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	hartrees
Energy at 0K	-554.734093
Energy at 298.15K	-554.744614
HF Energy	-554.734093
Nuclear repulsion energy	246.656570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3074	3025	12.24
2	A'	3058	3009	11.67
3	A'	3046	2997	27.72
4	A'	2972	2924	12.23
5	A'	2963	2916	24.67
6	A'	2624	2582	4.54
7	A'	1432	1409	8.54
8	A'	1418	1396	9.74
9	A'	1399	1376	0.79
10	A'	1347	1326	3.32
11	A'	1321	1300	21.19
12	A'	1232	1213	0.20
13	A'	1151	1132	41.32
14	A'	1012	996	2.30
15	A'	921	906	0.25
16	A'	855	842	2.33
17	A'	828	815	2.19
18	A'	598	588	3.44
19	A'	366	361	0.90
20	A'	352	346	0.34
21	A'	284	279	0.24
22	A'	268	263	0.67
23	A"	3072	3023	7.89
24	A"	3067	3018	5.43
25	A"	3042	2994	0.17
26	A"	2960	2912	12.19
27	A"	1421	1399	7.92
28	A"	1395	1372	0.44
29	A"	1385	1363	0.00
30	A"	1321	1300	22.11
31	A"	1223	1203	1.79
32	A"	1008	991	0.52
33	A"	914	900	0.08
34	A"	911	896	0.49
35	A"	378	372	0.62
36	A"	294	289	4.11
37	A"	270	266	0.03
38	A"	239	236	5.79
39	A"	195	192	8.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	-0.013	0.000
S2	-1.479	0.099	0.000
C3	0.820	1.424	0.000
C4	0.820	-0.727	1.244
C5	0.820	-0.727	-1.244
H6	-1.706	-1.239	0.000
H7	1.924	1.449	0.000
H8	0.465	1.963	-0.895
H9	0.465	1.963	0.895
H10	1.925	-0.753	1.267
H11	1.925	-0.753	-1.267
H12	0.462	-0.218	2.153
H13	0.458	-1.768	1.269
H14	0.462	-0.218	-2.153
H15	0.458	-1.768	-1.269

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8281	1.5135	1.5109	1.5109	2.3898	2.1513	2.1722	2.1722	2.1566	2.1566	2.1664	2.1694	2.1664	2.1694
S2	1.8281		2.6538	2.7418	2.7418	1.3578	3.6609	2.8380	2.8380	3.7317	3.7317	2.9169	2.9755	2.9169	2.9755
C3	1.5135	2.6538		2.4848	2.4848	3.6708	1.1040	1.1029	1.1029	2.7514	2.7514	2.7318	3.4549	2.7318	3.4549
C4	1.5109	2.7418	2.4848		2.4883	2.8619	2.7384	3.4546	2.7353	1.1059	2.7441	1.1016	1.1033	3.4541	2.7449
C5	1.5109	2.7418	2.4848	2.4883		2.8619	2.7384	2.7353	3.4546	2.7441	1.1059	3.4541	2.7449	1.1016	1.1033
H6	2.3898	1.3578	3.6708	2.8619	2.8619		4.5166	3.9709	3.9709	3.8765	3.8765	3.2220	2.5638	3.2220	2.5638
H7	2.1513	3.6609	1.1040	2.7384	2.7384	4.5166		1.7867	1.7867	2.5408	2.5408	3.0906	3.7565	3.0906	3.7565
H8	2.1722	2.8380	1.1029	3.4546	2.7353	3.9709	1.7867		1.7891	3.7662	3.1064	3.7479	4.3136	2.5182	3.7503
H9	2.1722	2.8380	1.1029	2.7353	3.4546	3.9709	1.7867	1.7891		3.1064	3.7662	2.5182	3.7503	3.7479	4.3136
H10	2.1566	3.7317	2.7514	1.1059	2.7441	3.8765	2.5408	3.7662	3.1064		2.5346	1.7924	1.7843	3.7589	3.1014
H11	2.1566	3.7317	2.7514	2.7441	1.1059	3.8765	2.5408	3.1064	3.7662	2.5346		3.7589	3.1014	1.7924	1.7843
H12	2.1664	2.9169	2.7318	1.1016	3.4541	3.2220	3.0906	3.7479	2.5182	1.7924	3.7589		1.7850	4.3070	3.7577
H13	2.1694	2.9755	3.4549	1.1033	2.7449	2.5638	3.7565	4.3136	3.7503	1.7843	3.1014	1.7850		3.7577	2.5387
H14	2.1664	2.9169	2.7318	3.4541	1.1016	3.2220	3.0906	2.5182	3.7479	3.7589	1.7924	4.3070	3.7577		1.7850
H15	2.1694	2.9755	3.4549	2.7449	1.1033	2.5638	3.7565	3.7503	4.3136	3.1014	1.7843	3.7577	2.5387	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.079	C1	C3	H7	109.551
C1	C3	H8	111.274	C1	C3	H9	111.274
C1	C4	H10	110.041	C1	C4	H12	111.074
C1	C4	H13	111.211	C1	C5	H11	110.041
C1	C5	H14	111.074	C1	C5	H15	111.211
S2	C1	C3	104.759	S2	C1	C4	110.036
S2	C1	C5	110.036	C3	C1	C4	110.488
C3	C1	C5	110.488	C4	C1	C5	110.869
H7	C3	H8	108.112	H7	C3	H9	108.112
H8	C3	H9	108.409	H10	C4	H12	108.570
H10	C4	H13	107.737	H11	C5	H14	108.570
H11	C5	H15	107.737	H12	C4	H13	108.099
H14	C5	H15	108.099

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

using model chemistry: LSDA/6-31G(2df,p)

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	0.256
2	S	-0.333
3	C	-0.495
4	C	-0.483
5	C	-0.483
6	H	0.176
7	H	0.147
8	H	0.161
9	H	0.161
10	H	0.142
11	H	0.142
12	H	0.161
13	H	0.143
14	H	0.161
15	H	0.143

	x	y	z	Total
	1.599	-0.768	0.000	1.773
CHELPG
AIM
ESP

	x	y	z
x	10.515	0.089	0.000
y	0.089	9.120	0.000
z	0.000	0.000	8.690

<r²>	161.988
(<r²>)^1/2	12.727

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

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

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