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	hartrees
Energy at 0K	-556.687666
Energy at 298.15K	-556.698422
HF Energy	-556.687666
Nuclear repulsion energy	245.064452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3001	23.29
2	A'	3129	2986	25.68
3	A'	3119	2975	39.22
4	A'	3056	2915	21.99
5	A'	3047	2907	32.95
6	A'	2702	2578	7.35
7	A'	1516	1447	8.82
8	A'	1502	1433	10.50
9	A'	1488	1419	0.55
10	A'	1434	1368	1.70
11	A'	1404	1339	13.66
12	A'	1268	1210	0.90
13	A'	1205	1150	45.36
14	A'	1062	1013	2.12
15	A'	950	907	0.54
16	A'	880	839	4.01
17	A'	837	799	1.53
18	A'	597	570	4.78
19	A'	389	371	1.24
20	A'	365	348	0.32
21	A'	293	280	0.42
22	A'	279	266	0.63
23	A"	3144	2999	23.89
24	A"	3139	2994	4.87
25	A"	3114	2971	0.88
26	A"	3043	2903	17.20
27	A"	1504	1435	9.21
28	A"	1483	1415	0.22
29	A"	1475	1407	0.02
30	A"	1404	1340	13.83
31	A"	1256	1198	4.26
32	A"	1053	1005	0.25
33	A"	970	925	0.01
34	A"	943	900	0.16
35	A"	397	379	0.52
36	A"	299	286	2.46
37	A"	277	264	0.00
38	A"	247	236	7.57
39	A"	203	194	9.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.353	-0.010	0.000
S2	-1.500	0.095	0.000
C3	0.832	1.438	0.000
C4	0.832	-0.730	1.254
C5	0.832	-0.730	-1.254
H6	-1.733	-1.234	0.000
H7	1.924	1.461	0.000
H8	0.481	1.971	-0.885
H9	0.481	1.971	0.885
H10	1.925	-0.756	1.276
H11	1.925	-0.756	-1.276
H12	0.480	-0.226	2.154
H13	0.474	-1.761	1.281
H14	0.480	-0.226	-2.154
H15	0.474	-1.761	-1.281

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8559	1.5252	1.5231	1.5231	2.4175	2.1531	2.1738	2.1738	2.1582	2.1582	2.1683	2.1721	2.1683	2.1721
S2	1.8559		2.6912	2.7734	2.7734	1.3483	3.6870	2.8688	2.8688	3.7533	3.7533	2.9431	2.9966	2.9431	2.9966
C3	1.5252	2.6912		2.5042	2.5042	3.7029	1.0923	1.0910	1.0910	2.7631	2.7631	2.7441	3.4637	2.7441	3.4637
C4	1.5231	2.7734	2.5042		2.5078	2.8988	2.7510	3.4630	2.7486	1.0940	2.7564	1.0899	1.0914	3.4627	2.7593
C5	1.5231	2.7734	2.5042	2.5078		2.8988	2.7510	2.7486	3.4630	2.7564	1.0940	3.4627	2.7593	1.0899	1.0914
H6	2.4175	1.3483	3.7029	2.8988	2.8988		4.5425	3.9941	3.9941	3.9036	3.9036	3.2479	2.6051	3.2479	2.6051
H7	2.1531	3.6870	1.0923	2.7510	2.7510	4.5425		1.7674	1.7674	2.5583	2.5583	3.0939	3.7584	3.0939	3.7584
H8	2.1738	2.8688	1.0910	3.4630	2.7486	3.9941	1.7674		1.7696	3.7670	3.1102	3.7496	4.3144	2.5371	3.7527
H9	2.1738	2.8688	1.0910	2.7486	3.4630	3.9941	1.7674	1.7696		3.1102	3.7670	2.5371	3.7527	3.7496	4.3144
H10	2.1582	3.7533	2.7631	1.0940	2.7564	3.9036	2.5583	3.7670	3.1102		2.5524	1.7722	1.7655	3.7597	3.1071
H11	2.1582	3.7533	2.7631	2.7564	1.0940	3.9036	2.5583	3.1102	3.7670	2.5524		3.7597	3.1071	1.7722	1.7655
H12	2.1683	2.9431	2.7441	1.0899	3.4627	3.2479	3.0939	3.7496	2.5371	1.7722	3.7597		1.7659	4.3075	3.7616
H13	2.1721	2.9966	3.4637	1.0914	2.7593	2.6051	3.7584	4.3144	3.7527	1.7655	3.1071	1.7659		3.7616	2.5610
H14	2.1683	2.9431	2.7441	3.4627	1.0899	3.2479	3.0939	2.5371	3.7496	3.7597	1.7722	4.3075	3.7616		1.7659
H15	2.1721	2.9966	3.4637	2.7593	1.0914	2.6051	3.7584	3.7527	4.3144	3.1071	1.7655	3.7616	2.5610	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.679	C1	C3	H7	109.573
C1	C3	H8	111.295	C1	C3	H9	111.295
C1	C4	H10	110.022	C1	C4	H12	111.066
C1	C4	H13	111.286	C1	C5	H11	110.022
C1	C5	H14	111.066	C1	C5	H15	111.286
S2	C1	C3	105.070	S2	C1	C4	109.933
S2	C1	C5	109.933	C3	C1	C4	110.468
C3	C1	C5	110.468	C4	C1	C5	110.820
H7	C3	H8	108.093	H7	C3	H9	108.093
H8	C3	H9	108.380	H10	C4	H12	108.480
H10	C4	H13	107.778	H11	C5	H14	108.480
H11	C5	H15	107.778	H12	C4	H13	108.098
H14	C5	H15	108.098

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

using model chemistry: mPW1PW91/TZVP

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	-0.082
2	S	-0.135
3	C	-0.375
4	C	-0.334
5	C	-0.334
6	H	0.089
7	H	0.123
8	H	0.143
9	H	0.143
10	H	0.113
11	H	0.113
12	H	0.144
13	H	0.124
14	H	0.144
15	H	0.124

	x	y	z	Total
	1.573	-0.801	0.000	1.765
CHELPG
AIM
ESP

	x	y	z
x	11.077	0.087	0.000
y	0.087	9.564	0.000
z	0.000	0.000	8.946

<r²>	164.483
(<r²>)^1/2	12.825

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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