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	hartrees
Energy at 0K	-555.630893
Energy at 298.15K	-555.641713
HF Energy	-554.848328
Nuclear repulsion energy	244.166063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3066	22.40
2	A'	3147	3051	25.93
3	A'	3138	3042	37.09
4	A'	3054	2960	20.45
5	A'	3048	2954	32.06
6	A'	2736	2652	3.37
7	A'	1505	1459	6.99
8	A'	1491	1445	10.06
9	A'	1476	1431	0.01
10	A'	1412	1369	0.88
11	A'	1384	1341	9.99
12	A'	1266	1227	0.09
13	A'	1195	1159	33.34
14	A'	1054	1022	1.35
15	A'	952	923	0.17
16	A'	873	847	2.65
17	A'	845	819	1.67
18	A'	603	584	3.75
19	A'	396	383	1.08
20	A'	369	358	0.07
21	A'	305	296	0.19
22	A'	289	280	0.69
23	A"	3161	3064	19.32
24	A"	3156	3059	5.91
25	A"	3135	3038	0.57
26	A"	3045	2952	17.82
27	A"	1493	1447	8.47
28	A"	1472	1427	0.03
29	A"	1466	1421	0.01
30	A"	1384	1342	11.47
31	A"	1255	1216	1.26
32	A"	1046	1014	0.25
33	A"	958	929	0.01
34	A"	944	914	0.06
35	A"	401	388	0.39
36	A"	306	296	1.04
37	A"	289	280	0.07
38	A"	248	241	5.52
39	A"	196	190	8.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.350	-0.008	0.000
S2	-1.502	0.091	0.000
C3	0.833	1.446	0.000
C4	0.833	-0.731	1.260
C5	0.833	-0.731	-1.260
H6	-1.722	-1.242	0.000
H7	1.935	1.465	0.000
H8	0.478	1.982	-0.894
H9	0.478	1.982	0.894
H10	1.936	-0.757	1.277
H11	1.936	-0.757	-1.277
H12	0.477	-0.220	2.166
H13	0.467	-1.769	1.284
H14	0.477	-0.220	-2.166
H15	0.467	-1.769	-1.284

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8542	1.5330	1.5310	1.5310	2.4110	2.1647	2.1854	2.1854	2.1700	2.1700	2.1799	2.1827	2.1799	2.1827
S2	1.8542		2.7000	2.7780	2.7780	1.3513	3.7016	2.8796	2.8796	3.7646	3.7646	2.9503	2.9976	2.9503	2.9976
C3	1.5330	2.7000		2.5159	2.5159	3.7090	1.1019	1.1008	1.1008	2.7752	2.7752	2.7555	3.4820	2.7555	3.4820
C4	1.5310	2.7780	2.5159		2.5198	2.8944	2.7617	3.4822	2.7609	1.1035	2.7665	1.0998	1.1012	3.4820	2.7722
C5	1.5310	2.7780	2.5159	2.5198		2.8944	2.7617	2.7609	3.4822	2.7665	1.1035	3.4820	2.7722	1.0998	1.1012
H6	2.4110	1.3513	3.7090	2.8944	2.8944		4.5502	4.0038	4.0038	3.9050	3.9050	3.2515	2.5915	3.2515	2.5915
H7	2.1647	3.7016	1.1019	2.7617	2.7617	4.5502		1.7859	1.7859	2.5631	2.5631	3.1074	3.7776	3.1074	3.7776
H8	2.1854	2.8796	1.1008	3.4822	2.7609	4.0038	1.7859		1.7871	3.7869	3.1267	3.7692	4.3377	2.5427	3.7716
H9	2.1854	2.8796	1.1008	2.7609	3.4822	4.0038	1.7859	1.7871		3.1267	3.7869	2.5427	3.7716	3.7692	4.3377
H10	2.1700	3.7646	2.7752	1.1035	2.7665	3.9050	2.5631	3.7869	3.1267		2.5541	1.7910	1.7849	3.7778	3.1219
H11	2.1700	3.7646	2.7752	2.7665	1.1035	3.9050	2.5631	3.1267	3.7869	2.5541		3.7778	3.1219	1.7910	1.7849
H12	2.1799	2.9503	2.7555	1.0998	3.4820	3.2515	3.1074	3.7692	2.5427	1.7910	3.7778		1.7830	4.3317	3.7822
H13	2.1827	2.9976	3.4820	1.1012	2.7722	2.5915	3.7776	4.3377	3.7716	1.7849	3.1219	1.7830		3.7822	2.5686
H14	2.1799	2.9503	2.7555	3.4820	1.0998	3.2515	3.1074	2.5427	3.7692	3.7778	1.7910	4.3317	3.7822		1.7830
H15	2.1827	2.9976	3.4820	2.7722	1.1012	2.5915	3.7776	3.7716	4.3377	3.1219	1.7849	3.7822	2.5686	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.291	C1	C3	H7	109.386
C1	C3	H8	111.084	C1	C3	H9	111.084
C1	C4	H10	109.851	C1	C4	H12	110.845
C1	C4	H13	110.980	C1	C5	H11	109.851
C1	C5	H14	110.845	C1	C5	H15	110.980
S2	C1	C3	105.317	S2	C1	C4	109.929
S2	C1	C5	109.929	C3	C1	C4	110.388
C3	C1	C5	110.388	C4	C1	C5	110.755
H7	C3	H8	108.339	H7	C3	H9	108.339
H8	C3	H9	108.527	H10	C4	H12	108.765
H10	C4	H13	108.112	H11	C5	H14	108.765
H11	C5	H15	108.112	H12	C4	H13	108.209
H14	C5	H15	108.209

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

using model chemistry: MP2=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: MP2=FULL/aug-cc-pVDZ

States and conformations

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