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	hartrees
Energy at 0K	-556.339869
Energy at 298.15K	-556.350683
HF Energy	-556.339869
Nuclear repulsion energy	245.176849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3013	28.59
2	A'	3128	2998	30.85
3	A'	3116	2987	47.10
4	A'	3054	2927	24.08
5	A'	3045	2918	37.15
6	A'	2660	2550	13.03
7	A'	1529	1465	10.39
8	A'	1513	1450	13.04
9	A'	1497	1435	0.61
10	A'	1439	1379	1.75
11	A'	1410	1351	15.90
12	A'	1272	1220	0.25
13	A'	1208	1158	46.96
14	A'	1066	1022	2.79
15	A'	955	915	0.72
16	A'	888	852	5.19
17	A'	844	809	1.33
18	A'	603	578	5.08
19	A'	390	374	1.19
20	A'	368	352	0.28
21	A'	301	288	0.16
22	A'	284	272	0.88
23	A"	3142	3012	28.88
24	A"	3137	3006	5.59
25	A"	3111	2982	0.72
26	A"	3040	2914	19.64
27	A"	1516	1453	10.33
28	A"	1493	1431	0.44
29	A"	1485	1423	0.07
30	A"	1410	1351	14.66
31	A"	1260	1207	3.19
32	A"	1056	1012	0.35
33	A"	971	931	0.01
34	A"	948	909	0.48
35	A"	399	382	0.28
36	A"	303	291	2.89
37	A"	286	274	0.00
38	A"	258	247	8.92
39	A"	215	206	10.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.348	-0.011	0.000
S2	-1.496	0.095	0.000
C3	0.830	1.437	0.000
C4	0.830	-0.730	1.255
C5	0.830	-0.730	-1.255
H6	-1.726	-1.236	0.000
H7	1.924	1.463	0.000
H8	0.480	1.974	-0.886
H9	0.480	1.974	0.886
H10	1.925	-0.756	1.280
H11	1.925	-0.756	-1.280
H12	0.477	-0.227	2.157
H13	0.474	-1.764	1.284
H14	0.477	-0.227	-2.157
H15	0.474	-1.764	-1.284

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8473	1.5259	1.5241	1.5241	2.4088	2.1574	2.1775	2.1775	2.1629	2.1629	2.1719	2.1768	2.1719	2.1768
S2	1.8473		2.6849	2.7682	2.7682	1.3509	3.6831	2.8667	2.8667	3.7503	3.7503	2.9408	2.9975	2.9408	2.9975
C3	1.5259	2.6849		2.5042	2.5042	3.6979	1.0946	1.0933	1.0933	2.7650	2.7650	2.7471	3.4675	2.7471	3.4675
C4	1.5241	2.7682	2.5042		2.5095	2.8912	2.7534	3.4664	2.7513	1.0962	2.7611	1.0921	1.0939	3.4670	2.7644
C5	1.5241	2.7682	2.5042	2.5095		2.8912	2.7534	2.7513	3.4664	2.7611	1.0962	3.4670	2.7644	1.0921	1.0939
H6	2.4088	1.3509	3.6979	2.8912	2.8912		4.5391	3.9940	3.9940	3.8983	3.8983	3.2439	2.6009	3.2439	2.6009
H7	2.1574	3.6831	1.0946	2.7534	2.7534	4.5391		1.7695	1.7695	2.5611	2.5611	3.0989	3.7638	3.0989	3.7638
H8	2.1775	2.8667	1.0933	3.4664	2.7513	3.9940	1.7695		1.7718	3.7720	3.1135	3.7555	4.3223	2.5414	3.7591
H9	2.1775	2.8667	1.0933	2.7513	3.4664	3.9940	1.7695	1.7718		3.1135	3.7720	2.5414	3.7591	3.7555	4.3223
H10	2.1629	3.7503	2.7650	1.0962	2.7611	3.8983	2.5611	3.7720	3.1135		2.5591	1.7744	1.7675	3.7670	3.1140
H11	2.1629	3.7503	2.7650	2.7611	1.0962	3.8983	2.5611	3.1135	3.7720	2.5591		3.7670	3.1140	1.7744	1.7675
H12	2.1719	2.9408	2.7471	1.0921	3.4670	3.2439	3.0989	3.7555	2.5414	1.7744	3.7670		1.7681	4.3147	3.7694
H13	2.1768	2.9975	3.4675	1.0939	2.7644	2.6009	3.7638	4.3223	3.7591	1.7675	3.1140	1.7681		3.7694	2.5685
H14	2.1719	2.9408	2.7471	3.4670	1.0921	3.2439	3.0989	2.5414	3.7555	3.7670	1.7744	4.3147	3.7694		1.7681
H15	2.1768	2.9975	3.4675	2.7644	1.0939	2.6009	3.7638	3.7591	4.3223	3.1140	1.7675	3.7694	2.5685	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.496	C1	C3	H7	109.734
C1	C3	H8	111.411	C1	C3	H9	111.411
C1	C4	H10	110.190	C1	C4	H12	111.152
C1	C4	H13	111.435	C1	C5	H11	110.190
C1	C5	H14	111.152	C1	C5	H15	111.435
S2	C1	C3	105.087	S2	C1	C4	110.016
S2	C1	C5	110.016	C3	C1	C4	110.377
C3	C1	C5	110.377	C4	C1	C5	110.821
H7	C3	H8	107.951	H7	C3	H9	107.951
H8	C3	H9	108.253	H10	C4	H12	108.362
H10	C4	H13	107.614	H11	C5	H14	108.362
H11	C5	H15	107.614	H12	C4	H13	107.957
H14	C5	H15	107.957

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

using model chemistry: PBE1PBE/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	-0.323
2	S	-0.103
3	C	-0.641
4	C	-0.601
5	C	-0.601
6	H	0.150
7	H	0.231
8	H	0.246
9	H	0.246
10	H	0.222
11	H	0.222
12	H	0.250
13	H	0.226
14	H	0.250
15	H	0.226

	x	y	z	Total
	1.677	-0.877	0.000	1.893
CHELPG
AIM
ESP

	x	y	z
x	10.803	0.039	0.000
y	0.039	9.235	0.000
z	0.000	0.000	8.569

<r²>	164.582
(<r²>)^1/2	12.829

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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