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	hartrees
Energy at 0K	-556.439525
Energy at 298.15K	-556.450292
HF Energy	-556.141635
Nuclear repulsion energy	244.877515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3009	24.02
2	A'	3115	2994	29.24
3	A'	3106	2985	35.49
4	A'	3046	2927	24.17
5	A'	3038	2920	33.93
6	A'	2703	2597	4.07
7	A'	1526	1467	7.10
8	A'	1512	1453	10.07
9	A'	1499	1440	0.12
10	A'	1438	1381	0.63
11	A'	1409	1354	9.47
12	A'	1263	1214	0.62
13	A'	1207	1159	39.29
14	A'	1067	1025	1.27
15	A'	951	914	0.42
16	A'	876	842	2.67
17	A'	829	796	1.67
18	A'	589	566	4.71
19	A'	391	376	0.84
20	A'	365	351	0.20
21	A'	296	285	0.32
22	A'	281	270	0.48
23	A"	3130	3008	23.23
24	A"	3124	3002	5.79
25	A"	3101	2980	0.83
26	A"	3034	2916	17.38
27	A"	1513	1454	8.84
28	A"	1495	1437	0.08
29	A"	1487	1429	0.00
30	A"	1409	1355	10.58
31	A"	1251	1202	2.54
32	A"	1057	1016	0.15
33	A"	976	938	0.01
34	A"	943	906	0.04
35	A"	399	383	0.30
36	A"	301	289	1.63
37	A"	278	268	0.11
38	A"	244	235	4.28
39	A"	198	190	8.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.350	-0.010	0.000
S2	-1.501	0.094	0.000
C3	0.833	1.441	0.000
C4	0.833	-0.732	1.256
C5	0.833	-0.732	-1.256
H6	-1.736	-1.227	0.000
H7	1.924	1.461	0.000
H8	0.483	1.973	-0.884
H9	0.483	1.973	0.884
H10	1.925	-0.758	1.272
H11	1.925	-0.758	-1.272
H12	0.486	-0.226	2.155
H13	0.472	-1.760	1.282
H14	0.486	-0.226	-2.155
H15	0.472	-1.760	-1.282

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8547	1.5292	1.5274	1.5274	2.4158	2.1538	2.1750	2.1750	2.1584	2.1584	2.1702	2.1726	2.1702	2.1726
S2	1.8547		2.6954	2.7772	2.7772	1.3424	3.6879	2.8723	2.8723	3.7534	3.7534	2.9492	2.9959	2.9492	2.9959
C3	1.5292	2.6954		2.5100	2.5100	3.7045	1.0908	1.0894	1.0894	2.7654	2.7654	2.7468	3.4668	2.7468	3.4668
C4	1.5274	2.7772	2.5100		2.5125	2.9029	2.7523	3.4669	2.7527	1.0923	2.7540	1.0883	1.0898	3.4661	2.7623
C5	1.5274	2.7772	2.5100	2.5125		2.9029	2.7523	2.7527	3.4669	2.7540	1.0923	3.4661	2.7623	1.0883	1.0898
H6	2.4158	1.3424	3.7045	2.9029	2.9029		4.5412	3.9937	3.9937	3.9045	3.9045	3.2536	2.6083	3.2536	2.6083
H7	2.1538	3.6879	1.0908	2.7523	2.7523	4.5412		1.7662	1.7662	2.5577	2.5577	3.0916	3.7580	3.0916	3.7580
H8	2.1750	2.8723	1.0894	3.4669	2.7527	3.9937	1.7662		1.7680	3.7666	3.1128	3.7513	4.3156	2.5401	3.7537
H9	2.1750	2.8723	1.0894	2.7527	3.4669	3.9937	1.7662	1.7680		3.1128	3.7666	2.5401	3.7537	3.7513	4.3156
H10	2.1584	3.7534	2.7654	1.0923	2.7540	3.9045	2.5577	3.7666	3.1128		2.5438	1.7705	1.7649	3.7549	3.1045
H11	2.1584	3.7534	2.7654	2.7540	1.0923	3.9045	2.5577	3.1128	3.7666	2.5438		3.7549	3.1045	1.7705	1.7649
H12	2.1702	2.9492	2.7468	1.0883	3.4661	3.2536	3.0916	3.7513	2.5401	1.7705	3.7549		1.7646	4.3103	3.7638
H13	2.1726	2.9959	3.4668	1.0898	2.7623	2.6083	3.7580	4.3156	3.7537	1.7649	3.1045	1.7646		3.7638	2.5642
H14	2.1702	2.9492	2.7468	3.4661	1.0883	3.2536	3.0916	2.5401	3.7513	3.7549	1.7705	4.3103	3.7638		1.7646
H15	2.1726	2.9959	3.4668	2.7623	1.0898	2.6083	3.7580	3.7537	4.3156	3.1045	1.7649	3.7638	2.5642	1.7646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.852	C1	C3	H7	109.446
C1	C3	H8	111.202	C1	C3	H9	111.202
C1	C4	H10	109.842	C1	C4	H12	111.022
C1	C4	H13	111.125	C1	C5	H11	109.842
C1	C5	H14	111.022	C1	C5	H15	111.125
S2	C1	C3	105.194	S2	C1	C4	110.022
S2	C1	C5	110.022	C3	C1	C4	110.402
C3	C1	C5	110.402	C4	C1	C5	110.667
H7	C3	H8	108.209	H7	C3	H9	108.209
H8	C3	H9	108.474	H10	C4	H12	108.568
H10	C4	H13	107.964	H11	C5	H14	108.568
H11	C5	H15	107.964	H12	C4	H13	108.225
H14	C5	H15	108.225

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

using model chemistry: B2PLYP/aug-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	1.426
2	S	-0.538
3	C	-1.072
4	C	-1.032
5	C	-1.032
6	H	0.042
7	H	0.215
8	H	0.256
9	H	0.256
10	H	0.227
11	H	0.227
12	H	0.267
13	H	0.246
14	H	0.267
15	H	0.246

	x	y	z	Total
	1.583	-0.679	0.000	1.722
CHELPG
AIM
ESP

	x	y	z
x	11.915	0.084	0.000
y	0.084	10.445	0.000
z	0.000	0.000	10.459

<r²>	165.231
(<r²>)^1/2	12.854

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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