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	hartrees
Energy at 0K	-556.679627
Energy at 298.15K	-556.690394
HF Energy	-556.679627
Nuclear repulsion energy	244.979529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3007	25.20
2	A'	3127	2992	28.16
3	A'	3117	2982	41.52
4	A'	3053	2920	22.49
5	A'	3044	2912	33.73
6	A'	2710	2592	6.68
7	A'	1514	1449	8.70
8	A'	1500	1435	11.17
9	A'	1486	1421	0.62
10	A'	1429	1367	1.33
11	A'	1400	1339	13.99
12	A'	1265	1211	0.51
13	A'	1201	1149	48.35
14	A'	1060	1014	2.55
15	A'	949	908	0.71
16	A'	883	845	4.73
17	A'	837	801	1.49
18	A'	596	570	5.37
19	A'	388	371	1.10
20	A'	365	349	0.32
21	A'	294	282	0.33
22	A'	280	268	0.67
23	A"	3141	3005	24.96
24	A"	3136	3000	5.52
25	A"	3112	2977	0.78
26	A"	3040	2909	18.00
27	A"	1502	1437	8.93
28	A"	1481	1417	0.39
29	A"	1473	1410	0.05
30	A"	1401	1340	12.88
31	A"	1253	1199	3.69
32	A"	1050	1005	0.31
33	A"	966	924	0.01
34	A"	942	901	0.40
35	A"	397	379	0.33
36	A"	301	288	2.59
37	A"	278	266	0.07
38	A"	249	238	7.86
39	A"	208	199	9.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.350	-0.010	0.000
S2	-1.499	0.094	0.000
C3	0.831	1.440	0.000
C4	0.831	-0.731	1.256
C5	0.831	-0.731	-1.256
H6	-1.730	-1.233	0.000
H7	1.925	1.463	0.000
H8	0.481	1.974	-0.886
H9	0.481	1.974	0.886
H10	1.926	-0.754	1.278
H11	1.926	-0.754	-1.278
H12	0.478	-0.226	2.156
H13	0.475	-1.763	1.282
H14	0.478	-0.226	-2.156
H15	0.475	-1.763	-1.282

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8522	1.5275	1.5256	1.5256	2.4125	2.1557	2.1764	2.1764	2.1607	2.1607	2.1710	2.1754	2.1710	2.1754
S2	1.8522		2.6909	2.7726	2.7726	1.3463	3.6869	2.8699	2.8699	3.7524	3.7524	2.9429	2.9980	2.9429	2.9980
C3	1.5275	2.6909		2.5074	2.5074	3.7012	1.0934	1.0920	1.0920	2.7647	2.7647	2.7479	3.4682	2.7479	3.4682
C4	1.5256	2.7726	2.5074		2.5119	2.8962	2.7536	3.4673	2.7518	1.0949	2.7603	1.0909	1.0925	3.4675	2.7634
C5	1.5256	2.7726	2.5074	2.5119		2.8962	2.7536	2.7518	3.4673	2.7603	1.0949	3.4675	2.7634	1.0909	1.0925
H6	2.4125	1.3463	3.7012	2.8962	2.8962		4.5405	3.9936	3.9936	3.9018	3.9018	3.2458	2.6050	3.2458	2.6050
H7	2.1557	3.6869	1.0934	2.7536	2.7536	4.5405		1.7692	1.7692	2.5587	2.5587	3.0978	3.7617	3.0978	3.7617
H8	2.1764	2.8699	1.0920	3.4673	2.7518	3.9936	1.7692		1.7714	3.7696	3.1116	3.7543	4.3200	2.5407	3.7575
H9	2.1764	2.8699	1.0920	2.7518	3.4673	3.9936	1.7692	1.7714		3.1116	3.7696	2.5407	3.7575	3.7543	4.3200
H10	2.1607	3.7524	2.7647	1.0949	2.7603	3.9018	2.5587	3.7696	3.1116		2.5560	1.7739	1.7672	3.7644	3.1111
H11	2.1607	3.7524	2.7647	2.7603	1.0949	3.9018	2.5587	3.1116	3.7696	2.5560		3.7644	3.1111	1.7739	1.7672
H12	2.1710	2.9429	2.7479	1.0909	3.4675	3.2458	3.0978	3.7543	2.5407	1.7739	3.7644		1.7677	4.3129	3.7665
H13	2.1754	2.9980	3.4682	1.0925	2.7634	2.6050	3.7617	4.3200	3.7575	1.7672	3.1111	1.7677		3.7665	2.5649
H14	2.1710	2.9429	2.7479	3.4675	1.0909	3.2458	3.0978	2.5407	3.7543	3.7644	1.7739	4.3129	3.7665		1.7677
H15	2.1754	2.9980	3.4682	2.7634	1.0925	2.6050	3.7617	3.7575	4.3200	3.1111	1.7672	3.7665	2.5649	1.7677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.646	C1	C3	H7	109.559
C1	C3	H8	111.283	C1	C3	H9	111.283
C1	C4	H10	109.989	C1	C4	H12	111.052
C1	C4	H13	111.302	C1	C5	H11	109.989
C1	C5	H14	111.052	C1	C5	H15	111.302
S2	C1	C3	105.131	S2	C1	C4	109.955
S2	C1	C5	109.955	C3	C1	C4	110.419
C3	C1	C5	110.419	C4	C1	C5	110.816
H7	C3	H8	108.105	H7	C3	H9	108.105
H8	C3	H9	108.398	H10	C4	H12	108.492
H10	C4	H13	107.781	H11	C5	H14	108.492
H11	C5	H15	107.781	H12	C4	H13	108.116
H14	C5	H15	108.116

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

using model chemistry: mPW1PW91/6-311G**

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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Number	Element	Mulliken
1	C	-0.455
2	S	-0.031
3	C	-0.288
4	C	-0.249
5	C	-0.249
6	H	0.076
7	H	0.128
8	H	0.144
9	H	0.144
10	H	0.120
11	H	0.120
12	H	0.146
13	H	0.125
14	H	0.146
15	H	0.125

	x	y	z	Total
	1.677	-0.839	0.000	1.875
CHELPG
AIM
ESP

	x	y	z
x	10.892	0.052	0.000
y	0.052	9.337	0.000
z	0.000	0.000	8.702

<r²>	164.687
(<r²>)^1/2	12.833

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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