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	hartrees
Energy at 0K	-556.742328
Energy at 298.15K	-556.753031
HF Energy	-556.742328
Nuclear repulsion energy	244.316751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	2993	25.85
2	A'	3092	2977	30.57
3	A'	3083	2967	37.08
4	A'	3031	2918	26.78
5	A'	3021	2908	36.56
6	A'	2671	2571	6.32
7	A'	1515	1458	7.27
8	A'	1501	1445	9.44
9	A'	1488	1432	0.31
10	A'	1433	1380	0.62
11	A'	1404	1351	9.68
12	A'	1252	1205	1.01
13	A'	1196	1152	38.96
14	A'	1060	1020	1.36
15	A'	940	905	0.53
16	A'	875	843	2.44
17	A'	815	784	1.69
18	A'	579	557	4.58
19	A'	392	377	0.72
20	A'	364	350	0.37
21	A'	293	282	0.39
22	A'	277	267	0.36
23	A"	3108	2992	26.89
24	A"	3102	2986	6.52
25	A"	3078	2962	1.42
26	A"	3017	2904	17.96
27	A"	1502	1446	8.56
28	A"	1485	1429	0.16
29	A"	1477	1422	0.00
30	A"	1405	1352	9.99
31	A"	1239	1192	3.71
32	A"	1049	1010	0.10
33	A"	972	935	0.01
34	A"	933	898	0.04
35	A"	400	385	0.28
36	A"	299	288	1.76
37	A"	274	263	0.07
38	A"	245	235	5.61
39	A"	199	192	7.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.348	-0.012	0.000
S2	-1.504	0.098	0.000
C3	0.835	1.442	0.000
C4	0.835	-0.735	1.259
C5	0.835	-0.735	-1.259
H6	-1.744	-1.223	0.000
H7	1.926	1.459	0.000
H8	0.487	1.977	-0.884
H9	0.487	1.977	0.884
H10	1.928	-0.762	1.277
H11	1.928	-0.762	-1.277
H12	0.488	-0.230	2.160
H13	0.475	-1.764	1.288
H14	0.488	-0.230	-2.160
H15	0.475	-1.764	-1.288

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8544	1.5331	1.5321	1.5321	2.4171	2.1581	2.1808	2.1808	2.1658	2.1658	2.1759	2.1787	2.1759	2.1787
S2	1.8544		2.6972	2.7838	2.7838	1.3430	3.6903	2.8767	2.8767	3.7610	3.7610	2.9568	3.0071	2.9568	3.0071
C3	1.5331	2.6972		2.5150	2.5150	3.7086	1.0915	1.0904	1.0904	2.7715	2.7715	2.7536	3.4738	2.7536	3.4738
C4	1.5321	2.7838	2.5150		2.5190	2.9114	2.7557	3.4744	2.7599	1.0934	2.7619	1.0893	1.0907	3.4742	2.7710
C5	1.5321	2.7838	2.5150	2.5190		2.9114	2.7557	2.7599	3.4744	2.7619	1.0934	3.4742	2.7710	1.0893	1.0907
H6	2.4171	1.3430	3.7086	2.9114	2.9114		4.5463	4.0001	4.0001	3.9148	3.9148	3.2614	2.6223	3.2614	2.6223
H7	2.1581	3.6903	1.0915	2.7557	2.7557	4.5463		1.7665	1.7665	2.5623	2.5623	3.0967	3.7627	3.0967	3.7627
H8	2.1808	2.8767	1.0904	3.4744	2.7599	4.0001	1.7665		1.7683	3.7745	3.1195	3.7603	4.3261	2.5495	3.7630
H9	2.1808	2.8767	1.0904	2.7599	3.4744	4.0001	1.7665	1.7683		3.1195	3.7745	2.5495	3.7630	3.7603	4.3261
H10	2.1658	3.7610	2.7715	1.0934	2.7619	3.9148	2.5623	3.7745	3.1195		2.5537	1.7707	1.7650	3.7641	3.1134
H11	2.1658	3.7610	2.7715	2.7619	1.0934	3.9148	2.5623	3.1195	3.7745	2.5537		3.7641	3.1134	1.7707	1.7650
H12	2.1759	2.9568	2.7536	1.0893	3.4742	3.2614	3.0967	3.7603	2.5495	1.7707	3.7641		1.7648	4.3206	3.7742
H13	2.1787	3.0071	3.4738	1.0907	2.7710	2.6223	3.7627	4.3261	3.7630	1.7650	3.1134	1.7648		3.7742	2.5760
H14	2.1759	2.9568	2.7536	3.4742	1.0893	3.2614	3.0967	2.5495	3.7603	3.7641	1.7707	4.3206	3.7742		1.7648
H15	2.1787	3.0071	3.4738	2.7710	1.0907	2.6223	3.7627	3.7630	4.3261	3.1134	1.7650	3.7742	2.5760	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.921	C1	C3	H7	109.471
C1	C3	H8	111.338	C1	C3	H9	111.338
C1	C4	H10	110.039	C1	C4	H12	111.084
C1	C4	H13	111.228	C1	C5	H11	110.039
C1	C5	H14	111.084	C1	C5	H15	111.228
S2	C1	C3	105.146	S2	C1	C4	110.216
S2	C1	C5	110.216	C3	C1	C4	110.274
C3	C1	C5	110.274	C4	C1	C5	110.589
H7	C3	H8	108.116	H7	C3	H9	108.116
H8	C3	H9	108.350	H10	C4	H12	108.441
H10	C4	H13	107.830	H11	C5	H14	108.441
H11	C5	H15	107.830	H12	C4	H13	108.109
H14	C5	H15	108.109

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

using model chemistry: B3LYP/Def2TZVPP

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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Number	Element	Mulliken
1	C	0.184
2	S	-0.226
3	C	-0.284
4	C	-0.270
5	C	-0.270
6	H	0.088
7	H	0.080
8	H	0.099
9	H	0.099
10	H	0.076
11	H	0.076
12	H	0.095
13	H	0.078
14	H	0.095
15	H	0.078

	x	y	z	Total
	1.515	-0.676	0.000	1.659
CHELPG
AIM
ESP

<r²>	165.770
(<r²>)^1/2	12.875

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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