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	hartrees
Energy at 0K	-556.446281
Energy at 298.15K	-556.456739
HF Energy	-556.446281
Nuclear repulsion energy	238.001584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3063	3040	28.74
2	A'	3038	3015	32.71
3	A'	3028	3004	43.54
4	A'	2969	2946	37.34
5	A'	2957	2935	39.78
6	A'	2402	2384	59.44
7	A'	1519	1507	8.12
8	A'	1505	1493	8.62
9	A'	1495	1484	0.82
10	A'	1434	1423	0.28
11	A'	1408	1398	10.97
12	A'	1237	1228	4.81
13	A'	1179	1170	62.07
14	A'	1047	1039	0.81
15	A'	925	918	0.55
16	A'	796	790	3.99
17	A'	774	769	4.04
18	A'	515	511	12.45
19	A'	385	382	1.06
20	A'	345	342	2.91
21	A'	280	278	0.68
22	A'	265	263	1.02
23	A"	3063	3040	39.95
24	A"	3057	3034	0.89
25	A"	3021	2998	2.55
26	A"	2952	2930	18.03
27	A"	1506	1495	7.13
28	A"	1493	1481	0.87
29	A"	1483	1471	0.00
30	A"	1409	1398	7.88
31	A"	1231	1222	10.13
32	A"	1040	1032	0.00
33	A"	976	968	0.01
34	A"	919	912	0.13
35	A"	391	388	0.38
36	A"	283	281	2.65
37	A"	265	263	0.00
38	A"	231	229	3.87
39	A"	190	188	17.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.406	-0.008	0.000
S2	-1.575	0.095	0.000
C3	0.867	1.470	0.000
C4	0.867	-0.744	1.280
C5	0.867	-0.744	-1.280
H6	-1.794	-1.283	0.000
H7	1.972	1.509	0.000
H8	0.506	2.003	-0.895
H9	0.506	2.003	0.895
H10	1.973	-0.770	1.316
H11	1.973	-0.770	-1.316
H12	0.502	-0.235	2.186
H13	0.506	-1.787	1.299
H14	0.502	-0.235	-2.186
H15	0.506	-1.787	-1.299

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9837	1.5488	1.5470	1.5470	2.5429	2.1799	2.2034	2.2034	2.1832	2.1832	2.1996	2.2047	2.1996	2.2047
S2	1.9837		2.8026	2.8818	2.8818	1.3949	3.8180	2.9613	2.9613	3.8814	3.8814	3.0330	3.0914	3.0330	3.0914
C3	1.5488	2.8026		2.5583	2.5583	3.8291	1.1054	1.1021	1.1021	2.8242	2.8242	2.7964	3.5252	2.7964	3.5252
C4	1.5470	2.8818	2.5583		2.5606	3.0016	2.8172	3.5226	2.7977	1.1069	2.8220	1.1011	1.1032	3.5222	2.8055
C5	1.5470	2.8818	2.5583	2.5606		3.0016	2.8172	2.7977	3.5226	2.8220	1.1069	3.5222	2.8055	1.1011	1.1032
H6	2.5429	1.3949	3.8291	3.0016	3.0016		4.6877	4.1091	4.1091	4.0229	4.0229	3.3388	2.6892	3.3388	2.6892
H7	2.1799	3.8180	1.1054	2.8172	2.8172	4.6877		1.7873	1.7873	2.6318	2.6318	3.1589	3.8336	3.1589	3.8336
H8	2.2034	2.9613	1.1021	3.5226	2.7977	4.1091	1.7873		1.7894	3.8381	3.1657	3.8076	4.3789	2.5837	3.8112
H9	2.2034	2.9613	1.1021	2.7977	3.5226	4.1091	1.7873	1.7894		3.1657	3.8381	2.5837	3.8112	3.8076	4.3789
H10	2.1832	3.8814	2.8242	1.1069	2.8220	4.0229	2.6318	3.8381	3.1657		2.6316	1.7907	1.7847	3.8355	3.1659
H11	2.1832	3.8814	2.8242	2.8220	1.1069	4.0229	2.6318	3.1657	3.8381	2.6316		3.8355	3.1659	1.7907	1.7847
H12	2.1996	3.0330	2.7964	1.1011	3.5222	3.3388	3.1589	3.8076	2.5837	1.7907	3.8355		1.7870	4.3715	3.8148
H13	2.2047	3.0914	3.5252	1.1032	2.8055	2.6892	3.8336	4.3789	3.8112	1.7847	3.1659	1.7870		3.8148	2.5984
H14	2.1996	3.0330	2.7964	3.5222	1.1011	3.3388	3.1589	2.5837	3.8076	3.8355	1.7907	4.3715	3.8148		1.7870
H15	2.2047	3.0914	3.5252	2.8055	1.1032	2.6892	3.8336	3.8112	4.3789	3.1659	1.7847	3.8148	2.5984	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.074	C1	C3	H7	109.291
C1	C3	H8	111.330	C1	C3	H9	111.330
C1	C4	H10	109.587	C1	C4	H12	111.210
C1	C4	H13	111.493	C1	C5	H11	109.587
C1	C5	H14	111.210	C1	C5	H15	111.493
S2	C1	C3	104.330	S2	C1	C4	108.786
S2	C1	C5	108.786	C3	C1	C4	111.455
C3	C1	C5	111.455	C4	C1	C5	111.703
H7	C3	H8	108.118	H7	C3	H9	108.118
H8	C3	H9	108.548	H10	C4	H12	108.397
H10	C4	H13	107.708	H11	C5	H14	108.397
H11	C5	H15	107.708	H12	C4	H13	108.330
H14	C5	H15	108.330

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	-0.132
2	S	-0.032
3	C	-0.353
4	C	-0.340
5	C	-0.340
6	H	0.030
7	H	0.125
8	H	0.138
9	H	0.138
10	H	0.121
11	H	0.121
12	H	0.141
13	H	0.121
14	H	0.141
15	H	0.121

	x	y	z	Total
	2.025	-0.964	0.000	2.243
CHELPG
AIM
ESP

	x	y	z
x	10.701	0.181	0.000
y	0.181	8.734	0.000
z	0.000	0.000	7.744

<r²>	173.548
(<r²>)^1/2	13.174

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

using model chemistry: BLYP/6-31G

States and conformations

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