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	hartrees
Energy at 0K	-556.342326
Energy at 298.15K
HF Energy	-556.084194
Nuclear repulsion energy	243.614674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3025	26.27
2	A'	3125	3007	33.43
3	A'	3116	2999	36.53
4	A'	3049	2934	26.35
5	A'	3041	2926	35.37
6	A'	2690	2589	5.33
7	A'	1506	1449	6.47
8	A'	1490	1434	9.43
9	A'	1477	1421	0.01
10	A'	1422	1368	0.86
11	A'	1393	1341	10.10
12	A'	1261	1213	0.54
13	A'	1193	1148	40.46
14	A'	1057	1017	1.19
15	A'	948	912	0.27
16	A'	865	833	2.59
17	A'	831	799	1.98
18	A'	587	565	5.66
19	A'	399	384	0.91
20	A'	369	355	0.28
21	A'	301	290	0.29
22	A'	286	275	0.61
23	A"	3141	3023	24.70
24	A"	3136	3017	6.18
25	A"	3112	2994	1.18
26	A"	3036	2922	18.26
27	A"	1492	1435	8.06
28	A"	1473	1418	0.05
29	A"	1465	1410	0.01
30	A"	1393	1341	11.20
31	A"	1249	1202	2.33
32	A"	1047	1007	0.17
33	A"	965	928	0.01
34	A"	940	904	0.05
35	A"	404	389	0.32
36	A"	303	291	1.05
37	A"	281	271	0.08
38	A"	243	234	4.48
39	A"	194	187	9.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.356	-0.008	0.000
S2	-1.510	0.092	0.000
C3	0.837	1.448	0.000
C4	0.837	-0.733	1.261
C5	0.837	-0.733	-1.261
H6	-1.740	-1.242	0.000
H7	1.936	1.469	0.000
H8	0.484	1.983	-0.891
H9	0.484	1.983	0.891
H10	1.938	-0.758	1.280
H11	1.938	-0.758	-1.280
H12	0.484	-0.225	2.166
H13	0.474	-1.769	1.285
H14	0.484	-0.225	-2.166
H15	0.474	-1.769	-1.285

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8687	1.5336	1.5319	1.5319	2.4322	2.1637	2.1856	2.1856	2.1688	2.1688	2.1809	2.1833	2.1809	2.1833
S2	1.8687		2.7106	2.7892	2.7892	1.3537	3.7114	2.8889	2.8889	3.7747	3.7747	2.9610	3.0087	2.9610	3.0087
C3	1.5336	2.7106		2.5191	2.5191	3.7253	1.0994	1.0980	1.0980	2.7781	2.7781	2.7596	3.4833	2.7596	3.4833
C4	1.5319	2.7892	2.5191		2.5220	2.9141	2.7657	3.4834	2.7640	1.1010	2.7695	1.0968	1.0983	3.4829	2.7731
C5	1.5319	2.7892	2.5191	2.5220		2.9141	2.7657	2.7640	3.4834	2.7695	1.1010	3.4829	2.7731	1.0968	1.0983
H6	2.4322	1.3537	3.7253	2.9141	2.9141		4.5683	4.0178	4.0178	3.9242	3.9242	3.2669	2.6139	3.2669	2.6139
H7	2.1637	3.7114	1.0994	2.7657	2.7657	4.5683		1.7798	1.7798	2.5696	2.5696	3.1103	3.7789	3.1103	3.7789
H8	2.1856	2.8889	1.0980	3.4834	2.7640	4.0178	1.7798		1.7820	3.7875	3.1277	3.7713	4.3379	2.5499	3.7732
H9	2.1856	2.8889	1.0980	2.7640	3.4834	4.0178	1.7798	1.7820		3.1277	3.7875	2.5499	3.7732	3.7713	4.3379
H10	2.1688	3.7747	2.7781	1.1010	2.7695	3.9242	2.5696	3.7875	3.1277		2.5606	1.7846	1.7787	3.7788	3.1219
H11	2.1688	3.7747	2.7781	2.7695	1.1010	3.9242	2.5696	3.1277	3.7875	2.5606		3.7788	3.1219	1.7846	1.7787
H12	2.1809	2.9610	2.7596	1.0968	3.4829	3.2669	3.1103	3.7713	2.5499	1.7846	3.7788		1.7781	4.3327	3.7815
H13	2.1833	3.0087	3.4833	1.0983	2.7731	2.6139	3.7789	4.3379	3.7732	1.7787	3.1219	1.7781		3.7815	2.5707
H14	2.1809	2.9610	2.7596	3.4829	1.0968	3.2669	3.1103	2.5499	3.7713	3.7788	1.7846	4.3327	3.7815		1.7781
H15	2.1833	3.0087	3.4833	2.7731	1.0983	2.6139	3.7789	3.7732	4.3379	3.1219	1.7787	3.7815	2.5707	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.712	C1	C3	H7	109.419
C1	C3	H8	111.229	C1	C3	H9	111.229
C1	C4	H10	109.838	C1	C4	H12	111.041
C1	C4	H13	111.140	C1	C5	H11	109.838
C1	C5	H14	111.041	C1	C5	H15	111.140
S2	C1	C3	105.208	S2	C1	C4	109.819
S2	C1	C5	109.819	C3	C1	C4	110.520
C3	C1	C5	110.520	C4	C1	C5	110.809
H7	C3	H8	108.190	H7	C3	H9	108.190
H8	C3	H9	108.484	H10	C4	H12	108.580
H10	C4	H13	107.950	H11	C5	H14	108.580
H11	C5	H15	107.950	H12	C4	H13	108.197
H14	C5	H15	108.197

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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=FULLultrafine/aug-cc-pVDZ

States and conformations

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