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	hartrees
Energy at 0K	-556.307198
Energy at 298.15K	-556.318029
HF Energy	-556.061240
Nuclear repulsion energy	244.489454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3176	26.03
2	A'	3160	3160	27.83
3	A'	3150	3150	41.37
4	A'	3082	3082	19.88
5	A'	3074	3074	30.97
6	A'	2738	2738	16.62
7	A'	1551	1551	6.06
8	A'	1537	1537	7.48
9	A'	1524	1524	0.35
10	A'	1464	1464	0.47
11	A'	1434	1434	7.31
12	A'	1285	1285	0.51
13	A'	1226	1226	41.16
14	A'	1081	1081	2.02
15	A'	962	962	0.88
16	A'	895	895	4.99
17	A'	842	842	1.74
18	A'	598	598	5.31
19	A'	397	397	1.11
20	A'	371	371	0.33
21	A'	303	303	0.24
22	A'	287	287	0.87
23	A"	3175	3175	26.08
24	A"	3170	3170	5.21
25	A"	3144	3144	0.72
26	A"	3070	3070	16.58
27	A"	1539	1539	6.31
28	A"	1520	1520	0.38
29	A"	1513	1513	0.00
30	A"	1435	1435	6.20
31	A"	1271	1271	3.69
32	A"	1070	1070	0.04
33	A"	987	987	0.01
34	A"	954	954	0.32
35	A"	405	405	0.55
36	A"	307	307	2.70
37	A"	287	287	0.00
38	A"	255	255	5.58
39	A"	205	205	12.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.349	-0.008	0.000
S2	-1.505	0.091	0.000
C3	0.835	1.445	0.000
C4	0.835	-0.731	1.258
C5	0.835	-0.731	-1.258
H6	-1.728	-1.231	0.000
H7	1.927	1.463	0.000
H8	0.486	1.978	-0.885
H9	0.486	1.978	0.885
H10	1.928	-0.756	1.274
H11	1.928	-0.756	-1.274
H12	0.487	-0.227	2.159
H13	0.477	-1.763	1.284
H14	0.487	-0.227	-2.159
H15	0.477	-1.763	-1.284

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8565	1.5319	1.5303	1.5303	2.4105	2.1578	2.1792	2.1792	2.1628	2.1628	2.1748	2.1781	2.1748	2.1781
S2	1.8565		2.7030	2.7811	2.7811	1.3415	3.6962	2.8824	2.8824	3.7589	3.7589	2.9548	3.0025	2.9548	3.0025
C3	1.5319	2.7030		2.5134	2.5134	3.7055	1.0925	1.0912	1.0912	2.7679	2.7679	2.7528	3.4732	2.7528	3.4732
C4	1.5303	2.7811	2.5134		2.5160	2.8986	2.7553	3.4726	2.7574	1.0939	2.7582	1.0901	1.0919	3.4720	2.7668
C5	1.5303	2.7811	2.5134	2.5160		2.8986	2.7553	2.7574	3.4726	2.7582	1.0939	3.4720	2.7668	1.0901	1.0919
H6	2.4105	1.3415	3.7055	2.8986	2.8986		4.5413	3.9986	3.9986	3.9013	3.9013	3.2523	2.6066	3.2523	2.6066
H7	2.1578	3.6962	1.0925	2.7553	2.7553	4.5413		1.7683	1.7683	2.5590	2.5590	3.0976	3.7628	3.0976	3.7628
H8	2.1792	2.8824	1.0912	3.4726	2.7574	3.9986	1.7683		1.7707	3.7711	3.1159	3.7595	4.3247	2.5468	3.7622
H9	2.1792	2.8824	1.0912	2.7574	3.4726	3.9986	1.7683	1.7707		3.1159	3.7711	2.5468	3.7622	3.7595	4.3247
H10	2.1628	3.7589	2.7679	1.0939	2.7582	3.9013	2.5590	3.7711	3.1159		2.5482	1.7727	1.7663	3.7613	3.1090
H11	2.1628	3.7589	2.7679	2.7582	1.0939	3.9013	2.5590	3.1159	3.7711	2.5482		3.7613	3.1090	1.7727	1.7663
H12	2.1748	2.9548	2.7528	1.0901	3.4720	3.2523	3.0976	3.7595	2.5468	1.7727	3.7613		1.7675	4.3188	3.7707
H13	2.1781	3.0025	3.4732	1.0919	2.7668	2.6066	3.7628	4.3247	3.7622	1.7663	3.1090	1.7675		3.7707	2.5688
H14	2.1748	2.9548	2.7528	3.4720	1.0901	3.2523	3.0976	2.5468	3.7595	3.7613	1.7727	4.3188	3.7707		1.7675
H15	2.1781	3.0025	3.4732	2.7668	1.0919	2.6066	3.7628	3.7622	4.3247	3.1090	1.7663	3.7707	2.5688	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.505	C1	C3	H7	109.479
C1	C3	H8	111.251	C1	C3	H9	111.251
C1	C4	H10	109.891	C1	C4	H12	111.074
C1	C4	H13	111.228	C1	C5	H11	109.891
C1	C5	H14	111.074	C1	C5	H15	111.228
S2	C1	C3	105.427	S2	C1	C4	110.029
S2	C1	C5	110.029	C3	C1	C4	110.327
C3	C1	C5	110.327	C4	C1	C5	110.584
H7	C3	H8	108.148	H7	C3	H9	108.148
H8	C3	H9	108.462	H10	C4	H12	108.521
H10	C4	H13	107.821	H11	C5	H14	108.521
H11	C5	H15	107.821	H12	C4	H13	108.200
H14	C5	H15	108.200

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

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-31G**

States and conformations

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