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	hartrees
Energy at 0K	-556.291278
Energy at 298.15K	-556.301849
HF Energy	-556.291278
Nuclear repulsion energy	243.083690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3028	24.39
2	A'	3038	3011	26.75
3	A'	3027	3000	42.42
4	A'	2967	2940	23.13
5	A'	2958	2931	37.00
6	A'	2608	2584	8.50
7	A'	1463	1449	8.33
8	A'	1448	1435	10.75
9	A'	1434	1421	0.64
10	A'	1376	1363	1.12
11	A'	1346	1334	13.88
12	A'	1215	1203	1.05
13	A'	1149	1139	47.59
14	A'	1020	1011	2.13
15	A'	913	905	0.47
16	A'	847	839	3.98
17	A'	801	794	1.67
18	A'	565	560	5.95
19	A'	377	373	1.04
20	A'	353	349	0.44
21	A'	285	282	0.31
22	A'	271	269	0.64
23	A"	3054	3026	24.05
24	A"	3048	3021	6.27
25	A"	3023	2995	0.84
26	A"	2953	2926	18.52
27	A"	1451	1438	8.73
28	A"	1430	1417	0.35
29	A"	1421	1408	0.03
30	A"	1347	1335	12.40
31	A"	1204	1193	4.56
32	A"	1012	1003	0.28
33	A"	932	924	0.01
34	A"	906	898	0.21
35	A"	385	382	0.34
36	A"	292	289	3.18
37	A"	269	267	0.08
38	A"	246	243	8.61
39	A"	208	206	6.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.359	-0.012	0.000
S2	-1.512	0.097	0.000
C3	0.838	1.448	0.000
C4	0.838	-0.736	1.264
C5	0.838	-0.736	-1.264
H6	-1.736	-1.244	0.000
H7	1.940	1.474	0.000
H8	0.484	1.986	-0.893
H9	0.484	1.986	0.893
H10	1.941	-0.761	1.290
H11	1.941	-0.761	-1.290
H12	0.479	-0.229	2.171
H13	0.478	-1.777	1.290
H14	0.479	-0.229	-2.171
H15	0.478	-1.777	-1.290

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8741	1.5364	1.5342	1.5342	2.4306	2.1694	2.1913	2.1913	2.1748	2.1748	2.1856	2.1898	2.1856	2.1898
S2	1.8741		2.7109	2.7958	2.7958	1.3598	3.7165	2.8895	2.8895	3.7850	3.7850	2.9646	3.0231	2.9646	3.0231
C3	1.5364	2.7109		2.5241	2.5241	3.7248	1.1022	1.1007	1.1007	2.7858	2.7858	2.7667	3.4921	2.7667	3.4921
C4	1.5342	2.7958	2.5241		2.5289	2.9124	2.7745	3.4913	2.7700	1.1039	2.7824	1.0995	1.1012	3.4916	2.7816
C5	1.5342	2.7958	2.5241	2.5289		2.9124	2.7745	2.7700	3.4913	2.7824	1.1039	3.4916	2.7816	1.0995	1.1012
H6	2.4306	1.3598	3.7248	2.9124	2.9124		4.5716	4.0197	4.0197	3.9268	3.9268	3.2643	2.6177	3.2643	2.6177
H7	2.1694	3.7165	1.1022	2.7745	2.7745	4.5716		1.7830	1.7830	2.5802	2.5802	3.1217	3.7904	3.1217	3.7904
H8	2.1913	2.8895	1.1007	3.4913	2.7700	4.0197	1.7830		1.7858	3.7989	3.1346	3.7806	4.3501	2.5568	3.7836
H9	2.1913	2.8895	1.1007	2.7700	3.4913	4.0197	1.7830	1.7858		3.1346	3.7989	2.5568	3.7836	3.7806	4.3501
H10	2.1748	3.7850	2.7858	1.1039	2.7824	3.9268	2.5802	3.7989	3.1346		2.5795	1.7881	1.7810	3.7946	3.1349
H11	2.1748	3.7850	2.7858	2.7824	1.1039	3.9268	2.5802	3.1346	3.7989	2.5795		3.7946	3.1349	1.7881	1.7810
H12	2.1856	2.9646	2.7667	1.0995	3.4916	3.2643	3.1217	3.7806	2.5568	1.7881	3.7946		1.7816	4.3428	3.7920
H13	2.1898	3.0231	3.4921	1.1012	2.7816	2.6177	3.7904	4.3501	3.7836	1.7810	3.1349	1.7816		3.7920	2.5802
H14	2.1856	2.9646	2.7667	3.4916	1.0995	3.2643	3.1217	2.5568	3.7806	3.7946	1.7881	4.3428	3.7920		1.7816
H15	2.1898	3.0231	3.4921	2.7816	1.1012	2.6177	3.7904	3.7836	4.3501	3.1349	1.7810	3.7920	2.5802	1.7816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.152	C1	C3	H7	109.508
C1	C3	H8	111.325	C1	C3	H9	111.325
C1	C4	H10	109.972	C1	C4	H12	111.091
C1	C4	H13	111.328	C1	C5	H11	109.972
C1	C5	H14	111.091	C1	C5	H15	111.328
S2	C1	C3	104.854	S2	C1	C4	109.827
S2	C1	C5	109.827	C3	C1	C4	110.577
C3	C1	C5	110.577	C4	C1	C5	111.005
H7	C3	H8	108.072	H7	C3	H9	108.072
H8	C3	H9	108.428	H10	C4	H12	108.484
H10	C4	H13	107.739	H11	C5	H14	108.484
H11	C5	H15	107.739	H12	C4	H13	108.113
H14	C5	H15	108.113

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

using model chemistry: PBEPBE/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	-0.432
2	S	-0.038
3	C	-0.289
4	C	-0.249
5	C	-0.249
6	H	0.080
7	H	0.126
8	H	0.141
9	H	0.141
10	H	0.118
11	H	0.118
12	H	0.144
13	H	0.123
14	H	0.144
15	H	0.123

	x	y	z	Total
	1.673	-0.810	0.000	1.859
CHELPG
AIM
ESP

	x	y	z
x	11.474	0.035	0.000
y	0.035	9.792	0.000
z	0.000	0.000	9.148

<r²>	167.122
(<r²>)^1/2	12.928

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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