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	hartrees
Energy at 0K	-555.796571
Energy at 298.15K	-555.807382
HF Energy	-554.900847
Nuclear repulsion energy	245.936835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3008	19.38
2	A'	3153	2994	21.51
3	A'	3144	2986	32.84
4	A'	3064	2909	17.32
5	A'	3058	2904	27.97
6	A'	2750	2611	2.78
7	A'	1525	1448	7.35
8	A'	1511	1435	10.17
9	A'	1497	1421	0.10
10	A'	1423	1352	1.15
11	A'	1397	1326	10.83
12	A'	1269	1205	0.21
13	A'	1208	1147	32.19
14	A'	1064	1010	1.55
15	A'	958	909	0.26
16	A'	880	836	2.98
17	A'	848	805	1.32
18	A'	609	578	2.83
19	A'	387	367	1.00
20	A'	365	346	0.06
21	A'	305	289	0.11
22	A'	286	271	0.76
23	A"	3166	3006	16.71
24	A"	3162	3002	5.29
25	A"	3140	2982	0.55
26	A"	3055	2901	15.98
27	A"	1512	1436	8.50
28	A"	1493	1417	0.14
29	A"	1486	1411	0.00
30	A"	1397	1327	11.49
31	A"	1258	1194	2.08
32	A"	1054	1001	0.19
33	A"	968	919	0.01
34	A"	949	901	0.11
35	A"	394	374	0.49
36	A"	305	289	1.90
37	A"	287	272	0.03
38	A"	251	238	5.01
39	A"	196	186	9.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.342	-0.010	0.000
S2	-1.492	0.093	0.000
C3	0.829	1.436	0.000
C4	0.829	-0.729	1.251
C5	0.829	-0.729	-1.251
H6	-1.711	-1.227	0.000
H7	1.919	1.451	0.000
H8	0.478	1.967	-0.885
H9	0.478	1.967	0.885
H10	1.921	-0.751	1.264
H11	1.921	-0.751	-1.264
H12	0.479	-0.223	2.150
H13	0.468	-1.757	1.275
H14	0.479	-0.223	-2.150
H15	0.468	-1.757	-1.275

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8372	1.5255	1.5231	1.5231	2.3871	2.1494	2.1696	2.1696	2.1536	2.1536	2.1644	2.1665	2.1644	2.1665
S2	1.8372		2.6810	2.7618	2.7618	1.3386	3.6713	2.8588	2.8588	3.7357	3.7357	2.9333	2.9817	2.9333	2.9817
C3	1.5255	2.6810		2.5008	2.5008	3.6800	1.0908	1.0895	1.0895	2.7522	2.7522	2.7379	3.4572	2.7379	3.4572
C4	1.5231	2.7618	2.5008		2.5030	2.8748	2.7399	3.4572	2.7428	1.0922	2.7422	1.0884	1.0899	3.4562	2.7510
C5	1.5231	2.7618	2.5008	2.5030		2.8748	2.7399	2.7428	3.4572	2.7422	1.0922	3.4562	2.7510	1.0884	1.0899
H6	2.3871	1.3386	3.6800	2.8748	2.8748		4.5111	3.9718	3.9718	3.8745	3.8745	3.2286	2.5795	3.2286	2.5795
H7	2.1494	3.6713	1.0908	2.7399	2.7399	4.5111		1.7680	1.7680	2.5390	2.5390	3.0818	3.7446	3.0818	3.7446
H8	2.1696	2.8588	1.0895	3.4572	2.7428	3.9718	1.7680		1.7696	3.7529	3.1002	3.7419	4.3046	2.5287	3.7442
H9	2.1696	2.8588	1.0895	2.7428	3.4572	3.9718	1.7680	1.7696		3.1002	3.7529	2.5287	3.7442	3.7419	4.3046
H10	2.1536	3.7357	2.7522	1.0922	2.7422	3.8745	2.5390	3.7529	3.1002		2.5278	1.7726	1.7668	3.7428	3.0928
H11	2.1536	3.7357	2.7522	2.7422	1.0922	3.8745	2.5390	3.1002	3.7529	2.5278		3.7428	3.0928	1.7726	1.7668
H12	2.1644	2.9333	2.7379	1.0884	3.4562	3.2286	3.0818	3.7419	2.5287	1.7726	3.7428		1.7661	4.2990	3.7520
H13	2.1665	2.9817	3.4572	1.0899	2.7510	2.5795	3.7446	4.3046	3.7442	1.7668	3.0928	1.7661		3.7520	2.5491
H14	2.1644	2.9333	2.7379	3.4562	1.0884	3.2286	3.0818	2.5287	3.7419	3.7428	1.7726	4.2990	3.7520		1.7661
H15	2.1665	2.9817	3.4572	2.7510	1.0899	2.5795	3.7446	3.7442	4.3046	3.0928	1.7668	3.7520	2.5491	1.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.203	C1	C3	H7	109.352
C1	C3	H8	111.034	C1	C3	H9	111.034
C1	C4	H10	109.763	C1	C4	H12	110.845
C1	C4	H13	110.930	C1	C5	H11	109.763
C1	C5	H14	110.845	C1	C5	H15	110.930
S2	C1	C3	105.367	S2	C1	C4	110.197
S2	C1	C5	110.197	C3	C1	C4	110.231
C3	C1	C5	110.231	C4	C1	C5	110.503
H7	C3	H8	108.368	H7	C3	H9	108.368
H8	C3	H9	108.607	H10	C4	H12	108.753
H10	C4	H13	108.133	H11	C5	H14	108.753
H11	C5	H15	108.133	H12	C4	H13	108.342
H14	C5	H15	108.342

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

using model chemistry: MP2/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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All results from a given calculation for C(CH3)3SH (2-Propanethiol, 2-methyl-)

using model chemistry: MP2/cc-pVTZ

States and conformations

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