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	hartrees
Energy at 0K	-552.436179
Energy at 298.15K	-552.447148
HF Energy	-551.992678
Nuclear repulsion energy	241.204015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3024	18.39
2	A'	3153	3010	19.01
3	A'	3142	3000	32.35
4	A'	3078	2939	14.30
5	A'	3071	2933	21.74
6	A'	2453	2343	33.81
7	A'	1609	1536	9.92
8	A'	1597	1525	11.50
9	A'	1585	1514	0.48
10	A'	1510	1441	1.26
11	A'	1485	1417	15.76
12	A'	1300	1241	1.68
13	A'	1264	1207	43.58
14	A'	1111	1061	1.28
15	A'	976	932	2.26
16	A'	865	826	6.06
17	A'	827	789	2.40
18	A'	576	550	4.95
19	A'	403	385	1.11
20	A'	370	353	0.36
21	A'	310	296	0.15
22	A'	292	279	1.65
23	A"	3166	3023	23.05
24	A"	3162	3019	1.63
25	A"	3137	2996	0.43
26	A"	3068	2930	10.74
27	A"	1599	1526	8.18
28	A"	1583	1512	0.71
29	A"	1577	1506	0.01
30	A"	1486	1419	11.74
31	A"	1293	1234	6.30
32	A"	1103	1053	0.07
33	A"	1040	993	0.03
34	A"	966	923	0.61
35	A"	407	389	0.36
36	A"	310	296	1.78
37	A"	295	282	0.02
38	A"	271	259	5.93
39	A"	236	225	19.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.377	-0.005	0.000
S2	-1.543	0.086	0.000
C3	0.854	1.461	0.000
C4	0.854	-0.734	1.270
C5	0.854	-0.734	-1.270
H6	-1.746	-1.275	0.000
H7	1.951	1.479	0.000
H8	0.492	1.985	-0.891
H9	0.492	1.985	0.891
H10	1.951	-0.752	1.288
H11	1.951	-0.752	-1.288
H12	0.489	-0.221	2.165
H13	0.490	-1.767	1.285
H14	0.489	-0.221	-2.165
H15	0.490	-1.767	-1.285

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9217	1.5422	1.5396	1.5396	2.4730	2.1632	2.1835	2.1835	2.1671	2.1671	2.1781	2.1835	2.1781	2.1835
S2	1.9217		2.7634	2.8334	2.8334	1.3755	3.7608	2.9222	2.9222	3.8171	3.8171	2.9844	3.0355	2.9844	3.0355
C3	1.5422	2.7634		2.5356	2.5356	3.7740	1.0967	1.0951	1.0951	2.7860	2.7860	2.7653	3.4939	2.7653	3.4939
C4	1.5396	2.8334	2.5356		2.5394	2.9433	2.7766	3.4914	2.7684	1.0976	2.7836	1.0942	1.0963	3.4915	2.7796
C5	1.5396	2.8334	2.5356	2.5394		2.9433	2.7766	2.7684	3.4914	2.7836	1.0976	3.4915	2.7796	1.0942	1.0963
H6	2.4730	1.3755	3.7740	2.9433	2.9433		4.6090	4.0526	4.0526	3.9498	3.9498	3.2847	2.6246	3.2847	2.6246
H7	2.1632	3.7608	1.0967	2.7766	2.7766	4.6090		1.7826	1.7826	2.5760	2.5760	3.1160	3.7846	3.1160	3.7846
H8	2.1835	2.9222	1.0951	3.4914	2.7684	4.0526	1.7826		1.7822	3.7907	3.1268	3.7683	4.3373	2.5466	3.7727
H9	2.1835	2.9222	1.0951	2.7684	3.4914	4.0526	1.7826	1.7822		3.1268	3.7907	2.5466	3.7727	3.7683	4.3373
H10	2.1671	3.8171	2.7860	1.0976	2.7836	3.9498	2.5760	3.7907	3.1268		2.5769	1.7856	1.7800	3.7874	3.1287
H11	2.1671	3.8171	2.7860	2.7836	1.0976	3.9498	2.5760	3.1268	3.7907	2.5769		3.7874	3.1287	1.7856	1.7800
H12	2.1781	2.9844	2.7653	1.0942	3.4915	3.2847	3.1160	3.7683	2.5466	1.7856	3.7874		1.7796	4.3291	3.7801
H13	2.1835	3.0355	3.4939	1.0963	2.7796	2.6246	3.7846	4.3373	3.7727	1.7800	3.1287	1.7796		3.7801	2.5692
H14	2.1781	2.9844	2.7653	3.4915	1.0942	3.2847	3.1160	2.5466	3.7683	3.7874	1.7856	4.3291	3.7801		1.7796
H15	2.1835	3.0355	3.4939	2.7796	1.0963	2.6246	3.7846	3.7727	4.3373	3.1287	1.7800	3.7801	2.5692	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.765	C1	C3	H7	108.947
C1	C3	H8	110.625	C1	C3	H9	110.625
C1	C4	H10	109.376	C1	C4	H12	110.440
C1	C4	H13	110.746	C1	C5	H11	109.376
C1	C5	H14	110.440	C1	C5	H15	110.746
S2	C1	C3	105.308	S2	C1	C4	109.392
S2	C1	C5	109.392	C3	C1	C4	110.728
C3	C1	C5	110.728	C4	C1	C5	111.117
H7	C3	H8	108.843	H7	C3	H9	108.843
H8	C3	H9	108.916	H10	C4	H12	109.109
H10	C4	H13	108.456	H11	C5	H14	109.109
H11	C5	H15	108.456	H12	C4	H13	108.670
H14	C5	H15	108.670

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

using model chemistry: MP2=FULL/3-21G

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

using model chemistry: MP2=FULL/3-21G

States and conformations

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