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	hartrees
Energy at 0K	-554.647058
Energy at 298.15K	-554.657622
HF Energy	-554.647058
Nuclear repulsion energy	243.171209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	3030	14.82
2	A'	3073	3010	16.31
3	A'	3059	2996	34.82
4	A'	2982	2921	17.22
5	A'	2971	2911	28.71
6	A'	2435	2386	42.40
7	A'	1487	1457	17.21
8	A'	1473	1443	15.61
9	A'	1458	1429	2.07
10	A'	1405	1376	6.27
11	A'	1379	1351	38.70
12	A'	1273	1247	1.35
13	A'	1181	1157	57.87
14	A'	1040	1019	1.97
15	A'	948	928	1.01
16	A'	847	830	1.28
17	A'	798	781	6.96
18	A'	562	551	9.19
19	A'	380	373	1.67
20	A'	360	353	1.16
21	A'	289	283	0.43
22	A'	272	266	1.82
23	A"	3091	3029	18.78
24	A"	3088	3025	0.34
25	A"	3054	2992	0.30
26	A"	2968	2908	13.42
27	A"	1476	1446	12.00
28	A"	1455	1425	1.80
29	A"	1444	1415	0.01
30	A"	1379	1351	34.27
31	A"	1268	1242	7.30
32	A"	1037	1016	0.30
33	A"	957	937	0.05
34	A"	941	922	1.41
35	A"	390	382	0.71
36	A"	293	287	4.00
37	A"	276	271	0.04
38	A"	236	232	1.65
39	A"	180	177	23.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.384	-0.007	0.000
S2	-1.525	0.093	0.000
C3	0.840	1.439	0.000
C4	0.840	-0.727	1.251
C5	0.840	-0.727	-1.251
H6	-1.727	-1.286	0.000
H7	1.946	1.472	0.000
H8	0.478	1.972	-0.897
H9	0.478	1.972	0.897
H10	1.947	-0.749	1.286
H11	1.947	-0.749	-1.286
H12	0.470	-0.219	2.158
H13	0.481	-1.773	1.267
H14	0.470	-0.219	-2.158
H15	0.481	-1.773	-1.267

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9113	1.5160	1.5139	1.5139	2.4678	2.1514	2.1744	2.1744	2.1557	2.1557	2.1697	2.1755	2.1697	2.1755
S2	1.9113		2.7208	2.7984	2.7984	1.3937	3.7347	2.8886	2.8886	3.7970	3.7970	2.9552	3.0187	2.9552	3.0187
C3	1.5160	2.7208		2.5012	2.5012	3.7431	1.1063	1.1040	1.1040	2.7686	2.7686	2.7460	3.4708	2.7460	3.4708
C4	1.5139	2.7984	2.5012		2.5022	2.9097	2.7615	3.4680	2.7459	1.1078	2.7678	1.1030	1.1053	3.4661	2.7503
C5	1.5139	2.7984	2.5012	2.5022		2.9097	2.7615	2.7459	3.4680	2.7678	1.1078	3.4661	2.7503	1.1030	1.1053
H6	2.4678	1.3937	3.7431	2.9097	2.9097		4.5930	4.0343	4.0343	3.9292	3.9292	3.2588	2.5923	3.2588	2.5923
H7	2.1514	3.7347	1.1063	2.7615	2.7615	4.5930		1.7909	1.7909	2.5668	2.5668	3.1135	3.7790	3.1135	3.7790
H8	2.1744	2.8886	1.1040	3.4680	2.7459	4.0343	1.7909		1.7931	3.7845	3.1164	3.7586	4.3245	2.5278	3.7625
H9	2.1744	2.8886	1.1040	2.7459	3.4680	4.0343	1.7909	1.7931		3.1164	3.7845	2.5278	3.7625	3.7586	4.3245
H10	2.1557	3.7970	2.7686	1.1078	2.7678	3.9292	2.5668	3.7845	3.1164		2.5711	1.7951	1.7877	3.7838	3.1166
H11	2.1557	3.7970	2.7686	2.7678	1.1078	3.9292	2.5668	3.1164	3.7845	2.5711		3.7838	3.1166	1.7951	1.7877
H12	2.1697	2.9552	2.7460	1.1030	3.4661	3.2588	3.1135	3.7586	2.5278	1.7951	3.7838		1.7904	4.3152	3.7608
H13	2.1755	3.0187	3.4708	1.1053	2.7503	2.5923	3.7790	4.3245	3.7625	1.7877	3.1166	1.7904		3.7608	2.5348
H14	2.1697	2.9552	2.7460	3.4661	1.1030	3.2588	3.1135	2.5278	3.7586	3.7838	1.7951	4.3152	3.7608		1.7904
H15	2.1755	3.0187	3.4708	2.7503	1.1053	2.5923	3.7790	3.7625	4.3245	3.1166	1.7877	3.7608	2.5348	1.7904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.326	C1	C3	H7	109.260
C1	C3	H8	111.207	C1	C3	H9	111.207
C1	C4	H10	109.653	C1	C4	H12	111.044
C1	C4	H13	111.365	C1	C5	H11	109.653
C1	C5	H14	111.044	C1	C5	H15	111.365
S2	C1	C3	104.504	S2	C1	C4	109.019
S2	C1	C5	109.019	C3	C1	C4	111.281
C3	C1	C5	111.281	C4	C1	C5	111.463
H7	C3	H8	108.235	H7	C3	H9	108.235
H8	C3	H9	108.601	H10	C4	H12	108.582
H10	C4	H13	107.754	H11	C5	H14	108.582
H11	C5	H15	107.754	H12	C4	H13	108.342
H14	C5	H15	108.342

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

using model chemistry: LSDA/6-31G

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	-0.230
2	S	-0.008
3	C	-0.473
4	C	-0.457
5	C	-0.457
6	H	0.062
7	H	0.169
8	H	0.183
9	H	0.183
10	H	0.165
11	H	0.165
12	H	0.186
13	H	0.162
14	H	0.186
15	H	0.162

	x	y	z	Total
	1.953	-1.059	0.000	2.222
CHELPG
AIM
ESP

	x	y	z
x	10.353	0.175	0.000
y	0.175	8.736	0.000
z	0.000	0.000	7.755

<r²>	166.455
(<r²>)^1/2	12.902

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

using model chemistry: LSDA/6-31G

States and conformations

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