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	hartrees
Energy at 0K	-556.649531
Energy at 298.15K	-556.660285
HF Energy	-556.649531
Nuclear repulsion energy	244.493031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3023	24.64
2	A'	3136	3005	29.66
3	A'	3127	2996	37.58
4	A'	3055	2928	25.07
5	A'	3047	2920	34.80
6	A'	2704	2591	4.88
7	A'	1496	1433	7.01
8	A'	1480	1418	9.85
9	A'	1465	1404	0.09
10	A'	1414	1355	1.45
11	A'	1385	1328	13.13
12	A'	1263	1210	0.57
13	A'	1189	1140	44.51
14	A'	1051	1007	1.47
15	A'	945	906	0.37
16	A'	871	835	2.47
17	A'	838	803	1.45
18	A'	597	572	4.97
19	A'	394	378	0.83
20	A'	368	352	0.38
21	A'	295	283	0.39
22	A'	280	268	0.47
23	A"	3153	3021	22.23
24	A"	3147	3016	6.62
25	A"	3122	2992	0.84
26	A"	3043	2916	18.67
27	A"	1482	1420	8.43
28	A"	1461	1400	0.10
29	A"	1452	1392	0.00
30	A"	1386	1328	14.78
31	A"	1251	1199	2.48
32	A"	1042	999	0.30
33	A"	957	917	0.01
34	A"	939	900	0.16
35	A"	401	384	0.31
36	A"	300	288	1.64
37	A"	277	265	0.15
38	A"	242	232	6.92
39	A"	199	191	7.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.355	-0.010	0.000
S2	-1.501	0.094	0.000
C3	0.832	1.442	0.000
C4	0.832	-0.732	1.257
C5	0.832	-0.732	-1.257
H6	-1.739	-1.239	0.000
H7	1.930	1.468	0.000
H8	0.479	1.977	-0.890
H9	0.479	1.977	0.890
H10	1.931	-0.758	1.281
H11	1.931	-0.758	-1.281
H12	0.477	-0.225	2.161
H13	0.471	-1.767	1.282
H14	0.477	-0.225	-2.161
H15	0.471	-1.767	-1.282

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8584	1.5282	1.5261	1.5261	2.4281	2.1598	2.1807	2.1807	2.1645	2.1645	2.1753	2.1784	2.1753	2.1784
S2	1.8584		2.6944	2.7757	2.7757	1.3540	3.6957	2.8736	2.8736	3.7610	3.7610	2.9469	2.9995	2.9469	2.9995
C3	1.5282	2.6944		2.5107	2.5107	3.7147	1.0982	1.0968	1.0968	2.7723	2.7723	2.7523	3.4745	2.7523	3.4745
C4	1.5261	2.7757	2.5107		2.5141	2.9070	2.7608	3.4743	2.7564	1.0998	2.7657	1.0956	1.0971	3.4738	2.7656
C5	1.5261	2.7757	2.5107	2.5141		2.9070	2.7608	2.7564	3.4743	2.7657	1.0998	3.4738	2.7656	1.0956	1.0971
H6	2.4281	1.3540	3.7147	2.9070	2.9070		4.5596	4.0069	4.0069	3.9174	3.9174	3.2574	2.6096	3.2574	2.6096
H7	2.1598	3.6957	1.0982	2.7608	2.7608	4.5596		1.7768	1.7768	2.5675	2.5675	3.1061	3.7731	3.1061	3.7731
H8	2.1807	2.8736	1.0968	3.4743	2.7564	4.0069	1.7768		1.7792	3.7815	3.1212	3.7626	4.3287	2.5430	3.7652
H9	2.1807	2.8736	1.0968	2.7564	3.4743	4.0069	1.7768	1.7792		3.1212	3.7815	2.5430	3.7652	3.7626	4.3287
H10	2.1645	3.7610	2.7723	1.0998	2.7657	3.9174	2.5675	3.7815	3.1212		2.5615	1.7817	1.7752	3.7744	3.1173
H11	2.1645	3.7610	2.7723	2.7657	1.0998	3.9174	2.5675	3.1212	3.7815	2.5615		3.7744	3.1173	1.7817	1.7752
H12	2.1753	2.9469	2.7523	1.0956	3.4738	3.2574	3.1061	3.7626	2.5430	1.7817	3.7744		1.7755	4.3225	3.7727
H13	2.1784	2.9995	3.4745	1.0971	2.7656	2.6096	3.7731	4.3287	3.7652	1.7752	3.1173	1.7755		3.7727	2.5635
H14	2.1753	2.9469	2.7523	3.4738	1.0956	3.2574	3.1061	2.5430	3.7626	3.7744	1.7817	4.3225	3.7727		1.7755
H15	2.1784	2.9995	3.4745	2.7656	1.0971	2.6096	3.7731	3.7652	4.3287	3.1173	1.7752	3.7727	2.5635	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.945	C1	C3	H7	109.556
C1	C3	H8	111.291	C1	C3	H9	111.291
C1	C4	H10	109.974	C1	C4	H12	111.079
C1	C4	H13	111.232	C1	C5	H11	109.974
C1	C5	H14	111.079	C1	C5	H15	111.232
S2	C1	C3	105.005	S2	C1	C4	109.803
S2	C1	C5	109.803	C3	C1	C4	110.577
C3	C1	C5	110.577	C4	C1	C5	110.915
H7	C3	H8	108.095	H7	C3	H9	108.095
H8	C3	H9	108.404	H10	C4	H12	108.499
H10	C4	H13	107.810	H11	C5	H14	108.499
H11	C5	H15	107.810	H12	C4	H13	108.140
H14	C5	H15	108.140

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-2.196
2	S	0.031
3	C	0.962
4	C	1.057
5	C	1.057
6	H	0.106
7	H	-0.085
8	H	-0.127
9	H	-0.127
10	H	-0.064
11	H	-0.064
12	H	-0.099
13	H	-0.177
14	H	-0.099
15	H	-0.177

	x	y	z	Total
	1.641	-0.715	0.000	1.790
CHELPG
AIM
ESP

	x	y	z
x	11.948	0.088	0.000
y	0.088	10.449	0.000
z	0.000	0.000	10.420

<r²>	165.200
(<r²>)^1/2	12.853

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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