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	hartrees
Energy at 0K	-555.690823
Energy at 298.15K	-555.701630
HF Energy	-554.848320
Nuclear repulsion energy	243.441366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3155	25.92
2	A'	3138	3138	32.24
3	A'	3130	3130	38.56
4	A'	3060	3060	23.75
5	A'	3053	3053	32.76
6	A'	2724	2724	5.93
7	A'	1513	1513	6.11
8	A'	1500	1500	8.74
9	A'	1485	1485	0.01
10	A'	1432	1432	0.64
11	A'	1406	1406	8.62
12	A'	1279	1279	0.13
13	A'	1209	1209	34.71
14	A'	1063	1063	1.39
15	A'	956	956	0.19
16	A'	881	881	3.12
17	A'	848	848	1.48
18	A'	602	602	4.11
19	A'	398	398	0.98
20	A'	370	370	0.10
21	A'	301	301	0.36
22	A'	286	286	0.48
23	A"	3153	3153	24.76
24	A"	3148	3148	5.84
25	A"	3126	3126	1.01
26	A"	3050	3050	17.01
27	A"	1502	1502	7.33
28	A"	1482	1482	0.04
29	A"	1476	1476	0.00
30	A"	1406	1406	9.91
31	A"	1265	1265	1.46
32	A"	1054	1054	0.19
33	A"	967	967	0.01
34	A"	948	948	0.05
35	A"	403	403	0.35
36	A"	305	305	0.86
37	A"	282	282	0.16
38	A"	242	242	5.26
39	A"	190	190	8.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.352	-0.006	0.000
S2	-1.508	0.088	0.000
C3	0.837	1.452	0.000
C4	0.837	-0.732	1.264
C5	0.837	-0.732	-1.264
H6	-1.730	-1.246	0.000
H7	1.939	1.473	0.000
H8	0.481	1.988	-0.893
H9	0.481	1.988	0.893
H10	1.940	-0.759	1.281
H11	1.940	-0.759	-1.281
H12	0.482	-0.221	2.170
H13	0.470	-1.770	1.289
H14	0.482	-0.221	-2.170
H15	0.470	-1.770	-1.289

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8625	1.5374	1.5357	1.5357	2.4229	2.1701	2.1897	2.1897	2.1750	2.1750	2.1849	2.1876	2.1849	2.1876
S2	1.8625		2.7134	2.7874	2.7874	1.3522	3.7154	2.8929	2.8929	3.7750	3.7750	2.9613	3.0044	2.9613	3.0044
C3	1.5374	2.7134		2.5235	2.5235	3.7243	1.1022	1.1009	1.1009	2.7835	2.7835	2.7632	3.4900	2.7632	3.4900
C4	1.5357	2.7874	2.5235		2.5272	2.9068	2.7704	3.4900	2.7686	1.1037	2.7738	1.0999	1.1013	3.4900	2.7798
C5	1.5357	2.7874	2.5235	2.5272		2.9068	2.7704	2.7686	3.4900	2.7738	1.1037	3.4900	2.7798	1.0999	1.1013
H6	2.4229	1.3522	3.7243	2.9068	2.9068		4.5669	4.0187	4.0187	3.9177	3.9177	3.2645	2.6028	3.2645	2.6028
H7	2.1701	3.7154	1.1022	2.7704	2.7704	4.5669		1.7856	1.7856	2.5738	2.5738	3.1148	3.7868	3.1148	3.7868
H8	2.1897	2.8929	1.1009	3.4900	2.7686	4.0187	1.7856		1.7867	3.7954	3.1347	3.7771	4.3461	2.5517	3.7794
H9	2.1897	2.8929	1.1009	2.7686	3.4900	4.0187	1.7856	1.7867		3.1347	3.7954	2.5517	3.7794	3.7771	4.3461
H10	2.1750	3.7750	2.7835	1.1037	2.7738	3.9177	2.5738	3.7954	3.1347		2.5626	1.7903	1.7846	3.7854	3.1289
H11	2.1750	3.7750	2.7835	2.7738	1.1037	3.9177	2.5738	3.1347	3.7954	2.5626		3.7854	3.1289	1.7903	1.7846
H12	2.1849	2.9613	2.7632	1.0999	3.4900	3.2645	3.1148	3.7771	2.5517	1.7903	3.7854		1.7828	4.3409	3.7905
H13	2.1876	3.0044	3.4900	1.1013	2.7798	2.6028	3.7868	4.3461	3.7794	1.7846	3.1289	1.7828		3.7905	2.5776
H14	2.1849	2.9613	2.7632	3.4900	1.0999	3.2645	3.1148	2.5517	3.7771	3.7854	1.7903	4.3409	3.7905		1.7828
H15	2.1876	3.0044	3.4900	2.7798	1.1013	2.6028	3.7868	3.7794	4.3461	3.1289	1.7846	3.7905	2.5776	1.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.528	C1	C3	H7	109.495
C1	C3	H8	111.107	C1	C3	H9	111.107
C1	C4	H10	109.904	C1	C4	H12	110.907
C1	C4	H13	111.031	C1	C5	H11	109.904
C1	C5	H14	110.907	C1	C5	H15	111.031
S2	C1	C3	105.496	S2	C1	C4	109.843
S2	C1	C5	109.843	C3	C1	C4	110.403
C3	C1	C5	110.403	C4	C1	C5	110.728
H7	C3	H8	108.287	H7	C3	H9	108.287
H8	C3	H9	108.469	H10	C4	H12	108.677
H10	C4	H13	108.060	H11	C5	H14	108.677
H11	C5	H15	108.060	H12	C4	H13	108.177
H14	C5	H15	108.177

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

using model chemistry: MP3=FULL/aug-cc-pVDZ

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: MP3=FULL/aug-cc-pVDZ

States and conformations

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