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	hartrees
Energy at 0K	-556.275264
Energy at 298.15K	-556.285864
HF Energy	-556.275264
Nuclear repulsion energy	243.190687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3056	3024	28.88
2	A'	3039	3007	30.60
3	A'	3027	2995	47.86
4	A'	2969	2938	26.11
5	A'	2959	2928	42.62
6	A'	2544	2517	16.29
7	A'	1484	1469	9.78
8	A'	1467	1452	12.74
9	A'	1454	1438	0.33
10	A'	1392	1377	1.35
11	A'	1362	1348	14.97
12	A'	1222	1209	0.91
13	A'	1159	1146	47.36
14	A'	1032	1021	2.21
15	A'	923	913	0.50
16	A'	845	837	4.31
17	A'	805	797	1.64
18	A'	568	562	5.91
19	A'	383	379	1.06
20	A'	354	351	0.42
21	A'	294	291	0.08
22	A'	276	273	0.96
23	A"	3054	3022	29.31
24	A"	3049	3017	6.28
25	A"	3022	2990	1.39
26	A"	2954	2923	20.78
27	A"	1470	1455	10.11
28	A"	1449	1434	0.41
29	A"	1440	1425	0.03
30	A"	1362	1348	13.20
31	A"	1211	1199	4.38
32	A"	1020	1010	0.29
33	A"	942	932	0.01
34	A"	913	904	0.24
35	A"	388	384	0.24
36	A"	293	290	1.66
37	A"	278	275	0.00
38	A"	248	245	4.68
39	A"	202	200	13.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.358	-0.012	0.000
S2	-1.511	0.097	0.000
C3	0.837	1.447	0.000
C4	0.837	-0.736	1.263
C5	0.837	-0.736	-1.263
H6	-1.734	-1.249	0.000
H7	1.939	1.476	0.000
H8	0.484	1.987	-0.892
H9	0.484	1.987	0.892
H10	1.940	-0.760	1.293
H11	1.940	-0.760	-1.293
H12	0.478	-0.231	2.172
H13	0.480	-1.777	1.291
H14	0.478	-0.231	-2.172
H15	0.480	-1.777	-1.291

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8717	1.5352	1.5331	1.5331	2.4299	2.1708	2.1920	2.1920	2.1765	2.1765	2.1864	2.1908	2.1864	2.1908
S2	1.8717		2.7083	2.7932	2.7932	1.3640	3.7151	2.8892	2.8892	3.7839	3.7839	2.9634	3.0242	2.9634	3.0242
C3	1.5352	2.7083		2.5219	2.5219	3.7249	1.1022	1.1007	1.1007	2.7856	2.7856	2.7678	3.4914	2.7678	3.4914
C4	1.5331	2.7932	2.5219		2.5269	2.9100	2.7751	3.4903	2.7700	1.1042	2.7845	1.0996	1.1014	3.4908	2.7815
C5	1.5331	2.7932	2.5219	2.5269		2.9100	2.7751	2.7700	3.4903	2.7845	1.1042	3.4908	2.7815	1.0996	1.1014
H6	2.4299	1.3640	3.7249	2.9100	2.9100		4.5728	4.0228	4.0228	3.9256	3.9256	3.2629	2.6170	3.2629	2.6170
H7	2.1708	3.7151	1.1022	2.7751	2.7751	4.5728		1.7811	1.7811	2.5827	2.5827	3.1246	3.7917	3.1246	3.7917
H8	2.1920	2.8892	1.1007	3.4903	2.7700	4.0228	1.7811		1.7844	3.7998	3.1344	3.7824	4.3513	2.5602	3.7852
H9	2.1920	2.8892	1.1007	2.7700	3.4903	4.0228	1.7811	1.7844		3.1344	3.7998	2.5602	3.7852	3.7824	4.3513
H10	2.1765	3.7839	2.7856	1.1042	2.7845	3.9256	2.5827	3.7998	3.1344		2.5858	1.7863	1.7796	3.7979	3.1373
H11	2.1765	3.7839	2.7856	2.7845	1.1042	3.9256	2.5827	3.1344	3.7998	2.5858		3.7979	3.1373	1.7863	1.7796
H12	2.1864	2.9634	2.7678	1.0996	3.4908	3.2629	3.1246	3.7824	2.5602	1.7863	3.7979		1.7801	4.3440	3.7925
H13	2.1908	3.0242	3.4914	1.1014	2.7815	2.6170	3.7917	4.3513	3.7852	1.7796	3.1373	1.7801		3.7925	2.5816
H14	2.1864	2.9634	2.7678	3.4908	1.0996	3.2629	3.1246	2.5602	3.7824	3.7979	1.7863	4.3440	3.7925		1.7801
H15	2.1908	3.0242	3.4914	2.7815	1.1014	2.6170	3.7917	3.7852	4.3513	3.1373	1.7796	3.7925	2.5816	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.078	C1	C3	H7	109.692
C1	C3	H8	111.457	C1	C3	H9	111.457
C1	C4	H10	110.170	C1	C4	H12	111.227
C1	C4	H13	111.471	C1	C5	H11	110.170
C1	C5	H14	111.227	C1	C5	H15	111.471
S2	C1	C3	104.865	S2	C1	C4	109.846
S2	C1	C5	109.846	C3	C1	C4	110.556
C3	C1	C5	110.556	C4	C1	C5	111.000
H7	C3	H8	107.901	H7	C3	H9	107.901
H8	C3	H9	108.298	H10	C4	H12	108.308
H10	C4	H13	107.576	H11	C5	H14	108.308
H11	C5	H15	107.576	H12	C4	H13	107.952
H14	C5	H15	107.952

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

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.294
2	S	-0.105
3	C	-0.618
4	C	-0.578
5	C	-0.578
6	H	0.147
7	H	0.221
8	H	0.235
9	H	0.235
10	H	0.212
11	H	0.212
12	H	0.239
13	H	0.216
14	H	0.239
15	H	0.216

	x	y	z	Total
	1.675	-0.842	0.000	1.875
CHELPG
AIM
ESP

	x	y	z
x	11.346	0.025	0.000
y	0.025	9.639	0.000
z	0.000	0.000	8.971

<r²>	167.067
(<r²>)^1/2	12.925

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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