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	hartrees
Energy at 0K	-556.600772
Energy at 298.15K	-556.611486
HF Energy	-556.600772
Nuclear repulsion energy	244.774538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3151	23.20
2	A'	3136	3136	27.01
3	A'	3126	3126	37.52
4	A'	3054	3054	19.76
5	A'	3048	3048	31.65
6	A'	2753	2753	7.01
7	A'	1517	1517	6.62
8	A'	1499	1499	8.83
9	A'	1486	1486	0.22
10	A'	1432	1432	1.14
11	A'	1402	1402	9.74
12	A'	1266	1266	0.64
13	A'	1205	1205	43.00
14	A'	1064	1064	1.83
15	A'	948	948	0.58
16	A'	898	898	4.41
17	A'	840	840	1.68
18	A'	602	602	5.05
19	A'	397	397	0.96
20	A'	370	370	0.28
21	A'	293	293	0.82
22	A'	264	264	0.14
23	A"	3148	3148	19.98
24	A"	3142	3142	7.57
25	A"	3121	3121	0.71
26	A"	3045	3045	18.13
27	A"	1500	1500	7.63
28	A"	1481	1481	0.27
29	A"	1472	1472	0.00
30	A"	1404	1404	9.24
31	A"	1253	1253	3.77
32	A"	1049	1049	0.07
33	A"	970	970	0.00
34	A"	943	943	0.29
35	A"	405	405	0.46
36	A"	303	303	2.83
37	A"	267	267	1.73
38	A"	250	250	11.27
39	A"	185	185	3.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	-0.009	0.000
S2	-1.498	0.092	0.000
C3	0.832	1.445	0.000
C4	0.832	-0.732	1.258
C5	0.832	-0.732	-1.258
H6	-1.730	-1.230	0.000
H7	1.927	1.463	0.000
H8	0.482	1.980	-0.888
H9	0.482	1.980	0.888
H10	1.928	-0.756	1.274
H11	1.928	-0.756	-1.274
H12	0.482	-0.227	2.162
H13	0.472	-1.765	1.284
H14	0.482	-0.227	-2.162
H15	0.472	-1.765	-1.284

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8455	1.5324	1.5304	1.5304	2.4081	2.1602	2.1817	2.1817	2.1652	2.1652	2.1770	2.1793	2.1770	2.1793
S2	1.8455		2.6939	2.7726	2.7726	1.3423	3.6887	2.8764	2.8764	3.7520	3.7520	2.9488	2.9962	2.9488	2.9962
C3	1.5324	2.6939		2.5136	2.5136	3.7038	1.0951	1.0939	1.0939	2.7693	2.7693	2.7546	3.4754	2.7546	3.4754
C4	1.5304	2.7726	2.5136		2.5158	2.8972	2.7562	3.4752	2.7587	1.0965	2.7591	1.0927	1.0944	3.4743	2.7670
C5	1.5304	2.7726	2.5136	2.5158		2.8972	2.7562	2.7587	3.4752	2.7591	1.0965	3.4743	2.7670	1.0927	1.0944
H6	2.4081	1.3423	3.7038	2.8972	2.8972		4.5414	3.9985	3.9985	3.9024	3.9024	3.2521	2.6047	3.2521	2.6047
H7	2.1602	3.6887	1.0951	2.7562	2.7562	4.5414		1.7723	1.7723	2.5589	2.5589	3.1004	3.7658	3.1004	3.7658
H8	2.1817	2.8764	1.0939	3.4752	2.7587	3.9985	1.7723		1.7756	3.7748	3.1184	3.7639	4.3287	2.5476	3.7656
H9	2.1817	2.8764	1.0939	2.7587	3.4752	3.9985	1.7723	1.7756		3.1184	3.7748	2.5476	3.7656	3.7639	4.3287
H10	2.1652	3.7520	2.7693	1.0965	2.7591	3.9024	2.5589	3.7748	3.1184		2.5481	1.7771	1.7708	3.7649	3.1108
H11	2.1652	3.7520	2.7693	2.7591	1.0965	3.9024	2.5589	3.1184	3.7748	2.5481		3.7649	3.1108	1.7771	1.7708
H12	2.1770	2.9488	2.7546	1.0927	3.4743	3.2521	3.1004	3.7639	2.5476	1.7771	3.7649		1.7715	4.3235	3.7732
H13	2.1793	2.9962	3.4754	1.0944	2.7670	2.6047	3.7658	4.3287	3.7656	1.7708	3.1108	1.7715		3.7732	2.5671
H14	2.1770	2.9488	2.7546	3.4743	1.0927	3.2521	3.1004	2.5476	3.7639	3.7649	1.7771	4.3235	3.7732		1.7715
H15	2.1793	2.9962	3.4754	2.7670	1.0944	2.6047	3.7658	3.7656	4.3287	3.1108	1.7708	3.7732	2.5671	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.852	C1	C3	H7	109.471
C1	C3	H8	111.249	C1	C3	H9	111.249
C1	C4	H10	109.920	C1	C4	H12	111.085
C1	C4	H13	111.164	C1	C5	H11	109.920
C1	C5	H14	111.085	C1	C5	H15	111.164
S2	C1	C3	105.406	S2	C1	C4	110.075
S2	C1	C5	110.075	C3	C1	C4	110.306
C3	C1	C5	110.306	C4	C1	C5	110.558
H7	C3	H8	108.129	H7	C3	H9	108.129
H8	C3	H9	108.509	H10	C4	H12	108.532
H10	C4	H13	107.849	H11	C5	H14	108.532
H11	C5	H15	107.849	H12	C4	H13	108.187
H14	C5	H15	108.187

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

using model chemistry: wB97X-D/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	0.165
2	S	-0.299
3	C	-0.438
4	C	-0.424
5	C	-0.424
6	H	0.163
7	H	0.136
8	H	0.149
9	H	0.149
10	H	0.131
11	H	0.131
12	H	0.148
13	H	0.132
14	H	0.148
15	H	0.132

	x	y	z	Total
	1.641	-0.779	0.000	1.816
CHELPG
AIM
ESP

	x	y	z
x	10.206	0.103	0.000
y	0.103	8.831	0.000
z	0.000	0.000	8.423

<r²>	164.474
(<r²>)^1/2	12.825

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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