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	hartrees
Energy at 0K	-556.474042
Energy at 298.15K	-556.484798
HF Energy	-556.141660
Nuclear repulsion energy	245.217538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3004	23.81
2	A'	3115	2989	29.37
3	A'	3106	2980	34.75
4	A'	3049	2926	24.42
5	A'	3041	2918	33.89
6	A'	2704	2594	4.09
7	A'	1528	1466	7.14
8	A'	1513	1452	10.11
9	A'	1500	1439	0.17
10	A'	1439	1381	0.71
11	A'	1409	1352	9.82
12	A'	1266	1215	0.56
13	A'	1209	1160	39.00
14	A'	1068	1024	1.31
15	A'	952	914	0.43
16	A'	879	843	2.68
17	A'	832	799	1.55
18	A'	592	568	4.55
19	A'	392	376	0.82
20	A'	367	352	0.19
21	A'	295	283	0.39
22	A'	280	269	0.40
23	A"	3129	3002	23.75
24	A"	3124	2997	5.22
25	A"	3101	2975	0.89
26	A"	3037	2914	17.11
27	A"	1515	1454	8.91
28	A"	1497	1436	0.08
29	A"	1488	1428	0.00
30	A"	1410	1353	10.98
31	A"	1253	1202	2.44
32	A"	1058	1015	0.17
33	A"	976	936	0.01
34	A"	945	907	0.05
35	A"	400	384	0.31
36	A"	301	289	1.49
37	A"	277	266	0.19
38	A"	239	230	5.24
39	A"	192	184	7.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.349	-0.010	0.000
S2	-1.499	0.094	0.000
C3	0.832	1.438	0.000
C4	0.832	-0.731	1.254
C5	0.832	-0.731	-1.254
H6	-1.733	-1.226	0.000
H7	1.922	1.458	0.000
H8	0.482	1.970	-0.884
H9	0.482	1.970	0.884
H10	1.923	-0.757	1.270
H11	1.923	-0.757	-1.270
H12	0.485	-0.225	2.152
H13	0.471	-1.758	1.280
H14	0.485	-0.225	-2.152
H15	0.471	-1.758	-1.280

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8514	1.5270	1.5252	1.5252	2.4114	2.1513	2.1722	2.1722	2.1558	2.1558	2.1674	2.1700	2.1674	2.1700
S2	1.8514		2.6910	2.7731	2.7731	1.3413	3.6829	2.8675	2.8675	3.7485	3.7485	2.9447	2.9921	2.9447	2.9921
C3	1.5270	2.6910		2.5059	2.5059	3.6988	1.0901	1.0888	1.0888	2.7608	2.7608	2.7425	3.4623	2.7425	3.4623
C4	1.5252	2.7731	2.5059		2.5088	2.8981	2.7480	3.4622	2.7484	1.0917	2.7500	1.0877	1.0891	3.4617	2.7586
C5	1.5252	2.7731	2.5059	2.5088		2.8981	2.7480	2.7484	3.4622	2.7500	1.0917	3.4617	2.7586	1.0877	1.0891
H6	2.4114	1.3413	3.6988	2.8981	2.8981		4.5347	3.9877	3.9877	3.8990	3.8990	3.2487	2.6038	3.2487	2.6038
H7	2.1513	3.6829	1.0901	2.7480	2.7480	4.5347		1.7654	1.7654	2.5527	2.5527	3.0872	3.7531	3.0872	3.7531
H8	2.1722	2.8675	1.0888	3.4622	2.7484	3.9877	1.7654		1.7671	3.7614	3.1082	3.7464	4.3103	2.5353	3.7490
H9	2.1722	2.8675	1.0888	2.7484	3.4622	3.9877	1.7654	1.7671		3.1082	3.7614	2.5353	3.7490	3.7464	4.3103
H10	2.1558	3.7485	2.7608	1.0917	2.7500	3.8990	2.5527	3.7614	3.1082		2.5395	1.7697	1.7641	3.7502	3.1007
H11	2.1558	3.7485	2.7608	2.7500	1.0917	3.8990	2.5527	3.1082	3.7614	2.5395		3.7502	3.1007	1.7697	1.7641
H12	2.1674	2.9447	2.7425	1.0877	3.4617	3.2487	3.0872	3.7464	2.5353	1.7697	3.7502		1.7638	4.3050	3.7594
H13	2.1700	2.9921	3.4623	1.0891	2.7586	2.6038	3.7531	4.3103	3.7490	1.7641	3.1007	1.7638		3.7594	2.5604
H14	2.1674	2.9447	2.7425	3.4617	1.0877	3.2487	3.0872	2.5353	3.7464	3.7502	1.7697	4.3050	3.7594		1.7638
H15	2.1700	2.9921	3.4623	2.7586	1.0891	2.6038	3.7531	3.7490	4.3103	3.1007	1.7641	3.7594	2.5604	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.801	C1	C3	H7	109.444
C1	C3	H8	111.177	C1	C3	H9	111.177
C1	C4	H10	109.830	C1	C4	H12	110.993
C1	C4	H13	111.113	C1	C5	H11	109.830
C1	C5	H14	110.993	C1	C5	H15	111.113
S2	C1	C3	105.194	S2	C1	C4	110.048
S2	C1	C5	110.048	C3	C1	C4	110.378
C3	C1	C5	110.378	C4	C1	C5	110.665
H7	C3	H8	108.234	H7	C3	H9	108.234
H8	C3	H9	108.481	H10	C4	H12	108.585
H10	C4	H13	107.982	H11	C5	H14	108.585
H11	C5	H15	107.982	H12	C4	H13	108.245
H14	C5	H15	108.245

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

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

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