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	hartrees
Energy at 0K	-556.726956
Energy at 298.15K	-556.737673
HF Energy	-556.726956
Nuclear repulsion energy	243.573362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3005	26.27
2	A'	3095	2987	31.25
3	A'	3085	2978	39.18
4	A'	3033	2928	27.48
5	A'	3023	2918	36.18
6	A'	2657	2565	10.05
7	A'	1518	1465	8.08
8	A'	1503	1451	9.81
9	A'	1491	1439	0.46
10	A'	1438	1388	0.88
11	A'	1407	1359	10.57
12	A'	1255	1211	1.32
13	A'	1198	1157	44.43
14	A'	1061	1024	1.65
15	A'	942	909	0.51
16	A'	869	839	3.65
17	A'	815	786	2.31
18	A'	576	557	6.09
19	A'	394	381	1.14
20	A'	365	352	0.47
21	A'	294	284	0.45
22	A'	279	269	0.53
23	A"	3111	3004	28.61
24	A"	3105	2998	5.56
25	A"	3080	2973	1.55
26	A"	3018	2914	17.11
27	A"	1505	1453	8.90
28	A"	1487	1436	0.19
29	A"	1479	1427	0.01
30	A"	1408	1359	10.22
31	A"	1243	1200	4.69
32	A"	1051	1015	0.11
33	A"	975	941	0.01
34	A"	933	901	0.02
35	A"	401	387	0.38
36	A"	298	288	1.60
37	A"	275	266	0.00
38	A"	242	234	5.53
39	A"	195	188	11.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.360	-0.010	0.000
S2	-1.516	0.095	0.000
C3	0.840	1.445	0.000
C4	0.840	-0.734	1.260
C5	0.840	-0.734	-1.260
H6	-1.748	-1.237	0.000
H7	1.933	1.470	0.000
H8	0.490	1.979	-0.885
H9	0.490	1.979	0.885
H10	1.934	-0.761	1.283
H11	1.934	-0.761	-1.283
H12	0.490	-0.229	2.161
H13	0.481	-1.765	1.288
H14	0.490	-0.229	-2.161
H15	0.481	-1.765	-1.288

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8781	1.5325	1.5306	1.5306	2.4382	2.1601	2.1815	2.1815	2.1652	2.1652	2.1764	2.1799	2.1764	2.1799
S2	1.8781		2.7151	2.7969	2.7969	1.3514	3.7125	2.8908	2.8908	3.7785	3.7785	2.9661	3.0169	2.9661	3.0169
C3	1.5325	2.7151		2.5172	2.5172	3.7265	1.0931	1.0915	1.0915	2.7766	2.7766	2.7565	3.4772	2.7565	3.4772
C4	1.5306	2.7969	2.5172		2.5207	2.9217	2.7641	3.4767	2.7614	1.0948	2.7686	1.0904	1.0919	3.4764	2.7723
C5	1.5306	2.7969	2.5172	2.5207		2.9217	2.7641	2.7614	3.4767	2.7686	1.0948	3.4764	2.7723	1.0904	1.0919
H6	2.4382	1.3514	3.7265	2.9217	2.9217		4.5686	4.0165	4.0165	3.9277	3.9277	3.2699	2.6276	3.2699	2.6276
H7	2.1601	3.7125	1.0931	2.7641	2.7641	4.5686		1.7677	1.7677	2.5737	2.5737	3.1052	3.7724	3.1052	3.7724
H8	2.1815	2.8908	1.0915	3.4767	2.7614	4.0165	1.7677		1.7701	3.7810	3.1232	3.7629	4.3291	2.5511	3.7658
H9	2.1815	2.8908	1.0915	2.7614	3.4767	4.0165	1.7677	1.7701		3.1232	3.7810	2.5511	3.7658	3.7629	4.3291
H10	2.1652	3.7785	2.7766	1.0948	2.7686	3.9277	2.5737	3.7810	3.1232		2.5654	1.7722	1.7661	3.7723	3.1189
H11	2.1652	3.7785	2.7766	2.7686	1.0948	3.9277	2.5737	3.1232	3.7810	2.5654		3.7723	3.1189	1.7722	1.7661
H12	2.1764	2.9661	2.7565	1.0904	3.4764	3.2699	3.1052	3.7629	2.5511	1.7722	3.7723		1.7664	4.3228	3.7756
H13	2.1799	3.0169	3.4772	1.0919	2.7723	2.6276	3.7724	4.3291	3.7658	1.7661	3.1189	1.7664		3.7756	2.5760
H14	2.1764	2.9661	2.7565	3.4764	1.0904	3.2699	3.1052	2.5511	3.7629	3.7723	1.7722	4.3228	3.7756		1.7664
H15	2.1799	3.0169	3.4772	2.7723	1.0919	2.6276	3.7724	3.7658	4.3291	3.1189	1.7661	3.7756	2.5760	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.691	C1	C3	H7	109.577
C1	C3	H8	111.366	C1	C3	H9	111.366
C1	C4	H10	110.008	C1	C4	H12	111.160
C1	C4	H13	111.349	C1	C5	H11	110.008
C1	C5	H14	111.160	C1	C5	H15	111.349
S2	C1	C3	105.064	S2	C1	C4	109.855
S2	C1	C5	109.855	C3	C1	C4	110.527
C3	C1	C5	110.527	C4	C1	C5	110.860
H7	C3	H8	108.029	H7	C3	H9	108.029
H8	C3	H9	108.355	H10	C4	H12	108.394
H10	C4	H13	107.732	H11	C5	H14	108.394
H11	C5	H15	107.732	H12	C4	H13	108.079
H14	C5	H15	108.079

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

using model chemistry: B3LYP/TZVP

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	-0.032
2	S	-0.121
3	C	-0.378
4	C	-0.332
5	C	-0.332
6	H	0.073
7	H	0.119
8	H	0.138
9	H	0.138
10	H	0.109
11	H	0.109
12	H	0.137
13	H	0.118
14	H	0.137
15	H	0.118

	x	y	z	Total
	1.559	-0.767	0.000	1.737
CHELPG
AIM
ESP

	x	y	z
x	11.353	0.093	0.000
y	0.093	9.739	0.000
z	0.000	0.000	9.104

<r²>	166.716
(<r²>)^1/2	12.912

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

using model chemistry: B3LYP/TZVP

States and conformations

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