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	hartrees
Energy at 0K	-550.282930
Energy at 298.15K	-550.293321
HF Energy	-550.282930
Nuclear repulsion energy	242.146609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3505	3102	2.08
2	A'	3503	3100	1.39
3	A'	3494	3092	3.29
4	A'	3330	2947	2.24
5	A'	3324	2941	2.85
6	A'	2989	2645	27.35
7	A'	1696	1501	4.33
8	A'	1690	1496	4.71
9	A'	1682	1489	0.53
10	A'	1588	1406	0.03
11	A'	1565	1385	1.77
12	A'	1383	1224	5.16
13	A'	1347	1192	41.98
14	A'	1153	1021	3.71
15	A'	1043	923	5.83
16	A'	1008	892	1.05
17	A'	923	817	0.09
18	A'	674	597	0.13
19	A'	399	353	0.35
20	A'	374	331	0.12
21	A'	291	258	0.57
22	A'	254	225	0.09
23	A"	3506	3103	1.82
24	A"	3503	3100	0.17
25	A"	3493	3091	0.09
26	A"	3323	2941	2.51
27	A"	1691	1497	3.10
28	A"	1681	1488	0.12
29	A"	1678	1485	0.03
30	A"	1564	1384	1.22
31	A"	1354	1199	17.64
32	A"	1131	1001	0.07
33	A"	1057	935	0.00
34	A"	1018	901	0.94
35	A"	404	358	0.20
36	A"	303	268	2.85
37	A"	255	225	1.08
38	A"	250	221	7.69
39	A"	213	188	2.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.324	-0.002	0.000
S2	-1.518	0.085	0.000
C3	0.846	1.467	0.000
C4	0.846	-0.738	1.274
C5	0.846	-0.738	-1.274
H6	-1.681	-1.264	0.000
H7	1.945	1.479	0.000
H8	0.494	2.005	-0.892
H9	0.494	2.005	0.892
H10	1.946	-0.749	1.285
H11	1.946	-0.749	-1.285
H12	0.495	-0.233	2.185
H13	0.493	-1.779	1.296
H14	0.495	-0.233	-2.185
H15	0.493	-1.779	-1.296

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8439	1.5589	1.5609	1.5609	2.3690	2.1961	2.2027	2.2027	2.2003	2.2003	2.2039	2.2061	2.2039	2.2061
S2	1.8439		2.7381	2.8086	2.8086	1.3592	3.7333	2.9202	2.9202	3.7879	3.7879	2.9879	3.0331	2.9879	3.0331
C3	1.5589	2.7381		2.5462	2.5462	3.7207	1.0995	1.0995	1.0995	2.7881	2.7881	2.7908	3.5131	2.7908	3.5131
C4	1.5609	2.8086	2.5462		2.5473	2.8782	2.7831	3.5124	2.7916	1.1003	2.7851	1.0993	1.0999	3.5129	2.7950
C5	1.5609	2.8086	2.5462	2.5473		2.8782	2.7831	2.7916	3.5124	2.7851	1.1003	3.5129	2.7950	1.0993	1.0999
H6	2.3690	1.3592	3.7207	2.8782	2.8782		4.5470	4.0264	4.0264	3.8822	3.8822	3.2513	2.5826	3.2513	2.5826
H7	2.1961	3.7333	1.0995	2.7831	2.7831	4.5470		1.7830	1.7830	2.5723	2.5723	3.1322	3.7956	3.1322	3.7956
H8	2.2027	2.9202	1.0995	3.5124	2.7916	4.0264	1.7830		1.7837	3.7992	3.1385	3.8049	4.3712	2.5850	3.8058
H9	2.2027	2.9202	1.0995	2.7916	3.5124	4.0264	1.7830	1.7837		3.1385	3.7992	2.5850	3.8058	3.8049	4.3712
H10	2.2003	3.7879	2.7881	1.1003	2.7851	3.8822	2.5723	3.7992	3.1385		2.5697	1.7841	1.7813	3.7964	3.1358
H11	2.2003	3.7879	2.7881	2.7851	1.1003	3.8822	2.5723	3.1385	3.7992	2.5697		3.7964	3.1358	1.7841	1.7813
H12	2.2039	2.9879	2.7908	1.0993	3.5129	3.2513	3.1322	3.8049	2.5850	1.7841	3.7964		1.7835	4.3701	3.8088
H13	2.2061	3.0331	3.5131	1.0999	2.7950	2.5826	3.7956	4.3712	3.8058	1.7813	3.1358	1.7835		3.8088	2.5918
H14	2.2039	2.9879	2.7908	3.5129	1.0993	3.2513	3.1322	2.5850	3.8049	3.7964	1.7841	4.3701	3.8088		1.7835
H15	2.2061	3.0331	3.5131	2.7950	1.0999	2.5826	3.7956	3.8058	4.3712	3.1358	1.7813	3.8088	2.5918	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	94.172	C1	C3	H7	110.201
C1	C3	H8	110.721	C1	C3	H9	110.721
C1	C4	H10	110.346	C1	C4	H12	110.685
C1	C4	H13	110.824	C1	C5	H11	110.346
C1	C5	H14	110.685	C1	C5	H15	110.824
S2	C1	C3	106.857	S2	C1	C4	110.881
S2	C1	C5	110.881	C3	C1	C4	109.404
C3	C1	C5	109.404	C4	C1	C5	109.366
H7	C3	H8	108.352	H7	C3	H9	108.352
H8	C3	H9	108.416	H10	C4	H12	108.405
H10	C4	H13	108.116	H11	C5	H14	108.405
H11	C5	H15	108.116	H12	C4	H13	108.378
H14	C5	H15	108.378

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

using model chemistry: B3PW91/STO-3G

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	-0.039
2	S	0.068
3	C	-0.232
4	C	-0.233
5	C	-0.233
6	H	-0.021
7	H	0.077
8	H	0.079
9	H	0.079
10	H	0.076
11	H	0.076
12	H	0.079
13	H	0.073
14	H	0.079
15	H	0.073

	x	y	z	Total
	0.759	-0.633	0.000	0.989
CHELPG
AIM
ESP

	x	y	z
x	4.990	0.259	0.000
y	0.259	4.389	0.000
z	0.000	0.000	3.448

<r²>	165.508
(<r²>)^1/2	12.865

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

using model chemistry: B3PW91/STO-3G

States and conformations

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