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	hartrees
Energy at 0K	-555.554447
Energy at 298.15K	-555.565390
HF Energy	-554.805055
Nuclear repulsion energy	244.769143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3001	26.13
2	A'	3145	2987	28.98
3	A'	3135	2978	38.48
4	A'	3071	2917	18.31
5	A'	3063	2910	28.15
6	A'	2706	2570	25.52
7	A'	1565	1486	8.72
8	A'	1551	1474	9.34
9	A'	1538	1461	0.32
10	A'	1485	1410	1.42
11	A'	1458	1384	10.96
12	A'	1312	1246	0.09
13	A'	1253	1190	35.40
14	A'	1095	1040	2.29
15	A'	981	931	0.92
16	A'	909	863	5.59
17	A'	866	822	1.02
18	A'	619	588	3.62
19	A'	408	387	1.11
20	A'	381	362	0.15
21	A'	312	297	0.23
22	A'	295	280	0.86
23	A"	3158	3000	26.01
24	A"	3153	2994	4.67
25	A"	3130	2973	0.69
26	A"	3060	2906	15.37
27	A"	1553	1475	7.62
28	A"	1535	1458	0.40
29	A"	1529	1452	0.02
30	A"	1458	1385	10.05
31	A"	1297	1232	2.31
32	A"	1082	1028	0.09
33	A"	999	949	0.01
34	A"	973	924	0.51
35	A"	414	393	0.53
36	A"	316	300	2.15
37	A"	294	279	0.03
38	A"	264	250	5.47
39	A"	211	200	13.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.343	-0.007	0.000
S2	-1.499	0.090	0.000
C3	0.832	1.443	0.000
C4	0.832	-0.729	1.256
C5	0.832	-0.729	-1.256
H6	-1.718	-1.241	0.000
H7	1.930	1.460	0.000
H8	0.482	1.979	-0.890
H9	0.482	1.979	0.890
H10	1.931	-0.751	1.271
H11	1.931	-0.751	-1.271
H12	0.482	-0.223	2.162
H13	0.474	-1.766	1.283
H14	0.482	-0.223	-2.162
H15	0.474	-1.766	-1.283

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8448	1.5308	1.5294	1.5294	2.4024	2.1609	2.1810	2.1810	2.1654	2.1654	2.1769	2.1808	2.1769	2.1808
S2	1.8448		2.6959	2.7724	2.7724	1.3489	3.6923	2.8783	2.8783	3.7533	3.7533	2.9489	2.9975	2.9489	2.9975
C3	1.5308	2.6959		2.5097	2.5097	3.7029	1.0973	1.0963	1.0963	2.7635	2.7635	2.7517	3.4746	2.7517	3.4746
C4	1.5294	2.7724	2.5097		2.5123	2.8890	2.7523	3.4734	2.7559	1.0986	2.7552	1.0952	1.0970	3.4729	2.7655
C5	1.5294	2.7724	2.5097	2.5123		2.8890	2.7523	2.7559	3.4734	2.7552	1.0986	3.4729	2.7655	1.0952	1.0970
H6	2.4024	1.3489	3.7029	2.8890	2.8890		4.5390	4.0002	4.0002	3.8950	3.8950	3.2482	2.5940	3.2482	2.5940
H7	2.1609	3.6923	1.0973	2.7523	2.7523	4.5390		1.7770	1.7770	2.5502	2.5502	3.0985	3.7642	3.0985	3.7642
H8	2.1810	2.8783	1.0963	3.4734	2.7559	4.0002	1.7770		1.7791	3.7713	3.1147	3.7630	4.3297	2.5433	3.7659
H9	2.1810	2.8783	1.0963	2.7559	3.4734	4.0002	1.7770	1.7791		3.1147	3.7713	2.5433	3.7659	3.7630	4.3297
H10	2.1654	3.7533	2.7635	1.0986	2.7552	3.8950	2.5502	3.7713	3.1147		2.5412	1.7811	1.7751	3.7628	3.1096
H11	2.1654	3.7533	2.7635	2.7552	1.0986	3.8950	2.5502	3.1147	3.7713	2.5412		3.7628	3.1096	1.7811	1.7751
H12	2.1769	2.9489	2.7517	1.0952	3.4729	3.2482	3.0985	3.7630	2.5433	1.7811	3.7628		1.7759	4.3234	3.7742
H13	2.1808	2.9975	3.4746	1.0970	2.7655	2.5940	3.7642	4.3297	3.7659	1.7751	3.1096	1.7759		3.7742	2.5652
H14	2.1769	2.9489	2.7517	3.4729	1.0952	3.2482	3.0985	2.5433	3.7630	3.7628	1.7811	4.3234	3.7742		1.7759
H15	2.1808	2.9975	3.4746	2.7655	1.0970	2.5940	3.7642	3.7659	4.3297	3.1096	1.7751	3.7742	2.5652	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.332	C1	C3	H7	109.516
C1	C3	H8	111.165	C1	C3	H9	111.165
C1	C4	H10	109.884	C1	C4	H12	110.993
C1	C4	H13	111.200	C1	C5	H11	109.884
C1	C5	H14	110.993	C1	C5	H15	111.200
S2	C1	C3	105.627	S2	C1	C4	110.148
S2	C1	C5	110.148	C3	C1	C4	110.191
C3	C1	C5	110.191	C4	C1	C5	110.433
H7	C3	H8	108.211	H7	C3	H9	108.211
H8	C3	H9	108.477	H10	C4	H12	108.556
H10	C4	H13	107.893	H11	C5	H14	108.556
H11	C5	H15	107.893	H12	C4	H13	108.217
H14	C5	H15	108.217

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/6-31G*

States and conformations

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