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	hartrees
Energy at 0K	-556.250103
Energy at 298.15K	-556.260880
HF Energy	-556.250103
Nuclear repulsion energy	242.107711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3034	21.78
2	A'	3151	3014	24.64
3	A'	3139	3003	40.21
4	A'	3065	2932	25.01
5	A'	3056	2923	33.38
6	A'	2543	2433	48.23
7	A'	1556	1488	13.11
8	A'	1542	1475	13.55
9	A'	1529	1463	1.28
10	A'	1474	1410	2.63
11	A'	1447	1384	23.08
12	A'	1301	1244	2.39
13	A'	1228	1175	61.54
14	A'	1084	1037	1.62
15	A'	974	932	1.20
16	A'	852	815	4.63
17	A'	834	798	5.19
18	A'	570	545	10.98
19	A'	398	381	1.44
20	A'	369	353	1.30
21	A'	295	282	0.68
22	A'	280	268	1.31
23	A"	3171	3034	29.15
24	A"	3167	3029	0.05
25	A"	3134	2998	0.91
26	A"	3052	2919	17.29
27	A"	1544	1477	10.66
28	A"	1527	1460	1.21
29	A"	1517	1451	0.01
30	A"	1447	1384	19.78
31	A"	1293	1237	8.34
32	A"	1078	1031	0.03
33	A"	1002	959	0.02
34	A"	969	927	0.87
35	A"	405	387	0.54
36	A"	300	287	3.55
37	A"	280	268	0.00
38	A"	246	235	7.41
39	A"	211	202	18.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.384	-0.007	0.000
S2	-1.536	0.092	0.000
C3	0.848	1.449	0.000
C4	0.848	-0.733	1.261
C5	0.848	-0.733	-1.261
H6	-1.758	-1.267	0.000
H7	1.944	1.481	0.000
H8	0.490	1.979	-0.888
H9	0.490	1.979	0.888
H10	1.945	-0.754	1.292
H11	1.945	-0.754	-1.292
H12	0.484	-0.228	2.161
H13	0.491	-1.769	1.280
H14	0.484	-0.228	-2.161
H15	0.491	-1.769	-1.280

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9229	1.5285	1.5270	1.5270	2.4856	2.1560	2.1782	2.1782	2.1596	2.1596	2.1741	2.1800	2.1741	2.1800
S2	1.9229		2.7431	2.8199	2.8199	1.3773	3.7472	2.9073	2.9073	3.8084	3.8084	2.9752	3.0347	2.9752	3.0347
C3	1.5285	2.7431		2.5204	2.5204	3.7645	1.0970	1.0944	1.0944	2.7804	2.7804	2.7592	3.4816	2.7592	3.4816
C4	1.5270	2.8199	2.5204		2.5224	2.9438	2.7739	3.4787	2.7603	1.0982	2.7794	1.0935	1.0956	3.4779	2.7673
C5	1.5270	2.8199	2.5204	2.5224		2.9438	2.7739	2.7603	3.4787	2.7794	1.0982	3.4779	2.7673	1.0935	1.0956
H6	2.4856	1.3773	3.7645	2.9438	2.9438		4.6110	4.0471	4.0471	3.9556	3.9556	3.2829	2.6362	3.2829	2.6362
H7	2.1560	3.7472	1.0970	2.7739	2.7739	4.6110		1.7756	1.7756	2.5821	2.5821	3.1176	3.7829	3.1176	3.7829
H8	2.1782	2.9073	1.0944	3.4787	2.7603	4.0471	1.7756		1.7768	3.7873	3.1228	3.7637	4.3296	2.5470	3.7678
H9	2.1782	2.9073	1.0944	2.7603	3.4787	4.0471	1.7756	1.7768		3.1228	3.7873	2.5470	3.7678	3.7637	4.3296
H10	2.1596	3.8084	2.7804	1.0982	2.7794	3.9556	2.5821	3.7873	3.1228		2.5845	1.7791	1.7727	3.7859	3.1239
H11	2.1596	3.8084	2.7804	2.7794	1.0982	3.9556	2.5821	3.1228	3.7873	2.5845		3.7859	3.1239	1.7791	1.7727
H12	2.1741	2.9752	2.7592	1.0935	3.4779	3.2829	3.1176	3.7637	2.5470	1.7791	3.7859		1.7748	4.3212	3.7699
H13	2.1800	3.0347	3.4816	1.0956	2.7673	2.6362	3.7829	4.3296	3.7678	1.7727	3.1239	1.7748		3.7699	2.5600
H14	2.1741	2.9752	2.7592	3.4779	1.0935	3.2829	3.1176	2.5470	3.7637	3.7859	1.7791	4.3212	3.7699		1.7748
H15	2.1800	3.0347	3.4816	2.7673	1.0956	2.6362	3.7829	3.7678	4.3296	3.1239	1.7727	3.7699	2.5600	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.332	C1	C3	H7	109.301
C1	C3	H8	111.209	C1	C3	H9	111.209
C1	C4	H10	109.624	C1	C4	H12	111.047
C1	C4	H13	111.393	C1	C5	H11	109.624
C1	C5	H14	111.047	C1	C5	H15	111.393
S2	C1	C3	104.693	S2	C1	C4	109.111
S2	C1	C5	109.111	C3	C1	C4	111.153
C3	C1	C5	111.153	C4	C1	C5	111.373
H7	C3	H8	108.245	H7	C3	H9	108.245
H8	C3	H9	108.538	H10	C4	H12	108.530
H10	C4	H13	107.813	H11	C5	H14	108.530
H11	C5	H15	107.813	H12	C4	H13	108.332
H14	C5	H15	108.332

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

using model chemistry: HSEh1PBE/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	-0.276
2	S	0.005
3	C	-0.454
4	C	-0.440
5	C	-0.440
6	H	0.051
7	H	0.168
8	H	0.182
9	H	0.182
10	H	0.164
11	H	0.164
12	H	0.184
13	H	0.162
14	H	0.184
15	H	0.162

	x	y	z	Total
	2.017	-1.057	0.000	2.277
CHELPG
AIM
ESP

	x	y	z
x	10.149	0.196	0.000
y	0.196	8.463	0.000
z	0.000	0.000	7.501

<r²>	168.102
(<r²>)^1/2	12.965

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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