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	hartrees
Energy at 0K	-556.644663
Energy at 298.15K	-556.655406
HF Energy	-556.644663
Nuclear repulsion energy	245.707437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3014	23.74
2	A'	3134	2999	24.82
3	A'	3123	2989	43.34
4	A'	3059	2927	22.45
5	A'	3050	2919	35.26
6	A'	2712	2595	7.89
7	A'	1512	1447	8.76
8	A'	1498	1433	10.36
9	A'	1485	1421	0.54
10	A'	1427	1366	1.69
11	A'	1399	1339	13.14
12	A'	1267	1212	0.57
13	A'	1201	1149	41.85
14	A'	1058	1012	2.11
15	A'	947	907	0.36
16	A'	881	843	4.18
17	A'	837	801	1.53
18	A'	594	568	5.12
19	A'	373	357	1.48
20	A'	354	339	0.20
21	A'	288	276	0.32
22	A'	273	261	0.80
23	A"	3149	3013	22.58
24	A"	3144	3008	7.39
25	A"	3120	2985	0.95
26	A"	3047	2915	18.33
27	A"	1501	1436	9.09
28	A"	1481	1417	0.26
29	A"	1472	1409	0.00
30	A"	1399	1338	13.25
31	A"	1255	1201	3.63
32	A"	1048	1003	0.24
33	A"	965	923	0.01
34	A"	941	900	0.09
35	A"	386	369	1.13
36	A"	304	290	8.31
37	A"	274	262	0.07
38	A"	263	252	7.40
39	A"	219	210	2.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.351	-0.010	0.000
S2	-1.496	0.093	0.000
C3	0.829	1.435	0.000
C4	0.829	-0.728	1.251
C5	0.829	-0.728	-1.251
H6	-1.718	-1.234	0.000
H7	1.920	1.458	0.000
H8	0.478	1.967	-0.884
H9	0.478	1.967	0.884
H10	1.921	-0.754	1.272
H11	1.921	-0.754	-1.272
H12	0.477	-0.223	2.149
H13	0.470	-1.756	1.276
H14	0.477	-0.223	-2.149
H15	0.470	-1.756	-1.276

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8494	1.5218	1.5197	1.5197	2.4045	2.1482	2.1684	2.1684	2.1534	2.1534	2.1628	2.1664	2.1628	2.1664
S2	1.8494		2.6845	2.7647	2.7647	1.3460	3.6779	2.8614	2.8614	3.7427	3.7427	2.9341	2.9850	2.9341	2.9850
C3	1.5218	2.6845		2.4986	2.4986	3.6900	1.0905	1.0892	1.0892	2.7572	2.7572	2.7368	3.4558	2.7368	3.4558
C4	1.5197	2.7647	2.4986		2.5020	2.8828	2.7445	3.4553	2.7417	1.0922	2.7492	1.0881	1.0897	3.4548	2.7521
C5	1.5197	2.7647	2.4986	2.5020		2.8828	2.7445	2.7417	3.4553	2.7492	1.0922	3.4548	2.7521	1.0881	1.0897
H6	2.4045	1.3460	3.6900	2.8828	2.8828		4.5258	3.9814	3.9814	3.8847	3.8847	3.2341	2.5859	3.2341	2.5859
H7	2.1482	3.6779	1.0905	2.7445	2.7445	4.5258		1.7654	1.7654	2.5519	2.5519	3.0859	3.7501	3.0859	3.7501
H8	2.1684	2.8614	1.0892	3.4553	2.7417	3.9814	1.7654		1.7674	3.7589	3.1037	3.7402	4.3039	2.5287	3.7433
H9	2.1684	2.8614	1.0892	2.7417	3.4553	3.9814	1.7654	1.7674		3.1037	3.7589	2.5287	3.7433	3.7402	4.3039
H10	2.1534	3.7427	2.7572	1.0922	2.7492	3.8847	2.5519	3.7589	3.1037		2.5441	1.7703	1.7636	3.7505	3.0991
H11	2.1534	3.7427	2.7572	2.7492	1.0922	3.8847	2.5519	3.1037	3.7589	2.5441		3.7505	3.0991	1.7703	1.7636
H12	2.1628	2.9341	2.7368	1.0881	3.4548	3.2341	3.0859	3.7402	2.5287	1.7703	3.7505		1.7637	4.2971	3.7523
H13	2.1664	2.9850	3.4558	1.0897	2.7521	2.5859	3.7501	4.3039	3.7433	1.7636	3.0991	1.7637		3.7523	2.5526
H14	2.1628	2.9341	2.7368	3.4548	1.0881	3.2341	3.0859	2.5287	3.7402	3.7505	1.7703	4.2971	3.7523		1.7637
H15	2.1664	2.9850	3.4558	2.7521	1.0897	2.5859	3.7501	3.7433	4.3039	3.0991	1.7636	3.7523	2.5526	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.336	C1	C3	H7	109.527
C1	C3	H8	111.213	C1	C3	H9	111.213
C1	C4	H10	109.987	C1	C4	H12	110.982
C1	C4	H13	111.175	C1	C5	H11	109.987
C1	C5	H14	110.982	C1	C5	H15	111.175
S2	C1	C3	105.139	S2	C1	C4	109.903
S2	C1	C5	109.903	C3	C1	C4	110.471
C3	C1	C5	110.471	C4	C1	C5	110.808
H7	C3	H8	108.168	H7	C3	H9	108.168
H8	C3	H9	108.451	H10	C4	H12	108.570
H10	C4	H13	107.863	H11	C5	H14	108.570
H11	C5	H15	107.863	H12	C4	H13	108.164
H14	C5	H15	108.164

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

using model chemistry: B1B95/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	-0.111
2	S	-0.117
3	C	-0.381
4	C	-0.335
5	C	-0.335
6	H	0.087
7	H	0.126
8	H	0.146
9	H	0.146
10	H	0.116
11	H	0.116
12	H	0.146
13	H	0.126
14	H	0.146
15	H	0.126

	x	y	z	Total
	1.541	-0.772	0.000	1.724
CHELPG
AIM
ESP

<r²>	163.722
(<r²>)^1/2	12.795

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

using model chemistry: B1B95/TZVP

States and conformations

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