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	hartrees
Energy at 0K	-553.614835
Energy at 298.15K	-553.625762
HF Energy	-553.614835
Nuclear repulsion energy	244.497046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3030	18.36
2	A'	3144	3017	17.95
3	A'	3131	3006	32.16
4	A'	3066	2943	13.58
5	A'	3058	2935	24.26
6	A'	2716	2607	15.39
7	A'	1572	1509	13.79
8	A'	1559	1496	15.18
9	A'	1543	1481	1.18
10	A'	1474	1415	4.15
11	A'	1445	1387	25.74
12	A'	1282	1231	1.81
13	A'	1238	1189	50.70
14	A'	1094	1051	2.24
15	A'	971	932	3.70
16	A'	911	874	3.97
17	A'	840	806	1.16
18	A'	601	577	4.17
19	A'	395	379	0.90
20	A'	373	358	0.38
21	A'	302	290	0.55
22	A'	286	275	0.65
23	A"	3155	3029	17.89
24	A"	3150	3023	4.18
25	A"	3126	3000	0.37
26	A"	3054	2932	12.65
27	A"	1561	1499	12.86
28	A"	1540	1479	0.75
29	A"	1533	1471	0.02
30	A"	1448	1390	22.14
31	A"	1270	1219	7.41
32	A"	1083	1039	0.01
33	A"	1010	969	0.02
34	A"	962	923	1.29
35	A"	403	387	0.31
36	A"	312	299	4.39
37	A"	289	277	0.05
38	A"	273	262	13.43
39	A"	236	227	6.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.341	-0.009	0.000
S2	-1.502	0.088	0.000
C3	0.835	1.446	0.000
C4	0.835	-0.729	1.260
C5	0.835	-0.729	-1.260
H6	-1.714	-1.243	0.000
H7	1.932	1.452	0.000
H8	0.482	1.977	-0.891
H9	0.482	1.977	0.891
H10	1.933	-0.739	1.271
H11	1.933	-0.739	-1.271
H12	0.474	-0.221	2.159
H13	0.482	-1.767	1.278
H14	0.474	-0.221	-2.159
H15	0.482	-1.767	-1.278

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8459	1.5367	1.5330	1.5330	2.3969	2.1597	2.1809	2.1809	2.1641	2.1641	2.1737	2.1787	2.1737	2.1787
S2	1.8459		2.7036	2.7784	2.7784	1.3477	3.6952	2.8809	2.8809	3.7554	3.7554	2.9434	3.0026	2.9434	3.0026
C3	1.5367	2.7036		2.5140	2.5140	3.7053	1.0967	1.0958	1.0958	2.7558	2.7558	2.7519	3.4765	2.7519	3.4765
C4	1.5330	2.7784	2.5140		2.5191	2.8892	2.7472	3.4749	2.7538	1.0982	2.7583	1.0946	1.0964	3.4751	2.7647
C5	1.5330	2.7784	2.5140	2.5191		2.8892	2.7472	2.7538	3.4749	2.7583	1.0982	3.4751	2.7647	1.0946	1.0964
H6	2.3969	1.3477	3.7053	2.8892	2.8892		4.5335	3.9978	3.9978	3.8949	3.8949	3.2391	2.5945	3.2391	2.5945
H7	2.1597	3.6952	1.0967	2.7472	2.7472	4.5335		1.7811	1.7811	2.5324	2.5324	3.0962	3.7549	3.0962	3.7549
H8	2.1809	2.8809	1.0958	3.4749	2.7538	3.9978	1.7811		1.7829	3.7622	3.1021	3.7599	4.3273	2.5373	3.7639
H9	2.1809	2.8809	1.0958	2.7538	3.4749	3.9978	1.7811	1.7829		3.1021	3.7622	2.5373	3.7639	3.7599	4.3273
H10	2.1641	3.7554	2.7558	1.0982	2.7583	3.8949	2.5324	3.7622	3.1021		2.5414	1.7852	1.7787	3.7632	3.1084
H11	2.1641	3.7554	2.7558	2.7583	1.0982	3.8949	2.5324	3.1021	3.7622	2.5414		3.7632	3.1084	1.7852	1.7787
H12	2.1737	2.9434	2.7519	1.0946	3.4751	3.2391	3.0962	3.7599	2.5373	1.7852	3.7632		1.7793	4.3184	3.7693
H13	2.1787	3.0026	3.4765	1.0964	2.7647	2.5945	3.7549	4.3273	3.7639	1.7787	3.1084	1.7793		3.7693	2.5570
H14	2.1737	2.9434	2.7519	3.4751	1.0946	3.2391	3.0962	2.5373	3.7599	3.7632	1.7852	4.3184	3.7693		1.7793
H15	2.1787	3.0026	3.4765	2.7647	1.0964	2.5945	3.7549	3.7639	4.3273	3.1084	1.7787	3.7693	2.5570	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.014	C1	C3	H7	109.051
C1	C3	H8	110.772	C1	C3	H9	110.772
C1	C4	H10	109.555	C1	C4	H12	110.520
C1	C4	H13	110.814	C1	C5	H11	109.555
C1	C5	H14	110.520	C1	C5	H15	110.814
S2	C1	C3	105.754	S2	C1	C4	110.283
S2	C1	C5	110.283	C3	C1	C4	109.963
C3	C1	C5	109.963	C4	C1	C5	110.492
H7	C3	H8	108.654	H7	C3	H9	108.654
H8	C3	H9	108.885	H10	C4	H12	109.003
H10	C4	H13	108.293	H11	C5	H14	109.003
H11	C5	H15	108.293	H12	C4	H13	108.603
H14	C5	H15	108.603

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

using model chemistry: HSEh1PBE/3-21G*

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	-0.341
2	S	-0.047
3	C	-0.586
4	C	-0.570
5	C	-0.570
6	H	0.130
7	H	0.220
8	H	0.228
9	H	0.228
10	H	0.213
11	H	0.213
12	H	0.230
13	H	0.211
14	H	0.230
15	H	0.211

	x	y	z	Total
	1.674	-0.870	0.000	1.887
CHELPG
AIM
ESP

	x	y	z
x	9.309	0.159	0.000
y	0.159	8.033	0.000
z	0.000	0.000	7.214

<r²>	164.887
(<r²>)^1/2	12.841

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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