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	hartrees
Energy at 0K	-556.537877
Energy at 298.15K	-556.548618
HF Energy	-556.537877
Nuclear repulsion energy	244.246221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3013	24.81
2	A'	3133	2997	25.14
3	A'	3121	2986	43.90
4	A'	3058	2926	21.64
5	A'	3049	2917	34.81
6	A'	2702	2585	24.35
7	A'	1538	1471	8.18
8	A'	1524	1458	9.29
9	A'	1509	1444	0.62
10	A'	1450	1388	1.09
11	A'	1421	1360	11.35
12	A'	1272	1217	0.74
13	A'	1209	1156	46.87
14	A'	1068	1022	2.23
15	A'	952	911	0.98
16	A'	888	849	4.85
17	A'	836	800	1.63
18	A'	592	567	5.72
19	A'	389	372	1.09
20	A'	365	349	0.47
21	A'	295	283	0.28
22	A'	280	268	0.85
23	A"	3148	3012	25.16
24	A"	3143	3007	5.87
25	A"	3116	2981	0.83
26	A"	3045	2913	18.31
27	A"	1526	1460	7.99
28	A"	1506	1441	0.51
29	A"	1498	1434	0.01
30	A"	1422	1360	10.06
31	A"	1259	1205	4.63
32	A"	1057	1012	0.09
33	A"	974	932	0.01
34	A"	945	904	0.49
35	A"	397	380	0.54
36	A"	300	287	4.00
37	A"	282	270	0.00
38	A"	257	246	9.46
39	A"	214	205	9.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.351	-0.011	0.000
S2	-1.504	0.095	0.000
C3	0.834	1.443	0.000
C4	0.834	-0.733	1.259
C5	0.834	-0.733	-1.259
H6	-1.736	-1.234	0.000
H7	1.930	1.466	0.000
H8	0.484	1.980	-0.888
H9	0.484	1.980	0.888
H10	1.932	-0.758	1.281
H11	1.932	-0.758	-1.281
H12	0.481	-0.228	2.164
H13	0.477	-1.769	1.287
H14	0.481	-0.228	-2.164
H15	0.477	-1.769	-1.287

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8572	1.5320	1.5302	1.5302	2.4190	2.1626	2.1839	2.1839	2.1678	2.1678	2.1788	2.1828	2.1788	2.1828
S2	1.8572		2.6984	2.7812	2.7812	1.3492	3.6977	2.8794	2.8794	3.7642	3.7642	2.9542	3.0091	2.9542	3.0091
C3	1.5320	2.6984		2.5144	2.5144	3.7111	1.0968	1.0954	1.0954	2.7733	2.7733	2.7570	3.4789	2.7570	3.4789
C4	1.5302	2.7812	2.5144		2.5186	2.9053	2.7616	3.4780	2.7608	1.0983	2.7676	1.0943	1.0961	3.4782	2.7716
C5	1.5302	2.7812	2.5144	2.5186		2.9053	2.7616	2.7608	3.4780	2.7676	1.0983	3.4782	2.7716	1.0943	1.0961
H6	2.4190	1.3492	3.7111	2.9053	2.9053		4.5536	4.0058	4.0058	3.9141	3.9141	3.2575	2.6155	3.2575	2.6155
H7	2.1626	3.6977	1.0968	2.7616	2.7616	4.5536		1.7738	1.7738	2.5669	2.5669	3.1071	3.7732	3.1071	3.7732
H8	2.1839	2.8794	1.0954	3.4780	2.7608	4.0058	1.7738		1.7765	3.7815	3.1222	3.7673	4.3345	2.5503	3.7705
H9	2.1839	2.8794	1.0954	2.7608	3.4780	4.0058	1.7738	1.7765		3.1222	3.7815	2.5503	3.7705	3.7673	4.3345
H10	2.1678	3.7642	2.7733	1.0983	2.7676	3.9141	2.5669	3.7815	3.1222		2.5622	1.7786	1.7715	3.7752	3.1194
H11	2.1678	3.7642	2.7733	2.7676	1.0983	3.9141	2.5669	3.1222	3.7815	2.5622		3.7752	3.1194	1.7786	1.7715
H12	2.1788	2.9542	2.7570	1.0943	3.4782	3.2575	3.1071	3.7673	2.5503	1.7786	3.7752		1.7734	4.3279	3.7790
H13	2.1828	3.0091	3.4789	1.0961	2.7716	2.6155	3.7732	4.3345	3.7705	1.7715	3.1194	1.7734		3.7790	2.5731
H14	2.1788	2.9542	2.7570	3.4782	1.0943	3.2575	3.1071	2.5503	3.7673	3.7752	1.7786	4.3279	3.7790		1.7734
H15	2.1828	3.0091	3.4789	2.7716	1.0961	2.6155	3.7732	3.7705	4.3345	3.1194	1.7715	3.7790	2.5731	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.667	C1	C3	H7	109.596
C1	C3	H8	111.359	C1	C3	H9	111.359
C1	C4	H10	110.036	C1	C4	H12	111.147
C1	C4	H13	111.359	C1	C5	H11	110.036
C1	C5	H14	111.147	C1	C5	H15	111.359
S2	C1	C3	105.129	S2	C1	C4	110.002
S2	C1	C5	110.002	C3	C1	C4	110.399
C3	C1	C5	110.399	C4	C1	C5	110.767
H7	C3	H8	108.022	H7	C3	H9	108.022
H8	C3	H9	108.365	H10	C4	H12	108.415
H10	C4	H13	107.654	H11	C5	H14	108.415
H11	C5	H15	107.654	H12	C4	H13	108.109
H14	C5	H15	108.109

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

using model chemistry: B3PW91/6-31G*

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	-0.120
2	S	-0.089
3	C	-0.507
4	C	-0.484
5	C	-0.484
6	H	0.098
7	H	0.174
8	H	0.185
9	H	0.185
10	H	0.167
11	H	0.167
12	H	0.186
13	H	0.167
14	H	0.186
15	H	0.167

	x	y	z	Total
	1.661	-0.864	0.000	1.872
CHELPG
AIM
ESP

	x	y	z
x	9.940	0.123	0.000
y	0.123	8.500	0.000
z	0.000	0.000	7.852

<r²>	165.137
(<r²>)^1/2	12.851

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

using model chemistry: B3PW91/6-31G*

States and conformations

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