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	hartrees
Energy at 0K	-548.397622
Energy at 298.15K	-548.407856
HF Energy	-548.397622
Nuclear repulsion energy	243.732650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3466	3104	0.29
2	A'	3464	3102	0.14
3	A'	3453	3092	0.95
4	A'	3293	2948	1.00
5	A'	3284	2941	1.60
6	A'	2940	2633	24.06
7	A'	1648	1476	8.37
8	A'	1643	1471	7.90
9	A'	1634	1463	1.22
10	A'	1536	1375	1.10
11	A'	1514	1356	9.05
12	A'	1364	1221	5.03
13	A'	1318	1181	49.02
14	A'	1125	1007	3.92
15	A'	1018	912	6.44
16	A'	992	888	1.00
17	A'	914	818	0.37
18	A'	673	603	0.07
19	A'	383	343	0.38
20	A'	362	324	0.32
21	A'	282	252	0.71
22	A'	249	223	0.12
23	A"	3467	3105	0.13
24	A"	3464	3102	0.01
25	A"	3452	3091	0.01
26	A"	3284	2941	1.03
27	A"	1644	1472	5.58
28	A"	1633	1462	0.34
29	A"	1630	1459	0.07
30	A"	1513	1354	7.80
31	A"	1336	1196	18.64
32	A"	1106	991	0.01
33	A"	1030	923	0.00
34	A"	1001	896	2.36
35	A"	391	350	0.11
36	A"	297	266	3.96
37	A"	249	223	0.04
38	A"	229	205	5.51
39	A"	207	186	6.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	-0.001	0.000
S2	-1.507	0.086	0.000
C3	0.839	1.455	0.000
C4	0.839	-0.732	1.262
C5	0.839	-0.732	-1.262
H6	-1.651	-1.272	0.000
H7	1.940	1.462	0.000
H8	0.485	1.990	-0.894
H9	0.485	1.990	0.894
H10	1.941	-0.745	1.267
H11	1.941	-0.745	-1.267
H12	0.489	-0.223	2.172
H13	0.481	-1.773	1.280
H14	0.489	-0.223	-2.172
H15	0.481	-1.773	-1.280

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8320	1.5446	1.5470	1.5470	2.3476	2.1804	2.1885	2.1885	2.1858	2.1858	2.1901	2.1917	2.1901	2.1917
S2	1.8320		2.7168	2.7867	2.7867	1.3648	3.7116	2.8976	2.8976	3.7662	3.7662	2.9664	3.0073	2.9664	3.0073
C3	1.5446	2.7168		2.5247	2.5247	3.6927	1.1007	1.1006	1.1006	2.7675	2.7675	2.7674	3.4908	2.7674	3.4908
C4	1.5470	2.7867	2.5247		2.5233	2.8434	2.7597	3.4904	2.7695	1.1016	2.7584	1.1004	1.1011	3.4891	2.7698
C5	1.5470	2.7867	2.5247	2.5233		2.8434	2.7597	2.7695	3.4904	2.7584	1.1016	3.4891	2.7698	1.1004	1.1011
H6	2.3476	1.3648	3.6927	2.8434	2.8434		4.5130	4.0003	4.0003	3.8451	3.8451	3.2247	2.5365	3.2247	2.5365
H7	2.1804	3.7116	1.1007	2.7597	2.7597	4.5130		1.7874	1.7874	2.5448	2.5448	3.1087	3.7724	3.1087	3.7724
H8	2.1885	2.8976	1.1006	3.4904	2.7695	4.0003	1.7874		1.7883	3.7778	3.1207	3.7820	4.3459	2.5561	3.7828
H9	2.1885	2.8976	1.1006	2.7695	3.4904	4.0003	1.7874	1.7883		3.1207	3.7778	2.5561	3.7828	3.7820	4.3459
H10	2.1858	3.7662	2.7675	1.1016	2.7584	3.8451	2.5448	3.7778	3.1207		2.5345	1.7885	1.7857	3.7697	3.1107
H11	2.1858	3.7662	2.7675	2.7584	1.1016	3.8451	2.5448	3.1207	3.7778	2.5345		3.7697	3.1107	1.7885	1.7857
H12	2.1901	2.9664	2.7674	1.1004	3.4891	3.2247	3.1087	3.7820	2.5561	1.7885	3.7697		1.7882	4.3448	3.7841
H13	2.1917	3.0073	3.4908	1.1011	2.7698	2.5365	3.7724	4.3459	3.7828	1.7857	3.1107	1.7882		3.7841	2.5598
H14	2.1901	2.9664	2.7674	3.4891	1.1004	3.2247	3.1087	2.5561	3.7820	3.7697	1.7885	4.3448	3.7841		1.7882
H15	2.1917	3.0073	3.4908	2.7698	1.1011	2.5365	3.7724	3.7828	4.3459	3.1107	1.7857	3.7841	2.5598	1.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	93.352	C1	C3	H7	109.891
C1	C3	H8	110.531	C1	C3	H9	110.531
C1	C4	H10	110.096	C1	C4	H12	110.508
C1	C4	H13	110.585	C1	C5	H11	110.096
C1	C5	H14	110.508	C1	C5	H15	110.585
S2	C1	C3	106.831	S2	C1	C4	110.841
S2	C1	C5	110.841	C3	C1	C4	109.500
C3	C1	C5	109.500	C4	C1	C5	109.287
H7	C3	H8	108.583	H7	C3	H9	108.583
H8	C3	H9	108.667	H10	C4	H12	108.633
H10	C4	H13	108.321	H11	C5	H14	108.633
H11	C5	H15	108.321	H12	C4	H13	108.637
H14	C5	H15	108.637

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

using model chemistry: LSDA/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	-0.049
2	S	0.046
3	C	-0.276
4	C	-0.276
5	C	-0.276
6	H	0.000
7	H	0.093
8	H	0.095
9	H	0.095
10	H	0.091
11	H	0.091
12	H	0.095
13	H	0.088
14	H	0.095
15	H	0.088

	x	y	z	Total
	0.813	-0.700	0.000	1.072
CHELPG
AIM
ESP

	x	y	z
x	4.878	0.233	0.000
y	0.233	4.308	0.000
z	0.000	0.000	3.368

<r²>	163.064
(<r²>)^1/2	12.770

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

using model chemistry: LSDA/STO-3G

States and conformations

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