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	hartrees
Energy at 0K	-555.740397
Energy at 298.15K	-555.751270
HF Energy	-554.836882
Nuclear repulsion energy	244.936458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3003	20.24
2	A'	3161	2989	24.90
3	A'	3152	2981	27.23
4	A'	3083	2915	15.56
5	A'	3077	2909	22.63
6	A'	2735	2586	5.14
7	A'	1545	1461	5.91
8	A'	1531	1448	7.74
9	A'	1517	1434	0.18
10	A'	1460	1381	0.65
11	A'	1433	1355	7.97
12	A'	1291	1220	0.32
13	A'	1232	1165	38.33
14	A'	1080	1022	1.81
15	A'	967	914	0.62
16	A'	895	846	4.20
17	A'	857	811	1.29
18	A'	613	579	3.51
19	A'	395	373	0.86
20	A'	371	351	0.15
21	A'	306	289	0.15
22	A'	288	272	0.76
23	A"	3174	3001	17.80
24	A"	3169	2996	4.07
25	A"	3148	2976	0.65
26	A"	3074	2906	12.71
27	A"	1533	1449	6.50
28	A"	1514	1431	0.20
29	A"	1507	1425	0.00
30	A"	1433	1355	7.90
31	A"	1276	1206	2.69
32	A"	1069	1010	0.11
33	A"	982	928	0.01
34	A"	960	907	0.35
35	A"	402	380	0.39
36	A"	307	291	2.16
37	A"	289	273	0.00
38	A"	258	244	6.34
39	A"	208	197	10.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.342	-0.008	0.000
S2	-1.498	0.091	0.000
C3	0.832	1.444	0.000
C4	0.832	-0.731	1.257
C5	0.832	-0.731	-1.257
H6	-1.728	-1.230	0.000
H7	1.926	1.461	0.000
H8	0.482	1.978	-0.887
H9	0.482	1.978	0.887
H10	1.927	-0.754	1.270
H11	1.927	-0.754	-1.270
H12	0.484	-0.225	2.160
H13	0.473	-1.763	1.284
H14	0.484	-0.225	-2.160
H15	0.473	-1.763	-1.284

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8420	1.5327	1.5306	1.5306	2.4035	2.1606	2.1798	2.1798	2.1640	2.1640	2.1751	2.1779	2.1751	2.1779
S2	1.8420		2.6941	2.7718	2.7718	1.3411	3.6874	2.8753	2.8753	3.7490	3.7490	2.9481	2.9946	2.9481	2.9946
C3	1.5327	2.6941		2.5117	2.5117	3.7020	1.0938	1.0926	1.0926	2.7646	2.7646	2.7511	3.4726	2.7511	3.4726
C4	1.5306	2.7718	2.5117		2.5143	2.8956	2.7532	3.4721	2.7563	1.0952	2.7545	1.0916	1.0930	3.4715	2.7659
C5	1.5306	2.7718	2.5117	2.5143		2.8956	2.7532	2.7563	3.4721	2.7545	1.0952	3.4715	2.7659	1.0916	1.0930
H6	2.4035	1.3411	3.7020	2.8956	2.8956		4.5380	3.9956	3.9956	3.8987	3.8987	3.2510	2.6032	3.2510	2.6032
H7	2.1606	3.6874	1.0938	2.7532	2.7532	4.5380		1.7712	1.7712	2.5534	2.5534	3.0957	3.7617	3.0957	3.7617
H8	2.1798	2.8753	1.0926	3.4721	2.7563	3.9956	1.7712		1.7730	3.7688	3.1143	3.7591	4.3248	2.5442	3.7618
H9	2.1798	2.8753	1.0926	2.7563	3.4721	3.9956	1.7712	1.7730		3.1143	3.7688	2.5442	3.7618	3.7591	4.3248
H10	2.1640	3.7490	2.7646	1.0952	2.7545	3.8987	2.5534	3.7688	3.1143		2.5407	1.7755	1.7695	3.7585	3.1072
H11	2.1640	3.7490	2.7646	2.7545	1.0952	3.8987	2.5534	3.1143	3.7688	2.5407		3.7585	3.1072	1.7755	1.7695
H12	2.1751	2.9481	2.7511	1.0916	3.4715	3.2510	3.0957	3.7591	2.5442	1.7755	3.7585		1.7700	4.3192	3.7713
H13	2.1779	2.9946	3.4726	1.0930	2.7659	2.6032	3.7617	4.3248	3.7618	1.7695	3.1072	1.7700		3.7713	2.5676
H14	2.1751	2.9481	2.7511	3.4715	1.0916	3.2510	3.0957	2.5442	3.7591	3.7585	1.7755	4.3192	3.7713		1.7700
H15	2.1779	2.9946	3.4726	2.7659	1.0930	2.6032	3.7617	3.7618	4.3248	3.1072	1.7695	3.7713	2.5676	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.808	C1	C3	H7	109.563
C1	C3	H8	111.150	C1	C3	H9	111.150
C1	C4	H10	109.894	C1	C4	H12	110.987
C1	C4	H13	111.124	C1	C5	H11	109.894
C1	C5	H14	110.987	C1	C5	H15	111.124
S2	C1	C3	105.576	S2	C1	C4	110.204
S2	C1	C5	110.204	C3	C1	C4	110.157
C3	C1	C5	110.157	C4	C1	C5	110.438
H7	C3	H8	108.212	H7	C3	H9	108.212
H8	C3	H9	108.460	H10	C4	H12	108.574
H10	C4	H13	107.934	H11	C5	H14	108.574
H11	C5	H15	107.934	H12	C4	H13	108.234
H14	C5	H15	108.234

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

using model chemistry: CCSD/6-31G(2df,p)

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: CCSD/6-31G(2df,p)

States and conformations

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