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	hartrees
Energy at 0K	-555.611282
Energy at 298.15K	-555.622220
HF Energy	-554.823694
Nuclear repulsion energy	244.903283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3011	29.46
2	A'	3184	2998	33.68
3	A'	3175	2988	41.51
4	A'	3103	2921	20.03
5	A'	3096	2915	30.41
6	A'	2765	2603	19.88
7	A'	1572	1480	5.68
8	A'	1559	1467	6.91
9	A'	1546	1455	0.20
10	A'	1487	1400	0.39
11	A'	1458	1373	5.85
12	A'	1311	1234	0.11
13	A'	1253	1180	31.57
14	A'	1097	1033	2.25
15	A'	980	923	0.59
16	A'	917	863	5.93
17	A'	864	814	1.25
18	A'	617	581	3.88
19	A'	404	380	1.23
20	A'	378	356	0.08
21	A'	311	293	0.17
22	A'	293	276	0.87
23	A"	3197	3010	30.76
24	A"	3192	3005	4.04
25	A"	3169	2984	0.82
26	A"	3092	2911	17.64
27	A"	1560	1468	5.68
28	A"	1543	1452	0.28
29	A"	1537	1447	0.01
30	A"	1459	1373	5.10
31	A"	1296	1220	2.04
32	A"	1084	1020	0.04
33	A"	999	940	0.01
34	A"	972	915	0.21
35	A"	410	386	0.71
36	A"	314	295	2.12
37	A"	293	276	0.05
38	A"	259	244	4.38
39	A"	205	193	12.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.343	-0.005	0.000
S2	-1.502	0.086	0.000
C3	0.834	1.446	0.000
C4	0.834	-0.728	1.256
C5	0.834	-0.728	-1.256
H6	-1.709	-1.235	0.000
H7	1.926	1.462	0.000
H8	0.484	1.979	-0.886
H9	0.484	1.979	0.886
H10	1.927	-0.750	1.268
H11	1.927	-0.750	-1.268
H12	0.486	-0.223	2.157
H13	0.476	-1.759	1.281
H14	0.486	-0.223	-2.157
H15	0.476	-1.759	-1.281

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8467	1.5322	1.5303	1.5303	2.3922	2.1579	2.1772	2.1772	2.1613	2.1613	2.1730	2.1761	2.1730	2.1761
S2	1.8467		2.7027	2.7739	2.7739	1.3367	3.6931	2.8828	2.8828	3.7497	3.7497	2.9497	2.9926	2.9497	2.9926
C3	1.5322	2.7027		2.5114	2.5114	3.6951	1.0921	1.0908	1.0908	2.7617	2.7617	2.7500	3.4705	2.7500	3.4705
C4	1.5303	2.7739	2.5114		2.5123	2.8811	2.7507	3.4695	2.7546	1.0933	2.7507	1.0898	1.0915	3.4680	2.7619
C5	1.5303	2.7739	2.5114	2.5123		2.8811	2.7507	2.7546	3.4695	2.7507	1.0933	3.4680	2.7619	1.0898	1.0915
H6	2.3922	1.3367	3.6951	2.8811	2.8811		4.5257	3.9901	3.9901	3.8810	3.8810	3.2397	2.5866	3.2397	2.5866
H7	2.1579	3.6931	1.0921	2.7507	2.7507	4.5257		1.7690	1.7690	2.5495	2.5495	3.0928	3.7573	3.0928	3.7573
H8	2.1772	2.8828	1.0908	3.4695	2.7546	3.9901	1.7690		1.7711	3.7637	3.1103	3.7561	4.3205	2.5430	3.7588
H9	2.1772	2.8828	1.0908	2.7546	3.4695	3.9901	1.7690	1.7711		3.1103	3.7637	2.5430	3.7588	3.7561	4.3205
H10	2.1613	3.7497	2.7617	1.0933	2.7507	3.8810	2.5495	3.7637	3.1103		2.5359	1.7730	1.7674	3.7530	3.1017
H11	2.1613	3.7497	2.7617	2.7507	1.0933	3.8810	2.5495	3.1103	3.7637	2.5359		3.7530	3.1017	1.7730	1.7674
H12	2.1730	2.9497	2.7500	1.0898	3.4680	3.2397	3.0928	3.7561	2.5430	1.7730	3.7530		1.7682	4.3145	3.7657
H13	2.1761	2.9926	3.4705	1.0915	2.7619	2.5866	3.7573	4.3205	3.7588	1.7674	3.1017	1.7682		3.7657	2.5621
H14	2.1730	2.9497	2.7500	3.4680	1.0898	3.2397	3.0928	2.5430	3.7561	3.7530	1.7730	4.3145	3.7657		1.7682
H15	2.1761	2.9926	3.4705	2.7619	1.0915	2.5866	3.7573	3.7588	4.3205	3.1017	1.7674	3.7657	2.5621	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.112	C1	C3	H7	109.491
C1	C3	H8	111.088	C1	C3	H9	111.088
C1	C4	H10	109.813	C1	C4	H12	110.945
C1	C4	H13	111.091	C1	C5	H11	109.813
C1	C5	H14	110.945	C1	C5	H15	111.091
S2	C1	C3	105.858	S2	C1	C4	110.099
S2	C1	C5	110.099	C3	C1	C4	110.178
C3	C1	C5	110.178	C4	C1	C5	110.339
H7	C3	H8	108.268	H7	C3	H9	108.268
H8	C3	H9	108.551	H10	C4	H12	108.613
H10	C4	H13	107.983	H11	C5	H14	108.613
H11	C5	H15	107.983	H12	C4	H13	108.306
H14	C5	H15	108.306

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

using model chemistry: QCISD/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: QCISD/6-31G**

States and conformations

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