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	hartrees
Energy at 0K	-555.398175
Energy at 298.15K	-555.409263
HF Energy	-554.805945
Nuclear repulsion energy	245.571130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3004	27.11
2	A'	3237	2990	30.99
3	A'	3228	2981	38.26
4	A'	3162	2921	20.23
5	A'	3154	2913	28.09
6	A'	2830	2614	21.51
7	A'	1610	1487	8.58
8	A'	1596	1475	9.44
9	A'	1583	1462	0.31
10	A'	1531	1414	1.39
11	A'	1503	1389	10.46
12	A'	1348	1245	0.06
13	A'	1290	1191	39.96
14	A'	1128	1042	2.58
15	A'	1007	930	1.17
16	A'	937	865	6.27
17	A'	889	821	1.47
18	A'	637	588	4.67
19	A'	417	385	1.18
20	A'	390	360	0.19
21	A'	320	295	0.22
22	A'	301	278	0.96
23	A"	3251	3003	27.24
24	A"	3246	2998	4.26
25	A"	3222	2976	0.72
26	A"	3150	2910	15.89
27	A"	1598	1476	7.73
28	A"	1580	1459	0.41
29	A"	1573	1453	0.03
30	A"	1504	1389	9.80
31	A"	1332	1230	2.46
32	A"	1114	1029	0.07
33	A"	1028	949	0.01
34	A"	999	923	0.55
35	A"	423	391	0.50
36	A"	322	298	2.36
37	A"	301	278	0.01
38	A"	270	250	6.74
39	A"	219	203	14.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.341	-0.007	0.000
S2	-1.495	0.088	0.000
C3	0.831	1.440	0.000
C4	0.831	-0.727	1.253
C5	0.831	-0.727	-1.253
H6	-1.728	-1.228	0.000
H7	1.921	1.457	0.000
H8	0.483	1.974	-0.883
H9	0.483	1.974	0.883
H10	1.922	-0.749	1.266
H11	1.922	-0.749	-1.266
H12	0.484	-0.224	2.153
H13	0.476	-1.757	1.280
H14	0.484	-0.224	-2.153
H15	0.476	-1.757	-1.280

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8387	1.5276	1.5261	1.5261	2.4025	2.1536	2.1732	2.1732	2.1572	2.1572	2.1690	2.1728	2.1690	2.1728
S2	1.8387		2.6905	2.7651	2.7651	1.3369	3.6801	2.8724	2.8724	3.7391	3.7391	2.9416	2.9883	2.9416	2.9883
C3	1.5276	2.6905		2.5036	2.5036	3.6970	1.0901	1.0889	1.0889	2.7542	2.7542	2.7437	3.4624	2.7437	3.4624
C4	1.5261	2.7651	2.5036		2.5059	2.8926	2.7437	3.4612	2.7482	1.0913	2.7455	1.0879	1.0896	3.4606	2.7576
C5	1.5261	2.7651	2.5036	2.5059		2.8926	2.7437	2.7482	3.4612	2.7455	1.0913	3.4606	2.7576	1.0879	1.0896
H6	2.4025	1.3369	3.6970	2.8926	2.8926		4.5301	3.9903	3.9903	3.8926	3.8926	3.2461	2.6028	3.2461	2.6028
H7	2.1536	3.6801	1.0901	2.7437	2.7437	4.5301		1.7647	1.7647	2.5433	2.5433	3.0865	3.7491	3.0865	3.7491
H8	2.1732	2.8724	1.0889	3.4612	2.7482	3.9903	1.7647		1.7667	3.7554	3.1030	3.7487	4.3129	2.5386	3.7519
H9	2.1732	2.8724	1.0889	2.7482	3.4612	3.9903	1.7647	1.7667		3.1030	3.7554	2.5386	3.7519	3.7487	4.3129
H10	2.1572	3.7391	2.7542	1.0913	2.7455	3.8926	2.5433	3.7554	3.1030		2.5326	1.7687	1.7628	3.7464	3.0972
H11	2.1572	3.7391	2.7542	2.7455	1.0913	3.8926	2.5433	3.1030	3.7554	2.5326		3.7464	3.0972	1.7687	1.7628
H12	2.1690	2.9416	2.7437	1.0879	3.4606	3.2461	3.0865	3.7487	2.5386	1.7687	3.7464		1.7638	4.3066	3.7602
H13	2.1728	2.9883	3.4624	1.0896	2.7576	2.6028	3.7491	4.3129	3.7519	1.7628	3.0972	1.7638		3.7602	2.5607
H14	2.1690	2.9416	2.7437	3.4606	1.0879	3.2461	3.0865	2.5386	3.7487	3.7464	1.7687	4.3066	3.7602		1.7638
H15	2.1728	2.9883	3.4624	2.7576	1.0896	2.6028	3.7491	3.7519	4.3129	3.0972	1.7628	3.7602	2.5607	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	97.053	C1	C3	H7	109.571
C1	C3	H8	111.206	C1	C3	H9	111.206
C1	C4	H10	109.892	C1	C4	H12	111.037
C1	C4	H13	111.241	C1	C5	H11	109.892
C1	C5	H14	111.037	C1	C5	H15	111.241
S2	C1	C3	105.745	S2	C1	C4	110.176
S2	C1	C5	110.176	C3	C1	C4	110.138
C3	C1	C5	110.138	C4	C1	C5	110.373
H7	C3	H8	108.161	H7	C3	H9	108.161
H8	C3	H9	108.434	H10	C4	H12	108.511
H10	C4	H13	107.859	H11	C5	H14	108.511
H11	C5	H15	107.859	H12	C4	H13	108.198
H14	C5	H15	108.198

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

using model chemistry: CID/6-31G*

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: CID/6-31G*

States and conformations

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