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	hartrees
Energy at 0K	-556.241644
Energy at 298.15K	-556.252172
HF Energy	-556.241644
Nuclear repulsion energy	242.489822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3066	3048	20.95
2	A'	3049	3031	20.87
3	A'	3037	3019	38.44
4	A'	2968	2951	21.51
5	A'	2958	2941	35.16
6	A'	2605	2589	9.80
7	A'	1433	1425	5.94
8	A'	1418	1409	7.92
9	A'	1403	1394	0.29
10	A'	1354	1346	0.74
11	A'	1326	1318	9.13
12	A'	1211	1204	1.86
13	A'	1138	1131	43.37
14	A'	1008	1003	1.46
15	A'	910	904	0.31
16	A'	842	837	2.31
17	A'	806	802	1.40
18	A'	567	564	5.05
19	A'	377	375	0.84
20	A'	352	350	0.58
21	A'	283	281	0.30
22	A'	269	267	0.53
23	A"	3064	3047	19.53
24	A"	3059	3042	6.64
25	A"	3033	3015	0.77
26	A"	2954	2936	19.47
27	A"	1420	1412	6.39
28	A"	1398	1390	0.16
29	A"	1389	1381	0.00
30	A"	1327	1319	8.76
31	A"	1201	1194	6.21
32	A"	1001	995	0.16
33	A"	918	913	0.02
34	A"	902	897	0.18
35	A"	384	382	0.60
36	A"	289	288	3.16
37	A"	268	266	0.01
38	A"	247	246	8.80
39	A"	201	200	5.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.360	-0.012	0.000
S2	-1.516	0.098	0.000
C3	0.839	1.449	0.000
C4	0.839	-0.737	1.265
C5	0.839	-0.737	-1.265
H6	-1.738	-1.253	0.000
H7	1.949	1.477	0.000
H8	0.483	1.991	-0.899
H9	0.483	1.991	0.899
H10	1.950	-0.761	1.293
H11	1.950	-0.761	-1.293
H12	0.477	-0.228	2.180
H13	0.480	-1.786	1.290
H14	0.477	-0.228	-2.180
H15	0.480	-1.786	-1.290

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8783	1.5373	1.5350	1.5350	2.4370	2.1776	2.1988	2.1988	2.1830	2.1830	2.1936	2.1967	2.1936	2.1967
S2	1.8783		2.7148	2.8001	2.8001	1.3684	3.7289	2.8959	2.8959	3.7978	3.7978	2.9710	3.0318	2.9710	3.0318
C3	1.5373	2.7148		2.5254	2.5254	3.7334	1.1101	1.1086	1.1086	2.7915	2.7915	2.7740	3.5008	2.7740	3.5008
C4	1.5350	2.8001	2.5254		2.5302	2.9167	2.7809	3.5002	2.7755	1.1120	2.7897	1.1074	1.1091	3.5010	2.7852
C5	1.5350	2.8001	2.5254	2.5302		2.9167	2.7809	2.7755	3.5002	2.7897	1.1120	3.5010	2.7852	1.1074	1.1091
H6	2.4370	1.3684	3.7334	2.9167	2.9167		4.5872	4.0325	4.0325	3.9393	3.9393	3.2719	2.6202	3.2719	2.6202
H7	2.1776	3.7289	1.1101	2.7809	2.7809	4.5872		1.7949	1.7949	2.5851	2.5851	3.1347	3.8037	3.1347	3.8037
H8	2.1988	2.8959	1.1086	3.5002	2.7755	4.0325	1.7949		1.7974	3.8126	3.1442	3.7952	4.3653	2.5627	3.7972
H9	2.1988	2.8959	1.1086	2.7755	3.5002	4.0325	1.7949	1.7974		3.1442	3.8126	2.5627	3.7972	3.7952	4.3653
H10	2.1830	3.7978	2.7915	1.1120	2.7897	3.9393	2.5851	3.8126	3.1442		2.5870	1.8003	1.7925	3.8104	3.1443
H11	2.1830	3.7978	2.7915	2.7897	1.1120	3.9393	2.5851	3.1442	3.8126	2.5870		3.8104	3.1443	1.8003	1.7925
H12	2.1936	2.9710	2.7740	1.1074	3.5010	3.2719	3.1347	3.7952	2.5627	1.8003	3.8104		1.7938	4.3595	3.8032
H13	2.1967	3.0318	3.5008	1.1091	2.7852	2.6202	3.8037	4.3653	3.7972	1.7925	3.1443	1.7938		3.8032	2.5797
H14	2.1936	2.9710	2.7740	3.5010	1.1074	3.2719	3.1347	2.5627	3.7952	3.8104	1.8003	4.3595	3.8032		1.7938
H15	2.1967	3.0318	3.5008	2.7852	1.1091	2.6202	3.8037	3.7972	4.3653	3.1443	1.7925	3.8032	2.5797	1.7938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.014	C1	C3	H7	109.628
C1	C3	H8	111.383	C1	C3	H9	111.383
C1	C4	H10	110.095	C1	C4	H12	111.203
C1	C4	H13	111.342	C1	C5	H11	110.095
C1	C5	H14	111.203	C1	C5	H15	111.342
S2	C1	C3	104.837	S2	C1	C4	109.836
S2	C1	C5	109.836	C3	C1	C4	110.571
C3	C1	C5	110.571	C4	C1	C5	111.015
H7	C3	H8	107.997	H7	C3	H9	107.997
H8	C3	H9	108.330	H10	C4	H12	108.414
H10	C4	H13	107.609	H11	C5	H14	108.414
H11	C5	H15	107.609	H12	C4	H13	108.052
H14	C5	H15	108.052

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.405
2	S	-0.090
3	C	0.031
4	C	0.049
5	C	0.049
6	H	0.078
7	H	0.033
8	H	0.039
9	H	0.039
10	H	0.028
11	H	0.028
12	H	0.037
13	H	0.024
14	H	0.037
15	H	0.024

	x	y	z	Total
	1.426	-0.728	0.000	1.601
CHELPG
AIM
ESP

	x	y	z
x	10.713	0.189	0.000
y	0.189	9.429	0.000
z	0.000	0.000	8.597

<r²>	167.206
(<r²>)^1/2	12.931

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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