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	hartrees
Energy at 0K	-556.580463
Energy at 298.15K
HF Energy	-556.580463
Nuclear repulsion energy	245.087694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3142	21.82
2	A'	3127	3127	27.04
3	A'	3120	3120	30.59
4	A'	3054	3054	21.30
5	A'	3047	3047	28.12
6	A'	2707	2707	11.59
7	A'	1536	1536	9.93
8	A'	1521	1521	13.04
9	A'	1505	1505	0.55
10	A'	1449	1449	1.36
11	A'	1417	1417	14.83
12	A'	1276	1276	0.16
13	A'	1215	1215	47.41
14	A'	1070	1070	2.65
15	A'	959	959	0.81
16	A'	877	877	5.71
17	A'	850	850	2.05
18	A'	611	611	5.63
19	A'	397	397	1.26
20	A'	376	376	0.14
21	A'	300	300	0.51
22	A'	283	283	0.72
23	A"	3141	3141	21.34
24	A"	3137	3137	2.17
25	A"	3115	3115	0.72
26	A"	3044	3044	15.48
27	A"	1523	1523	10.31
28	A"	1499	1499	0.33
29	A"	1493	1493	0.15
30	A"	1419	1419	13.75
31	A"	1264	1264	2.51
32	A"	1061	1061	0.40
33	A"	975	975	0.00
34	A"	953	953	0.42
35	A"	405	405	0.10
36	A"	305	305	0.26
37	A"	286	286	0.00
38	A"	227	227	0.12
39	A"	240i	240i	21.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	-0.009	0.000
S2	-1.498	0.091	0.000
C3	0.831	1.440	0.000
C4	0.831	-0.729	1.255
C5	0.831	-0.729	-1.255
H6	-1.713	-1.238	0.000
H7	1.925	1.459	0.000
H8	0.483	1.975	-0.886
H9	0.483	1.975	0.886
H10	1.926	-0.753	1.272
H11	1.926	-0.753	-1.272
H12	0.482	-0.223	2.157
H13	0.474	-1.761	1.284
H14	0.482	-0.223	-2.157
H15	0.474	-1.761	-1.284

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8459	1.5287	1.5270	1.5270	2.3975	2.1566	2.1772	2.1772	2.1617	2.1617	2.1719	2.1764	2.1719	2.1764
S2	1.8459		2.6924	2.7708	2.7708	1.3467	3.6864	2.8740	2.8740	3.7493	3.7493	2.9450	2.9949	2.9450	2.9949
C3	1.5287	2.6924		2.5065	2.5065	3.6949	1.0934	1.0922	1.0922	2.7619	2.7619	2.7463	3.4680	2.7463	3.4680
C4	1.5270	2.7708	2.5065		2.5109	2.8831	2.7495	3.4671	2.7515	1.0947	2.7547	1.0911	1.0928	3.4673	2.7646
C5	1.5270	2.7708	2.5065	2.5109		2.8831	2.7495	2.7515	3.4671	2.7547	1.0947	3.4673	2.7646	1.0911	1.0928
H6	2.3975	1.3467	3.6949	2.8831	2.8831		4.5291	3.9918	3.9918	3.8857	3.8857	3.2407	2.5897	3.2407	2.5897
H7	2.1566	3.6864	1.0934	2.7495	2.7495	4.5291		1.7694	1.7694	2.5522	2.5522	3.0927	3.7584	3.0927	3.7584
H8	2.1772	2.8740	1.0922	3.4671	2.7515	3.9918	1.7694		1.7722	3.7664	3.1106	3.7541	4.3210	2.5394	3.7576
H9	2.1772	2.8740	1.0922	2.7515	3.4671	3.9918	1.7694	1.7722		3.1106	3.7664	2.5394	3.7576	3.7541	4.3210
H10	2.1617	3.7493	2.7619	1.0947	2.7547	3.8857	2.5522	3.7664	3.1106		2.5449	1.7742	1.7677	3.7584	3.1082
H11	2.1617	3.7493	2.7619	2.7547	1.0947	3.8857	2.5522	3.1106	3.7664	2.5449		3.7584	3.1082	1.7742	1.7677
H12	2.1719	2.9450	2.7463	1.0911	3.4673	3.2407	3.0927	3.7541	2.5394	1.7742	3.7584		1.7683	4.3138	3.7691
H13	2.1764	2.9949	3.4680	1.0928	2.7646	2.5897	3.7584	4.3210	3.7576	1.7677	3.1082	1.7683		3.7691	2.5683
H14	2.1719	2.9450	2.7463	3.4673	1.0911	3.2407	3.0927	2.5394	3.7541	3.7584	1.7742	4.3138	3.7691		1.7683
H15	2.1764	2.9949	3.4680	2.7646	1.0928	2.5897	3.7584	3.7576	4.3210	3.1082	1.7677	3.7691	2.5683	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.087	C1	C3	H7	109.551
C1	C3	H8	111.255	C1	C3	H9	111.255
C1	C4	H10	109.984	C1	C4	H12	111.012
C1	C4	H13	111.268	C1	C5	H11	109.984
C1	C5	H14	111.012	C1	C5	H15	111.268
S2	C1	C3	105.463	S2	C1	C4	110.106
S2	C1	C5	110.106	C3	C1	C4	110.221
C3	C1	C5	110.221	C4	C1	C5	110.604
H7	C3	H8	108.113	H7	C3	H9	108.113
H8	C3	H9	108.447	H10	C4	H12	108.520
H10	C4	H13	107.818	H11	C5	H14	108.520
H11	C5	H15	107.818	H12	C4	H13	108.132
H14	C5	H15	108.132

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

using model chemistry: M06-2X/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	-0.305
2	S	-0.088
3	C	-0.654
4	C	-0.614
5	C	-0.614
6	H	0.139
7	H	0.233
8	H	0.247
9	H	0.247
10	H	0.225
11	H	0.225
12	H	0.251
13	H	0.228
14	H	0.251
15	H	0.228

	x	y	z	Total
	1.656	-0.869	0.000	1.870
CHELPG
AIM
ESP

	x	y	z
x	10.809	0.036	0.000
y	0.036	9.138	0.000
z	0.000	0.000	8.496

<r²>	164.928
(<r²>)^1/2	12.842

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

using model chemistry: M06-2X/6-311G*

States and conformations

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