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	hartrees
Energy at 0K	-556.631837
Energy at 298.15K	-556.642531
HF Energy	-556.631837
Nuclear repulsion energy	245.040359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3002	23.67
2	A'	3105	2986	26.09
3	A'	3095	2976	38.06
4	A'	3035	2919	23.25
5	A'	3026	2910	34.81
6	A'	2688	2585	5.53
7	A'	1505	1448	7.42
8	A'	1491	1434	9.99
9	A'	1477	1421	0.31
10	A'	1421	1366	1.20
11	A'	1392	1338	12.03
12	A'	1255	1207	0.91
13	A'	1192	1147	41.72
14	A'	1053	1013	1.55
15	A'	941	904	0.54
16	A'	872	839	2.65
17	A'	826	794	1.29
18	A'	588	566	4.11
19	A'	384	369	0.79
20	A'	360	346	0.34
21	A'	288	277	0.41
22	A'	273	262	0.41
23	A"	3120	3000	23.57
24	A"	3115	2995	5.89
25	A"	3091	2972	0.99
26	A"	3022	2906	18.19
27	A"	1493	1435	8.64
28	A"	1474	1417	0.17
29	A"	1465	1409	0.00
30	A"	1392	1339	12.64
31	A"	1242	1195	3.76
32	A"	1044	1004	0.17
33	A"	962	925	0.01
34	A"	934	898	0.16
35	A"	393	378	0.38
36	A"	296	284	2.44
37	A"	271	261	0.06
38	A"	244	235	6.22
39	A"	202	194	7.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.351	-0.012	0.000
S2	-1.498	0.097	0.000
C3	0.831	1.438	0.000
C4	0.831	-0.732	1.256
C5	0.831	-0.732	-1.256
H6	-1.738	-1.228	0.000
H7	1.924	1.463	0.000
H8	0.480	1.972	-0.885
H9	0.480	1.972	0.885
H10	1.925	-0.758	1.279
H11	1.925	-0.758	-1.279
H12	0.479	-0.229	2.156
H13	0.473	-1.763	1.282
H14	0.479	-0.229	-2.156
H15	0.473	-1.763	-1.282

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8522	1.5273	1.5251	1.5251	2.4175	2.1558	2.1760	2.1760	2.1606	2.1606	2.1706	2.1737	2.1706	2.1737
S2	1.8522		2.6879	2.7726	2.7726	1.3458	3.6843	2.8660	2.8660	3.7524	3.7524	2.9430	2.9976	2.9430	2.9976
C3	1.5273	2.6879		2.5074	2.5074	3.7026	1.0927	1.0913	1.0913	2.7664	2.7664	2.7478	3.4669	2.7478	3.4669
C4	1.5251	2.7726	2.5074		2.5110	2.9024	2.7548	3.4666	2.7521	1.0944	2.7602	1.0902	1.0917	3.4664	2.7619
C5	1.5251	2.7726	2.5074	2.5110		2.9024	2.7548	2.7521	3.4666	2.7602	1.0944	3.4664	2.7619	1.0902	1.0917
H6	2.4175	1.3458	3.7026	2.9024	2.9024		4.5441	3.9929	3.9929	3.9084	3.9084	3.2499	2.6115	3.2499	2.6115
H7	2.1558	3.6843	1.0927	2.7548	2.7548	4.5441		1.7678	1.7678	2.5624	2.5624	3.0979	3.7622	3.0979	3.7622
H8	2.1760	2.8660	1.0913	3.4666	2.7521	3.9929	1.7678		1.7695	3.7707	3.1135	3.7535	4.3180	2.5415	3.7563
H9	2.1760	2.8660	1.0913	2.7521	3.4666	3.9929	1.7678	1.7695		3.1135	3.7707	2.5415	3.7563	3.7535	4.3180
H10	2.1606	3.7524	2.7664	1.0944	2.7602	3.9084	2.5624	3.7707	3.1135		2.5571	1.7722	1.7661	3.7639	3.1102
H11	2.1606	3.7524	2.7664	2.7602	1.0944	3.9084	2.5624	3.1135	3.7707	2.5571		3.7639	3.1102	1.7722	1.7661
H12	2.1706	2.9430	2.7478	1.0902	3.4664	3.2499	3.0979	3.7535	2.5415	1.7722	3.7639		1.7662	4.3119	3.7645
H13	2.1737	2.9976	3.4669	1.0917	2.7619	2.6115	3.7622	4.3180	3.7563	1.7661	3.1102	1.7662		3.7645	2.5632
H14	2.1706	2.9430	2.7478	3.4664	1.0902	3.2499	3.0979	2.5415	3.7535	3.7639	1.7722	4.3119	3.7645		1.7662
H15	2.1737	2.9976	3.4669	2.7619	1.0917	2.6115	3.7622	3.7563	4.3180	3.1102	1.7661	3.7645	2.5632	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.943	C1	C3	H7	109.623
C1	C3	H8	111.309	C1	C3	H9	111.309
C1	C4	H10	110.056	C1	C4	H12	111.099
C1	C4	H13	111.261	C1	C5	H11	110.056
C1	C5	H14	111.099	C1	C5	H15	111.261
S2	C1	C3	104.973	S2	C1	C4	109.988
S2	C1	C5	109.988	C3	C1	C4	110.461
C3	C1	C5	110.461	C4	C1	C5	110.818
H7	C3	H8	108.078	H7	C3	H9	108.078
H8	C3	H9	108.332	H10	C4	H12	108.440
H10	C4	H13	107.781	H11	C5	H14	108.440
H11	C5	H15	107.781	H12	C4	H13	108.091
H14	C5	H15	108.091

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.024
2	S	-0.174
3	C	-0.264
4	C	-0.258
5	C	-0.258
6	H	0.091
7	H	0.092
8	H	0.104
9	H	0.104
10	H	0.089
11	H	0.089
12	H	0.108
13	H	0.096
14	H	0.108
15	H	0.096

	x	y	z	Total
	1.557	-0.715	0.000	1.714
CHELPG
AIM
ESP

	x	y	z
x	11.264	0.102	0.000
y	0.102	9.857	0.000
z	0.000	0.000	9.340

<r²>	164.466
(<r²>)^1/2	12.824

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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