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	hartrees
Energy at 0K	-555.460337
Energy at 298.15K	-555.471307
HF Energy	-554.805350
Nuclear repulsion energy	245.331455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3020	21.07
2	A'	3190	3008	20.88
3	A'	3179	2998	36.54
4	A'	3100	2923	14.13
5	A'	3094	2917	24.93
6	A'	2768	2610	17.42
7	A'	1576	1486	9.34
8	A'	1561	1472	10.19
9	A'	1548	1460	0.32
10	A'	1485	1400	1.46
11	A'	1456	1373	11.75
12	A'	1311	1236	0.11
13	A'	1254	1182	36.17
14	A'	1098	1035	2.30
15	A'	984	928	0.96
16	A'	908	856	5.40
17	A'	869	819	1.07
18	A'	623	587	3.41
19	A'	407	383	1.17
20	A'	381	359	0.18
21	A'	317	299	0.13
22	A'	297	280	1.07
23	A"	3202	3019	18.18
24	A"	3197	3015	5.03
25	A"	3175	2994	0.33
26	A"	3090	2914	13.60
27	A"	1563	1474	8.37
28	A"	1545	1457	0.39
29	A"	1538	1450	0.02
30	A"	1456	1373	10.61
31	A"	1297	1223	2.55
32	A"	1086	1024	0.12
33	A"	1000	943	0.02
34	A"	975	920	0.61
35	A"	414	390	0.60
36	A"	317	299	2.61
37	A"	299	282	0.21
38	A"	267	252	5.18
39	A"	213	200	15.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.342	-0.010	0.000
S2	-1.492	0.096	0.000
C3	0.828	1.438	0.000
C4	0.828	-0.731	1.254
C5	0.828	-0.731	-1.254
H6	-1.702	-1.232	0.000
H7	1.923	1.449	0.000
H8	0.477	1.970	-0.889
H9	0.477	1.970	0.889
H10	1.925	-0.753	1.266
H11	1.925	-0.753	-1.266
H12	0.477	-0.222	2.156
H13	0.467	-1.765	1.278
H14	0.477	-0.222	-2.156
H15	0.467	-1.765	-1.278

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8377	1.5267	1.5263	1.5263	2.3821	2.1511	2.1747	2.1747	2.1588	2.1588	2.1703	2.1747	2.1703	2.1747
S2	1.8377		2.6807	2.7644	2.7644	1.3442	3.6740	2.8606	2.8606	3.7416	3.7416	2.9371	2.9889	2.9371	2.9889
C3	1.5267	2.6807		2.5053	2.5053	3.6784	1.0952	1.0943	1.0943	2.7580	2.7580	2.7431	3.4668	2.7431	3.4668
C4	1.5263	2.7644	2.5053		2.5083	2.8683	2.7432	3.4663	2.7487	1.0966	2.7488	1.0934	1.0950	3.4655	2.7589
C5	1.5263	2.7644	2.5053	2.5083		2.8683	2.7432	2.7487	3.4663	2.7488	1.0966	3.4655	2.7589	1.0934	1.0950
H6	2.3821	1.3442	3.6784	2.8683	2.8683		4.5092	3.9743	3.9743	3.8712	3.8712	3.2275	2.5735	3.2275	2.5735
H7	2.1511	3.6740	1.0952	2.7432	2.7432	4.5092		1.7760	1.7760	2.5405	2.5405	3.0872	3.7525	3.0872	3.7525
H8	2.1747	2.8606	1.0943	3.4663	2.7487	3.9743	1.7760		1.7780	3.7631	3.1076	3.7519	4.3183	2.5320	3.7552
H9	2.1747	2.8606	1.0943	2.7487	3.4663	3.9743	1.7760	1.7780		3.1076	3.7631	2.5320	3.7552	3.7519	4.3183
H10	2.1588	3.7416	2.7580	1.0966	2.7488	3.8712	2.5405	3.7631	3.1076		2.5329	1.7800	1.7740	3.7535	3.1020
H11	2.1588	3.7416	2.7580	2.7488	1.0966	3.8712	2.5405	3.1076	3.7631	2.5329		3.7535	3.1020	1.7800	1.7740
H12	2.1703	2.9371	2.7431	1.0934	3.4655	3.2275	3.0872	3.7519	2.5320	1.7800	3.7535		1.7747	4.3114	3.7646
H13	2.1747	2.9889	3.4668	1.0950	2.7589	2.5735	3.7525	4.3183	3.7552	1.7740	3.1020	1.7747		3.7646	2.5566
H14	2.1703	2.9371	2.7431	3.4655	1.0934	3.2275	3.0872	2.5320	3.7519	3.7535	1.7800	4.3114	3.7646		1.7747
H15	2.1747	2.9889	3.4668	2.7589	1.0950	2.5735	3.7525	3.7552	4.3183	3.1020	1.7740	3.7646	2.5566	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.696	C1	C3	H7	109.150
C1	C3	H8	111.061	C1	C3	H9	111.061
C1	C4	H10	109.701	C1	C4	H12	110.801
C1	C4	H13	111.049	C1	C5	H11	109.701
C1	C5	H14	110.801	C1	C5	H15	111.049
S2	C1	C3	105.273	S2	C1	C4	110.179
S2	C1	C5	110.179	C3	C1	C4	110.290
C3	C1	C5	110.290	C4	C1	C5	110.510
H7	C3	H8	108.419	H7	C3	H9	108.419
H8	C3	H9	108.656	H10	C4	H12	108.743
H10	C4	H13	108.085	H11	C5	H14	108.743
H11	C5	H15	108.085	H12	C4	H13	108.385
H14	C5	H15	108.385

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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