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	hartrees
Energy at 0K	-555.709079
Energy at 298.15K	-555.719933
HF Energy	-554.883201
Nuclear repulsion energy	244.690069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3005	30.12
2	A'	3131	2991	36.66
3	A'	3121	2982	40.89
4	A'	3058	2921	24.59
5	A'	3049	2913	33.40
6	A'	2718	2596	11.46
7	A'	1537	1468	6.17
8	A'	1528	1459	7.82
9	A'	1509	1441	0.14
10	A'	1469	1403	0.50
11	A'	1438	1374	6.58
12	A'	1294	1236	0.14
13	A'	1238	1183	31.11
14	A'	1088	1039	1.87
15	A'	972	929	0.25
16	A'	899	859	4.76
17	A'	855	817	1.54
18	A'	610	583	3.83
19	A'	401	383	1.49
20	A'	374	358	0.04
21	A'	308	294	0.18
22	A'	294	281	0.74
23	A"	3144	3004	31.93
24	A"	3139	2998	4.58
25	A"	3116	2977	1.26
26	A"	3045	2909	18.50
27	A"	1528	1459	6.63
28	A"	1504	1437	0.04
29	A"	1499	1432	0.04
30	A"	1438	1374	6.71
31	A"	1279	1222	2.08
32	A"	1077	1029	0.11
33	A"	994	950	0.01
34	A"	963	920	0.00
35	A"	407	388	0.73
36	A"	310	296	1.14
37	A"	289	276	0.03
38	A"	242	231	5.66
39	A"	174	166	9.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.346	-0.005	0.000
S2	-1.505	0.087	0.000
C3	0.835	1.444	0.000
C4	0.835	-0.727	1.255
C5	0.835	-0.727	-1.255
H6	-1.716	-1.241	0.000
H7	1.929	1.458	0.000
H8	0.486	1.978	-0.886
H9	0.486	1.978	0.886
H10	1.930	-0.752	1.266
H11	1.930	-0.752	-1.266
H12	0.488	-0.221	2.157
H13	0.474	-1.759	1.282
H14	0.488	-0.221	-2.157
H15	0.474	-1.759	-1.282

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8541	1.5295	1.5283	1.5283	2.4041	2.1554	2.1773	2.1773	2.1608	2.1608	2.1726	2.1757	2.1726	2.1757
S2	1.8541		2.7059	2.7781	2.7781	1.3444	3.6981	2.8865	2.8865	3.7564	3.7564	2.9534	2.9945	2.9534	2.9945
C3	1.5295	2.7059		2.5079	2.5079	3.7039	1.0936	1.0924	1.0924	2.7608	2.7608	2.7471	3.4684	2.7471	3.4684
C4	1.5283	2.7781	2.5079		2.5098	2.8893	2.7470	3.4683	2.7531	1.0952	2.7487	1.0914	1.0929	3.4669	2.7622
C5	1.5283	2.7781	2.5079	2.5098		2.8893	2.7470	2.7531	3.4683	2.7487	1.0952	3.4669	2.7622	1.0914	1.0929
H6	2.4041	1.3444	3.7039	2.8893	2.8893		4.5354	4.0001	4.0001	3.8907	3.8907	3.2482	2.5898	3.2482	2.5898
H7	2.1554	3.6981	1.0936	2.7470	2.7470	4.5354		1.7715	1.7715	2.5464	2.5464	3.0901	3.7557	3.0901	3.7557
H8	2.1773	2.8865	1.0924	3.4683	2.7531	4.0001	1.7715		1.7728	3.7645	3.1116	3.7552	4.3205	2.5403	3.7579
H9	2.1773	2.8865	1.0924	2.7531	3.4683	4.0001	1.7715	1.7728		3.1116	3.7645	2.5403	3.7579	3.7552	4.3205
H10	2.1608	3.7564	2.7608	1.0952	2.7487	3.8907	2.5464	3.7645	3.1116		2.5324	1.7764	1.7706	3.7525	3.1030
H11	2.1608	3.7564	2.7608	2.7487	1.0952	3.8907	2.5464	3.1116	3.7645	2.5324		3.7525	3.1030	1.7764	1.7706
H12	2.1726	2.9534	2.7471	1.0914	3.4669	3.2482	3.0901	3.7552	2.5403	1.7764	3.7525		1.7690	4.3144	3.7672
H13	2.1757	2.9945	3.4684	1.0929	2.7622	2.5898	3.7557	4.3205	3.7579	1.7706	3.1030	1.7690		3.7672	2.5641
H14	2.1726	2.9534	2.7471	3.4669	1.0914	3.2482	3.0901	2.5403	3.7552	3.7525	1.7764	4.3144	3.7672		1.7690
H15	2.1757	2.9945	3.4684	2.7622	1.0929	2.5898	3.7557	3.7579	4.3205	3.1030	1.7706	3.7672	2.5641	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.157	C1	C3	H7	109.381
C1	C3	H8	111.186	C1	C3	H9	111.186
C1	C4	H10	109.805	C1	C4	H12	110.962
C1	C4	H13	111.120	C1	C5	H11	109.805
C1	C5	H14	110.962	C1	C5	H15	111.120
S2	C1	C3	105.808	S2	C1	C4	110.068
S2	C1	C5	110.068	C3	C1	C4	110.202
C3	C1	C5	110.202	C4	C1	C5	110.397
H7	C3	H8	108.264	H7	C3	H9	108.264
H8	C3	H9	108.468	H10	C4	H12	108.660
H10	C4	H13	108.036	H11	C5	H14	108.660
H11	C5	H15	108.036	H12	C4	H13	108.169
H14	C5	H15	108.169

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

using model chemistry: QCISD/TZVP

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/TZVP

States and conformations

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