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	hartrees
Energy at 0K	-555.731685
Energy at 298.15K	-555.742701
HF Energy	-554.836645
Nuclear repulsion energy	246.678413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3019	14.55
2	A'	3199	3007	15.20
3	A'	3190	2998	24.86
4	A'	3104	2918	11.22
5	A'	3099	2913	19.95
6	A'	2782	2615	1.91
7	A'	1554	1460	6.87
8	A'	1540	1447	9.10
9	A'	1525	1433	0.28
10	A'	1450	1363	1.21
11	A'	1423	1338	10.30
12	A'	1292	1214	0.25
13	A'	1226	1152	38.43
14	A'	1083	1018	1.98
15	A'	977	918	0.72
16	A'	898	844	3.65
17	A'	870	818	1.55
18	A'	626	588	2.79
19	A'	397	373	0.82
20	A'	376	354	0.15
21	A'	323	303	0.05
22	A'	293	275	0.92
23	A"	3211	3018	9.89
24	A"	3206	3013	4.59
25	A"	3186	2995	0.30
26	A"	3097	2911	11.16
27	A"	1542	1449	7.62
28	A"	1521	1430	0.25
29	A"	1515	1424	0.00
30	A"	1424	1339	10.28
31	A"	1279	1202	2.47
32	A"	1074	1010	0.23
33	A"	988	929	0.01
34	A"	968	910	0.56
35	A"	405	380	0.39
36	A"	319	299	2.33
37	A"	303	285	0.62
38	A"	277	260	4.24
39	A"	230	216	12.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.334	-0.011	0.000
S2	-1.485	0.094	0.000
C3	0.825	1.430	0.000
C4	0.825	-0.727	1.248
C5	0.825	-0.727	-1.248
H6	-1.711	-1.223	0.000
H7	1.916	1.442	0.000
H8	0.479	1.964	-0.884
H9	0.479	1.964	0.884
H10	1.917	-0.750	1.257
H11	1.917	-0.750	-1.257
H12	0.481	-0.222	2.149
H13	0.467	-1.756	1.277
H14	0.481	-0.222	-2.149
H15	0.467	-1.756	-1.277

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8222	1.5223	1.5203	1.5203	2.3775	2.1471	2.1690	2.1690	2.1521	2.1521	2.1642	2.1664	2.1642	2.1664
S2	1.8222		2.6684	2.7509	2.7509	1.3364	3.6577	2.8521	2.8521	3.7236	3.7236	2.9295	2.9772	2.9295	2.9772
C3	1.5223	2.6684		2.4921	2.4921	3.6702	1.0907	1.0897	1.0897	2.7433	2.7433	2.7322	3.4511	2.7322	3.4511
C4	1.5203	2.7509	2.4921		2.4962	2.8698	2.7292	3.4511	2.7377	1.0921	2.7330	1.0887	1.0901	3.4516	2.7500
C5	1.5203	2.7509	2.4921	2.4962		2.8698	2.7292	2.7377	3.4511	2.7330	1.0921	3.4516	2.7500	1.0887	1.0901
H6	2.3775	1.3364	3.6702	2.8698	2.8698		4.5002	3.9667	3.9667	3.8687	3.8687	3.2288	2.5805	3.2288	2.5805
H7	2.1471	3.6577	1.0907	2.7292	2.7292	4.5002		1.7666	1.7666	2.5265	2.5265	3.0728	3.7353	3.0728	3.7353
H8	2.1690	2.8521	1.0897	3.4511	2.7377	3.9667	1.7666		1.7687	3.7447	3.0945	3.7389	4.3026	2.5254	3.7411
H9	2.1690	2.8521	1.0897	2.7377	3.4511	3.9667	1.7666	1.7687		3.0945	3.7447	2.5254	3.7411	3.7389	4.3026
H10	2.1521	3.7236	2.7433	1.0921	2.7330	3.8687	2.5265	3.7447	3.0945		2.5145	1.7710	1.7648	3.7341	3.0879
H11	2.1521	3.7236	2.7433	2.7330	1.0921	3.8687	2.5265	3.0945	3.7447	2.5145		3.7341	3.0879	1.7710	1.7648
H12	2.1642	2.9295	2.7322	1.0887	3.4516	3.2288	3.0728	3.7389	2.5254	1.7710	3.7341		1.7650	4.2979	3.7536
H13	2.1664	2.9772	3.4511	1.0901	2.7500	2.5805	3.7353	4.3026	3.7411	1.7648	3.0879	1.7650		3.7536	2.5535
H14	2.1642	2.9295	2.7322	3.4516	1.0887	3.2288	3.0728	2.5254	3.7389	3.7341	1.7710	4.2979	3.7536		1.7650
H15	2.1664	2.9772	3.4511	2.7500	1.0901	2.5805	3.7353	3.7411	4.3026	3.0879	1.7648	3.7536	2.5535	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.441	C1	C3	H7	109.400
C1	C3	H8	111.194	C1	C3	H9	111.194
C1	C4	H10	109.854	C1	C4	H12	111.023
C1	C4	H13	111.113	C1	C5	H11	109.854
C1	C5	H14	111.023	C1	C5	H15	111.113
S2	C1	C3	105.501	S2	C1	C4	110.455
S2	C1	C5	110.455	C3	C1	C4	109.982
C3	C1	C5	109.982	C4	C1	C5	110.363
H7	C3	H8	108.234	H7	C3	H9	108.234
H8	C3	H9	108.492	H10	C4	H12	108.600
H10	C4	H13	107.942	H11	C5	H14	108.600
H11	C5	H15	107.942	H12	C4	H13	108.215
H14	C5	H15	108.215

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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