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	hartrees
Energy at 0K	-556.307197
Energy at 298.15K
HF Energy	-556.061238
Nuclear repulsion energy	244.490915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3176	26.08
2	A'	3160	3160	27.84
3	A'	3150	3150	41.11
4	A'	3082	3082	19.97
5	A'	3074	3074	31.05
6	A'	2737	2737	16.64
7	A'	1552	1552	6.06
8	A'	1538	1538	7.57
9	A'	1524	1524	0.27
10	A'	1464	1464	0.48
11	A'	1435	1435	7.29
12	A'	1284	1284	0.53
13	A'	1226	1226	41.15
14	A'	1082	1082	1.99
15	A'	963	963	0.86
16	A'	892	892	5.01
17	A'	842	842	1.74
18	A'	598	598	5.32
19	A'	398	398	1.08
20	A'	371	371	0.33
21	A'	305	305	0.20
22	A'	288	288	0.94
23	A"	3175	3175	25.66
24	A"	3169	3169	5.45
25	A"	3145	3145	0.86
26	A"	3070	3070	16.62
27	A"	1539	1539	6.31
28	A"	1521	1521	0.39
29	A"	1514	1514	0.00
30	A"	1435	1435	6.17
31	A"	1271	1271	3.71
32	A"	1070	1070	0.04
33	A"	987	987	0.01
34	A"	955	955	0.32
35	A"	405	405	0.55
36	A"	307	307	2.46
37	A"	288	288	0.01
38	A"	256	256	4.93
39	A"	205	205	13.39

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	-1.232	0.000
H7	1.927	1.463	0.000
H8	0.486	1.978	-0.885
H9	0.486	1.978	0.885
H10	1.929	-0.755	1.274
H11	1.929	-0.755	-1.274
H12	0.486	-0.227	2.160
H13	0.478	-1.763	1.284
H14	0.486	-0.227	-2.160
H15	0.478	-1.763	-1.284

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8564	1.5319	1.5304	1.5304	2.4101	2.1577	2.1792	2.1792	2.1627	2.1627	2.1751	2.1780	2.1751	2.1780
S2	1.8564		2.7032	2.7811	2.7811	1.3414	3.6962	2.8827	2.8827	3.7588	3.7588	2.9548	3.0027	2.9548	3.0027
C3	1.5319	2.7032		2.5134	2.5134	3.7053	1.0924	1.0912	1.0912	2.7673	2.7673	2.7533	3.4732	2.7533	3.4732
C4	1.5304	2.7811	2.5134		2.5159	2.8983	2.7550	3.4725	2.7574	1.0939	2.7582	1.0901	1.0918	3.4720	2.7663
C5	1.5304	2.7811	2.5134	2.5159		2.8983	2.7550	2.7574	3.4725	2.7582	1.0939	3.4720	2.7663	1.0901	1.0918
H6	2.4101	1.3414	3.7053	2.8983	2.8983		4.5409	3.9986	3.9986	3.9010	3.9010	3.2519	2.6065	3.2519	2.6065
H7	2.1577	3.6962	1.0924	2.7550	2.7550	4.5409		1.7683	1.7683	2.5580	2.5580	3.0979	3.7622	3.0979	3.7622
H8	2.1792	2.8827	1.0912	3.4725	2.7574	3.9986	1.7683		1.7708	3.7705	3.1151	3.7600	4.3246	2.5474	3.7623
H9	2.1792	2.8827	1.0912	2.7574	3.4725	3.9986	1.7683	1.7708		3.1151	3.7705	2.5474	3.7623	3.7600	4.3246
H10	2.1627	3.7588	2.7673	1.0939	2.7582	3.9010	2.5580	3.7705	3.1151		2.5481	1.7726	1.7664	3.7614	3.1086
H11	2.1627	3.7588	2.7673	2.7582	1.0939	3.9010	2.5580	3.1151	3.7705	2.5481		3.7614	3.1086	1.7726	1.7664
H12	2.1751	2.9548	2.7533	1.0901	3.4720	3.2519	3.0979	3.7600	2.5474	1.7726	3.7614		1.7675	4.3192	3.7703
H13	2.1780	3.0027	3.4732	1.0918	2.7663	2.6065	3.7622	4.3246	3.7623	1.7664	3.1086	1.7675		3.7703	2.5679
H14	2.1751	2.9548	2.7533	3.4720	1.0901	3.2519	3.0979	2.5474	3.7600	3.7614	1.7726	4.3192	3.7703		1.7675
H15	2.1780	3.0027	3.4732	2.7663	1.0918	2.6065	3.7622	3.7623	4.3246	3.1086	1.7664	3.7703	2.5679	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.493	C1	C3	H7	109.469
C1	C3	H8	111.249	C1	C3	H9	111.249
C1	C4	H10	109.879	C1	C4	H12	111.090
C1	C4	H13	111.224	C1	C5	H11	109.879
C1	C5	H14	111.090	C1	C5	H15	111.224
S2	C1	C3	105.443	S2	C1	C4	110.032
S2	C1	C5	110.032	C3	C1	C4	110.323
C3	C1	C5	110.323	C4	C1	C5	110.572
H7	C3	H8	108.150	H7	C3	H9	108.150
H8	C3	H9	108.472	H10	C4	H12	108.513
H10	C4	H13	107.830	H11	C5	H14	108.513
H11	C5	H15	107.830	H12	C4	H13	108.201
H14	C5	H15	108.201

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

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

States and conformations

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