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	hartrees
Energy at 0K	-556.622380
Energy at 298.15K	-556.633174
HF Energy	-556.622380
Nuclear repulsion energy	245.701136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3019	29.67
2	A'	3133	3003	30.68
3	A'	3122	2992	52.68
4	A'	3060	2933	25.40
5	A'	3051	2925	40.48
6	A'	2672	2561	14.12
7	A'	1530	1467	9.78
8	A'	1515	1452	12.47
9	A'	1500	1438	0.58
10	A'	1438	1379	1.47
11	A'	1410	1352	14.35
12	A'	1272	1219	0.14
13	A'	1206	1156	44.45
14	A'	1064	1020	2.74
15	A'	952	913	0.54
16	A'	891	854	5.43
17	A'	841	806	1.44
18	A'	597	573	5.74
19	A'	376	361	1.40
20	A'	358	343	0.24
21	A'	296	284	0.12
22	A'	278	266	0.98
23	A"	3148	3017	28.58
24	A"	3143	3013	8.40
25	A"	3117	2988	0.85
26	A"	3047	2921	21.25
27	A"	1518	1455	9.91
28	A"	1496	1434	0.46
29	A"	1488	1426	0.04
30	A"	1410	1352	13.09
31	A"	1260	1207	2.88
32	A"	1053	1009	0.31
33	A"	969	929	0.01
34	A"	946	906	0.33
35	A"	389	373	0.75
36	A"	308	295	9.63
37	A"	282	270	0.01
38	A"	271	260	7.79
39	A"	226	217	2.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.348	-0.010	0.000
S2	-1.493	0.094	0.000
C3	0.828	1.435	0.000
C4	0.828	-0.728	1.253
C5	0.828	-0.728	-1.253
H6	-1.715	-1.235	0.000
H7	1.919	1.462	0.000
H8	0.478	1.970	-0.884
H9	0.478	1.970	0.884
H10	1.921	-0.754	1.278
H11	1.921	-0.754	-1.278
H12	0.475	-0.225	2.152
H13	0.471	-1.759	1.281
H14	0.475	-0.225	-2.152
H15	0.471	-1.759	-1.281

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8436	1.5232	1.5214	1.5214	2.3987	2.1530	2.1723	2.1723	2.1583	2.1583	2.1666	2.1713	2.1666	2.1713
S2	1.8436		2.6801	2.7621	2.7621	1.3472	3.6757	2.8604	2.8604	3.7418	3.7418	2.9334	2.9885	2.9334	2.9885
C3	1.5232	2.6801		2.5001	2.5001	3.6868	1.0918	1.0905	1.0905	2.7607	2.7607	2.7410	3.4603	2.7410	3.4603
C4	1.5214	2.7621	2.5001		2.5053	2.8790	2.7489	3.4593	2.7455	1.0934	2.7563	1.0893	1.0912	3.4598	2.7586
C5	1.5214	2.7621	2.5001	2.5053		2.8790	2.7489	2.7455	3.4593	2.7563	1.0934	3.4598	2.7586	1.0893	1.0912
H6	2.3987	1.3472	3.6868	2.8790	2.8790		4.5249	3.9820	3.9820	3.8829	3.8829	3.2319	2.5871	3.2319	2.5871
H7	2.1530	3.6757	1.0918	2.7489	2.7489	4.5249		1.7655	1.7655	2.5579	2.5579	3.0923	3.7566	3.0923	3.7566
H8	2.1723	2.8604	1.0905	3.4593	2.7455	3.9820	1.7655		1.7678	3.7648	3.1076	3.7463	4.3118	2.5349	3.7500
H9	2.1723	2.8604	1.0905	2.7455	3.4593	3.9820	1.7655	1.7678		3.1076	3.7648	2.5349	3.7500	3.7463	4.3118
H10	2.1583	3.7418	2.7607	1.0934	2.7563	3.8829	2.5579	3.7648	3.1076		2.5551	1.7705	1.7637	3.7593	3.1076
H11	2.1583	3.7418	2.7607	2.7563	1.0934	3.8829	2.5579	3.1076	3.7648	2.5551		3.7593	3.1076	1.7705	1.7637
H12	2.1666	2.9334	2.7410	1.0893	3.4598	3.2319	3.0923	3.7463	2.5349	1.7705	3.7593		1.7641	4.3043	3.7604
H13	2.1713	2.9885	3.4603	1.0912	2.7586	2.5871	3.7566	4.3118	3.7500	1.7637	3.1076	1.7641		3.7604	2.5622
H14	2.1666	2.9334	2.7410	3.4598	1.0893	3.2319	3.0923	2.5349	3.7463	3.7593	1.7705	4.3043	3.7604		1.7641
H15	2.1713	2.9885	3.4603	2.7586	1.0912	2.5871	3.7566	3.7500	4.3118	3.1076	1.7637	3.7604	2.5622	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.239	C1	C3	H7	109.730
C1	C3	H8	111.346	C1	C3	H9	111.346
C1	C4	H10	110.188	C1	C4	H12	111.087
C1	C4	H13	111.358	C1	C5	H11	110.188
C1	C5	H14	111.087	C1	C5	H15	111.358
S2	C1	C3	105.110	S2	C1	C4	109.967
S2	C1	C5	109.967	C3	C1	C4	110.402
C3	C1	C5	110.402	C4	C1	C5	110.845
H7	C3	H8	108.000	H7	C3	H9	108.000
H8	C3	H9	108.297	H10	C4	H12	108.410
H10	C4	H13	107.672	H11	C5	H14	108.410
H11	C5	H15	107.672	H12	C4	H13	108.003
H14	C5	H15	108.003

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

using model chemistry: B1B95/6-311G*

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	-0.319
2	S	-0.094
3	C	-0.630
4	C	-0.589
5	C	-0.589
6	H	0.143
7	H	0.227
8	H	0.241
9	H	0.241
10	H	0.218
11	H	0.218
12	H	0.245
13	H	0.222
14	H	0.245
15	H	0.222

	x	y	z	Total
	1.651	-0.847	0.000	1.856
CHELPG
AIM
ESP

	x	y	z
x	10.796	0.039	0.000
y	0.039	9.230	0.000
z	0.000	0.000	8.567

<r²>	163.921
(<r²>)^1/2	12.803

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

using model chemistry: B1B95/6-311G*

States and conformations

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