.6823	2.7604	2.7604	1.3370	3.6706	2.8652	2.8652	3.7329	3.7329	2.9395	2.9835	2.9395	2.9835
C3	1.5262	2.6823		2.4985	2.4985	3.6857	1.0899	1.0889	1.0889	2.7487	2.7487	2.7382	3.4568	2.7382	3.4568
C4	1.5244	2.7604	2.4985		2.5020	2.8829	2.7353	3.4567	2.7436	1.0913	2.7377	1.0878	1.0892	3.4570	2.7550
C5	1.5244	2.7604	2.4985	2.5020		2.8829	2.7353	2.7436	3.4567	2.7377	1.0913	3.4570	2.7550	1.0878	1.0892
H6	2.3896	1.3370	3.6857	2.8829	2.8829		4.5156	3.9809	3.9809	3.8810	3.8810	3.2410	2.5921	3.2410	2.5921
H7	2.1507	3.6706	1.0899	2.7353	2.7353	4.5156		1.7651	1.7651	2.5332	2.5332	3.0777	3.7407	3.0777	3.7407
H8	2.1717	2.8652	1.0889	3.4567	2.7436	3.9809	1.7651		1.7670	3.7493	3.0992	3.7442	4.3078	2.5327	3.7463
H9	2.1717	2.8652	1.0889	2.7436	3.4567	3.9809	1.7651	1.7670		3.0992	3.7493	2.5327	3.7463	3.7442	4.3078
H10	2.1553	3.7329	2.7487	1.0913	2.7377	3.8810	2.5332	3.7493	3.0992		2.5197	1.7691	1.7634	3.7381	3.0917
H11	2.1553	3.7329	2.7487	2.7377	1.0913	3.8810	2.5332	3.0992	3.7493	2.5197		3.7381	3.0917	1.7691	1.7634
H12	2.1676	2.9395	2.7382	1.0878	3.4570	3.2410	3.0777	3.7442	2.5327	1.7691	3.7381		1.7637	4.3036	3.7583
H13	2.1696	2.9835	3.4568	1.0892	2.7550	2.5921	3.7407	4.3078	3.7463	1.7634	3.0917	1.7637		3.7583	2.5594
H14	2.1676	2.9395	2.7382	3.4570	1.0878	3.2410	3.0777	2.5327	3.7442	3.7381	1.7691	4.3036	3.7583		1.7637
H15	2.1696	2.9835	3.4568	2.7550	1.0892	2.5921	3.7407	3.7463	4.3078	3.0917	1.7634	3.7583	2.5594	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.701	C1	C3	H7	109.464
C1	C3	H8	111.189	C1	C3	H9	111.189
C1	C4	H10	109.861	C1	C4	H12	111.047
C1	C4	H13	111.126	C1	C5	H11	109.861
C1	C5	H14	111.047	C1	C5	H15	111.126
S2	C1	C3	105.719	S2	C1	C4	110.390
S2	C1	C5	110.390	C3	C1	C4	109.974
C3	C1	C5	109.974	C4	C1	C5	110.300
H7	C3	H8	108.219	H7	C3	H9	108.219
H8	C3	H9	108.465	H10	C4	H12	108.554
H10	C4	H13	107.939	H11	C5	H14	108.554
H11	C5	H15	107.939	H12	C4	H13	108.216
H14	C5	H15	108.216

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

using model chemistry: MP3=FULL/6-31G(2df,p)

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: MP3=FULL/6-31G(2df,p)

States and conformations

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