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	hartrees
Energy at 0K	-556.091203
Energy at 298.15K	-556.102102
HF Energy	-554.893670
Nuclear repulsion energy	246.001844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3173	22.46
2	A'	3158	3158	27.27
3	A'	3149	3149	32.65
4	A'	3081	3081	21.28
5	A'	3074	3074	28.10
6	A'	2732	2732	3.55
7	A'	1542	1542	8.06
8	A'	1529	1529	10.78
9	A'	1515	1515	0.13
10	A'	1454	1454	0.92
11	A'	1427	1427	10.05
12	A'	1291	1291	0.14
13	A'	1230	1230	35.16
14	A'	1079	1079	1.68
15	A'	969	969	0.45
16	A'	900	900	3.36
17	A'	859	859	0.86
18	A'	616	616	2.94
19	A'	396	396	0.78
20	A'	372	372	0.08
21	A'	305	305	0.21
22	A'	289	289	0.54
23	A"	3171	3171	19.89
24	A"	3166	3166	5.93
25	A"	3145	3145	0.77
26	A"	3070	3070	15.54
27	A"	1530	1530	9.31
28	A"	1511	1511	0.08
29	A"	1505	1505	0.00
30	A"	1428	1428	11.60
31	A"	1276	1276	1.55
32	A"	1068	1068	0.26
33	A"	981	981	0.01
34	A"	962	962	0.14
35	A"	403	403	0.29
36	A"	310	310	1.61
37	A"	287	287	0.08
38	A"	255	255	4.69
39	A"	208	208	8.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.340	-0.007	0.000
S2	-1.491	0.089	0.000
C3	0.828	1.439	0.000
C4	0.828	-0.727	1.252
C5	0.828	-0.727	-1.252
H6	-1.717	-1.228	0.000
H7	1.918	1.455	0.000
H8	0.480	1.970	-0.883
H9	0.480	1.970	0.883
H10	1.919	-0.752	1.264
H11	1.919	-0.752	-1.264
H12	0.483	-0.223	2.150
H13	0.468	-1.754	1.278
H14	0.483	-0.223	-2.150
H15	0.468	-1.754	-1.278

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8334	1.5262	1.5242	1.5242	2.3923	2.1509	2.1705	2.1705	2.1549	2.1549	2.1658	2.1680	2.1658	2.1680
S2	1.8334		2.6829	2.7589	2.7589	1.3369	3.6715	2.8636	2.8636	3.7322	3.7322	2.9353	2.9781	2.9353	2.9781
C3	1.5262	2.6829		2.5016	2.5016	3.6866	1.0894	1.0881	1.0881	2.7540	2.7540	2.7392	3.4578	2.7392	3.4578
C4	1.5242	2.7589	2.5016		2.5035	2.8805	2.7413	3.4578	2.7450	1.0909	2.7420	1.0870	1.0884	3.4567	2.7539
C5	1.5242	2.7589	2.5016	2.5035		2.8805	2.7413	2.7450	3.4578	2.7420	1.0909	3.4567	2.7539	1.0870	1.0884
H6	2.3923	1.3369	3.6866	2.8805	2.8805		4.5177	3.9796	3.9796	3.8788	3.8788	3.2366	2.5857	3.2366	2.5857
H7	2.1509	3.6715	1.0894	2.7413	2.7413	4.5177		1.7643	1.7643	2.5429	2.5429	3.0816	3.7458	3.0816	3.7458
H8	2.1705	2.8636	1.0881	3.4578	2.7450	3.9796	1.7643		1.7661	3.7537	3.1026	3.7431	4.3060	2.5328	3.7454
H9	2.1705	2.8636	1.0881	2.7450	3.4578	3.9796	1.7643	1.7661		3.1026	3.7537	2.5328	3.7454	3.7431	4.3060
H10	2.1549	3.7322	2.7540	1.0909	2.7420	3.8788	2.5429	3.7537	3.1026		2.5279	1.7685	1.7633	3.7416	3.0936
H11	2.1549	3.7322	2.7540	2.7420	1.0909	3.8788	2.5429	3.1026	3.7537	2.5279		3.7416	3.0936	1.7685	1.7633
H12	2.1658	2.9353	2.7392	1.0870	3.4567	3.2366	3.0816	3.7431	2.5328	1.7685	3.7416		1.7626	4.3007	3.7550
H13	2.1680	2.9781	3.4578	1.0884	2.7539	2.5857	3.7458	4.3060	3.7454	1.7633	3.0936	1.7626		3.7550	2.5560
H14	2.1658	2.9353	2.7392	3.4567	1.0870	3.2366	3.0816	2.5328	3.7431	3.7416	1.7685	4.3007	3.7550		1.7626
H15	2.1680	2.9781	3.4578	2.7539	1.0884	2.5857	3.7458	3.7454	4.3060	3.0936	1.7633	3.7550	2.5560	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.727	C1	C3	H7	109.501
C1	C3	H8	111.138	C1	C3	H9	111.138
C1	C4	H10	109.870	C1	C4	H12	110.969
C1	C4	H13	111.064	C1	C5	H11	109.870
C1	C5	H14	110.969	C1	C5	H15	111.064
S2	C1	C3	105.620	S2	C1	C4	110.165
S2	C1	C5	110.165	C3	C1	C4	110.185
C3	C1	C5	110.185	C4	C1	C5	110.419
H7	C3	H8	108.239	H7	C3	H9	108.239
H8	C3	H9	108.493	H10	C4	H12	108.594
H10	C4	H13	108.017	H11	C5	H14	108.594
H11	C5	H15	108.017	H12	C4	H13	108.237
H14	C5	H15	108.237

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

using model chemistry: MP3=FULL/6-311+G(3df,2p)

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: MP3=FULL/6-311+G(3df,2p)

States and conformations

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