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	hartrees
Energy at 0K	-556.356040
Energy at 298.15K	-556.366816
HF Energy	-556.356040
Nuclear repulsion energy	245.065910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3013	24.04
2	A'	3124	2998	26.76
3	A'	3114	2987	40.36
4	A'	3048	2924	21.27
5	A'	3040	2916	32.35
6	A'	2708	2598	6.16
7	A'	1508	1447	9.04
8	A'	1494	1433	11.49
9	A'	1479	1419	0.63
10	A'	1423	1365	1.60
11	A'	1394	1338	15.16
12	A'	1264	1213	0.37
13	A'	1198	1150	47.52
14	A'	1057	1014	2.61
15	A'	948	910	0.66
16	A'	882	846	4.79
17	A'	840	806	1.38
18	A'	599	575	5.16
19	A'	387	372	1.12
20	A'	365	350	0.30
21	A'	295	283	0.30
22	A'	281	270	0.71
23	A"	3139	3011	22.96
24	A"	3133	3006	5.62
25	A"	3109	2983	0.65
26	A"	3036	2913	17.12
27	A"	1496	1435	9.08
28	A"	1475	1415	0.40
29	A"	1467	1407	0.05
30	A"	1395	1338	14.18
31	A"	1252	1201	3.37
32	A"	1047	1005	0.35
33	A"	962	923	0.01
34	A"	941	903	0.44
35	A"	396	380	0.34
36	A"	302	290	2.93
37	A"	279	267	0.07
38	A"	251	241	8.66
39	A"	211	202	8.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.350	-0.010	0.000
S2	-1.497	0.094	0.000
C3	0.831	1.439	0.000
C4	0.831	-0.730	1.255
C5	0.831	-0.730	-1.255
H6	-1.727	-1.234	0.000
H7	1.925	1.461	0.000
H8	0.479	1.973	-0.887
H9	0.479	1.973	0.887
H10	1.926	-0.754	1.277
H11	1.926	-0.754	-1.277
H12	0.477	-0.225	2.157
H13	0.473	-1.764	1.282
H14	0.477	-0.225	-2.157
H15	0.473	-1.764	-1.282

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8499	1.5269	1.5250	1.5250	2.4104	2.1558	2.1768	2.1768	2.1609	2.1609	2.1713	2.1756	2.1713	2.1756
S2	1.8499		2.6885	2.7703	2.7703	1.3477	3.6854	2.8682	2.8682	3.7512	3.7512	2.9413	2.9965	2.9413	2.9965
C3	1.5269	2.6885		2.5062	2.5062	3.6994	1.0947	1.0934	1.0934	2.7638	2.7638	2.7472	3.4682	2.7472	3.4682
C4	1.5250	2.7703	2.5062		2.5106	2.8934	2.7525	3.4673	2.7511	1.0963	2.7591	1.0923	1.0939	3.4674	2.7626
C5	1.5250	2.7703	2.5062	2.5106		2.8934	2.7525	2.7511	3.4673	2.7591	1.0963	3.4674	2.7626	1.0923	1.0939
H6	2.4104	1.3477	3.6994	2.8934	2.8934		4.5390	3.9928	3.9928	3.9000	3.9000	3.2445	2.6013	3.2445	2.6013
H7	2.1558	3.6854	1.0947	2.7525	2.7525	4.5390		1.7716	1.7716	2.5566	2.5566	3.0975	3.7618	3.0975	3.7618
H8	2.1768	2.8682	1.0934	3.4673	2.7511	3.9928	1.7716		1.7739	3.7699	3.1117	3.7549	4.3209	2.5391	3.7581
H9	2.1768	2.8682	1.0934	2.7511	3.4673	3.9928	1.7716	1.7739		3.1117	3.7699	2.5391	3.7581	3.7549	4.3209
H10	2.1609	3.7512	2.7638	1.0963	2.7591	3.9000	2.5566	3.7699	3.1117		2.5535	1.7764	1.7696	3.7644	3.1108
H11	2.1609	3.7512	2.7638	2.7591	1.0963	3.9000	2.5566	3.1117	3.7699	2.5535		3.7644	3.1108	1.7764	1.7696
H12	2.1713	2.9413	2.7472	1.0923	3.4674	3.2445	3.0975	3.7549	2.5391	1.7764	3.7644		1.7701	4.3138	3.7671
H13	2.1756	2.9965	3.4682	1.0939	2.7626	2.6013	3.7618	4.3209	3.7581	1.7696	3.1108	1.7701		3.7671	2.5633
H14	2.1713	2.9413	2.7472	3.4674	1.0923	3.2445	3.0975	2.5391	3.7549	3.7644	1.7764	4.3138	3.7671		1.7701
H15	2.1756	2.9965	3.4682	2.7626	1.0939	2.6013	3.7618	3.7581	4.3209	3.1108	1.7696	3.7671	2.5633	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.587	C1	C3	H7	109.534
C1	C3	H8	111.272	C1	C3	H9	111.272
C1	C4	H10	109.969	C1	C4	H12	111.038
C1	C4	H13	111.286	C1	C5	H11	109.969
C1	C5	H14	111.038	C1	C5	H15	111.286
S2	C1	C3	105.130	S2	C1	C4	109.973
S2	C1	C5	109.973	C3	C1	C4	110.410
C3	C1	C5	110.410	C4	C1	C5	110.802
H7	C3	H8	108.121	H7	C3	H9	108.121
H8	C3	H9	108.414	H10	C4	H12	108.516
H10	C4	H13	107.796	H11	C5	H14	108.516
H11	C5	H15	107.796	H12	C4	H13	108.129
H14	C5	H15	108.129

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

using model chemistry: PBE1PBE/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	-0.459
2	S	-0.030
3	C	-0.293
4	C	-0.253
5	C	-0.253
6	H	0.077
7	H	0.130
8	H	0.145
9	H	0.145
10	H	0.122
11	H	0.122
12	H	0.148
13	H	0.126
14	H	0.148
15	H	0.126

	x	y	z	Total
	1.679	-0.844	0.000	1.879
CHELPG
AIM
ESP

	x	y	z
x	10.937	0.050	0.000
y	0.050	9.387	0.000
z	0.000	0.000	8.747

<r²>	164.624
(<r²>)^1/2	12.831

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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