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	hartrees
Energy at 0K	-555.479383
Energy at 298.15K	-555.490486
HF Energy	-554.856278
Nuclear repulsion energy	245.689881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	2984	32.32
2	A'	3209	2970	40.34
3	A'	3200	2961	41.34
4	A'	3138	2903	24.87
5	A'	3129	2895	32.22
6	A'	2742	2537	13.97
7	A'	1595	1476	9.45
8	A'	1581	1463	12.10
9	A'	1565	1448	0.27
10	A'	1518	1404	1.40
11	A'	1490	1379	12.75
12	A'	1336	1236	0.07
13	A'	1281	1185	42.23
14	A'	1122	1038	3.01
15	A'	1002	927	1.04
16	A'	931	862	6.36
17	A'	885	819	1.45
18	A'	635	588	4.55
19	A'	415	384	1.26
20	A'	390	361	0.13
21	A'	323	299	0.10
22	A'	304	281	0.97
23	A"	3223	2982	33.19
24	A"	3217	2977	4.17
25	A"	3194	2956	0.80
26	A"	3125	2891	18.52
27	A"	1583	1464	9.18
28	A"	1561	1445	0.38
29	A"	1554	1438	0.10
30	A"	1490	1379	11.87
31	A"	1320	1221	2.17
32	A"	1108	1025	0.22
33	A"	1021	944	0.01
34	A"	993	919	0.48
35	A"	423	391	0.23
36	A"	322	298	1.33
37	A"	305	283	0.01
38	A"	268	248	5.05
39	A"	211	195	16.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.341	-0.006	0.000
S2	-1.493	0.087	0.000
C3	0.829	1.441	0.000
C4	0.829	-0.727	1.254
C5	0.829	-0.727	-1.254
H6	-1.723	-1.232	0.000
H7	1.919	1.462	0.000
H8	0.482	1.975	-0.882
H9	0.482	1.975	0.882
H10	1.920	-0.751	1.271
H11	1.920	-0.751	-1.271
H12	0.482	-0.225	2.153
H13	0.473	-1.755	1.283
H14	0.482	-0.225	-2.153
H15	0.473	-1.755	-1.283

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8359	1.5277	1.5262	1.5262	2.4005	2.1553	2.1734	2.1734	2.1594	2.1594	2.1685	2.1728	2.1685	2.1728
S2	1.8359		2.6881	2.7616	2.7616	1.3391	3.6779	2.8707	2.8707	3.7366	3.7366	2.9382	2.9837	2.9382	2.9837
C3	1.5277	2.6881		2.5042	2.5042	3.6961	1.0893	1.0880	1.0880	2.7587	2.7587	2.7441	3.4624	2.7441	3.4624
C4	1.5262	2.7616	2.5042		2.5071	2.8883	2.7474	3.4614	2.7495	1.0905	2.7498	1.0869	1.0887	3.4607	2.7601
C5	1.5262	2.7616	2.5042	2.5071		2.8883	2.7474	2.7495	3.4614	2.7498	1.0905	3.4607	2.7601	1.0869	1.0887
H6	2.4005	1.3391	3.6961	2.8883	2.8883		4.5299	3.9907	3.9907	3.8879	3.8879	3.2425	2.5965	3.2425	2.5965
H7	2.1553	3.6779	1.0893	2.7474	2.7474	4.5299		1.7622	1.7622	2.5523	2.5523	3.0891	3.7530	3.0891	3.7530
H8	2.1734	2.8707	1.0880	3.4614	2.7495	3.9907	1.7622		1.7637	3.7597	3.1069	3.7482	4.3128	2.5407	3.7516
H9	2.1734	2.8707	1.0880	2.7495	3.4614	3.9907	1.7622	1.7637		3.1069	3.7597	2.5407	3.7516	3.7482	4.3128
H10	2.1594	3.7366	2.7587	1.0905	2.7498	3.8879	2.5523	3.7597	3.1069		2.5417	1.7666	1.7608	3.7503	3.1020
H11	2.1594	3.7366	2.7587	2.7498	1.0905	3.8879	2.5523	3.1069	3.7597	2.5417		3.7503	3.1020	1.7666	1.7608
H12	2.1685	2.9382	2.7441	1.0869	3.4607	3.2425	3.0891	3.7482	2.5407	1.7666	3.7503		1.7602	4.3057	3.7612
H13	2.1728	2.9837	3.4624	1.0887	2.7601	2.5965	3.7530	4.3128	3.7516	1.7608	3.1020	1.7602		3.7612	2.5660
H14	2.1685	2.9382	2.7441	3.4607	1.0869	3.2425	3.0891	2.5407	3.7482	3.7503	1.7666	4.3057	3.7612		1.7602
H15	2.1728	2.9837	3.4624	2.7601	1.0887	2.5965	3.7530	3.7516	4.3128	3.1020	1.7608	3.7612	2.5660	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.994	C1	C3	H7	109.755
C1	C3	H8	111.276	C1	C3	H9	111.276
C1	C4	H10	110.105	C1	C4	H12	111.056
C1	C4	H13	111.295	C1	C5	H11	110.105
C1	C5	H14	111.056	C1	C5	H15	111.295
S2	C1	C3	105.739	S2	C1	C4	110.107
S2	C1	C5	110.107	C3	C1	C4	110.175
C3	C1	C5	110.175	C4	C1	C5	110.439
H7	C3	H8	108.064	H7	C3	H9	108.064
H8	C3	H9	108.293	H10	C4	H12	108.451
H10	C4	H13	107.806	H11	C5	H14	108.451
H11	C5	H15	107.806	H12	C4	H13	108.014
H14	C5	H15	108.014

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

using model chemistry: CISD/6-311G*

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: CISD/6-311G*

States and conformations

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