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	hartrees
Energy at 0K	-556.297950
Energy at 298.15K	-556.308520
HF Energy	-556.297950
Nuclear repulsion energy	243.200897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3056	3021	23.10
2	A'	3040	3005	24.42
3	A'	3029	2994	39.39
4	A'	2969	2935	22.92
5	A'	2959	2925	37.04
6	A'	2592	2562	9.25
7	A'	1466	1449	8.46
8	A'	1449	1433	10.51
9	A'	1437	1421	0.28
10	A'	1381	1365	1.60
11	A'	1351	1336	13.54
12	A'	1216	1202	1.72
13	A'	1154	1141	43.79
14	A'	1025	1013	1.71
15	A'	918	907	0.32
16	A'	838	829	3.22
17	A'	801	792	1.68
18	A'	566	560	5.03
19	A'	382	378	1.11
20	A'	352	348	0.45
21	A'	288	284	0.20
22	A'	274	270	0.86
23	A"	3055	3020	22.82
24	A"	3050	3015	5.72
25	A"	3024	2990	1.44
26	A"	2954	2920	18.23
27	A"	1452	1435	9.18
28	A"	1433	1416	0.20
29	A"	1423	1407	0.00
30	A"	1351	1335	13.28
31	A"	1206	1192	5.40
32	A"	1015	1003	0.20
33	A"	937	926	0.01
34	A"	908	897	0.04
35	A"	387	383	0.49
36	A"	290	287	1.79
37	A"	271	268	0.07
38	A"	243	240	4.22
39	A"	196	194	11.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.360	-0.011	0.000
S2	-1.514	0.097	0.000
C3	0.838	1.446	0.000
C4	0.838	-0.736	1.262
C5	0.838	-0.736	-1.262
H6	-1.736	-1.246	0.000
H7	1.939	1.471	0.000
H8	0.485	1.983	-0.892
H9	0.485	1.983	0.892
H10	1.941	-0.760	1.288
H11	1.941	-0.760	-1.288
H12	0.481	-0.229	2.169
H13	0.479	-1.775	1.287
H14	0.481	-0.229	-2.169
H15	0.479	-1.775	-1.287

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8765	1.5340	1.5319	1.5319	2.4325	2.1664	2.1886	2.1886	2.1724	2.1724	2.1835	2.1866	2.1835	2.1866
S2	1.8765		2.7113	2.7962	2.7962	1.3615	3.7163	2.8891	2.8891	3.7852	3.7852	2.9646	3.0220	2.9646	3.0220
C3	1.5340	2.7113		2.5204	2.5204	3.7249	1.1012	1.0997	1.0997	2.7823	2.7823	2.7641	3.4873	2.7641	3.4873
C4	1.5319	2.7962	2.5204		2.5244	2.9124	2.7705	3.4868	2.7666	1.1031	2.7784	1.0986	1.1002	3.4870	2.7764
C5	1.5319	2.7962	2.5204	2.5244		2.9124	2.7705	2.7666	3.4868	2.7784	1.1031	3.4870	2.7764	1.0986	1.1002
H6	2.4325	1.3615	3.7249	2.9124	2.9124		4.5708	4.0195	4.0195	3.9263	3.9263	3.2639	2.6160	3.2639	2.6160
H7	2.1664	3.7163	1.1012	2.7705	2.7705	4.5708		1.7813	1.7813	2.5764	2.5764	3.1185	3.7853	3.1185	3.7853
H8	2.1886	2.8891	1.0997	3.4868	2.7666	4.0195	1.7813		1.7841	3.7945	3.1309	3.7771	4.3444	2.5547	3.7790
H9	2.1886	2.8891	1.0997	2.7666	3.4868	4.0195	1.7813	1.7841		3.1309	3.7945	2.5547	3.7790	3.7771	4.3444
H10	2.1724	3.7852	2.7823	1.1031	2.7784	3.9263	2.5764	3.7945	3.1309		2.5759	1.7863	1.7798	3.7903	3.1303
H11	2.1724	3.7852	2.7823	2.7784	1.1031	3.9263	2.5764	3.1309	3.7945	2.5759		3.7903	3.1303	1.7863	1.7798
H12	2.1835	2.9646	2.7641	1.0986	3.4870	3.2639	3.1185	3.7771	2.5547	1.7863	3.7903		1.7798	4.3384	3.7862
H13	2.1866	3.0220	3.4873	1.1002	2.7764	2.6160	3.7853	4.3444	3.7790	1.7798	3.1303	1.7798		3.7862	2.5742
H14	2.1835	2.9646	2.7641	3.4870	1.0986	3.2639	3.1185	2.5547	3.7771	3.7903	1.7863	4.3384	3.7862		1.7798
H15	2.1866	3.0220	3.4873	2.7764	1.1002	2.6160	3.7853	3.7790	4.3444	3.1303	1.7798	3.7862	2.5742	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.089	C1	C3	H7	109.499
C1	C3	H8	111.334	C1	C3	H9	111.334
C1	C4	H10	109.999	C1	C4	H12	111.140
C1	C4	H13	111.301	C1	C5	H11	109.999
C1	C5	H14	111.140	C1	C5	H15	111.301
S2	C1	C3	104.862	S2	C1	C4	109.832
S2	C1	C5	109.832	C3	C1	C4	110.589
C3	C1	C5	110.589	C4	C1	C5	110.965
H7	C3	H8	108.068	H7	C3	H9	108.068
H8	C3	H9	108.425	H10	C4	H12	108.444
H10	C4	H13	107.761	H11	C5	H14	108.444
H11	C5	H15	107.761	H12	C4	H13	108.081
H14	C5	H15	108.081

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

using model chemistry: PBEPBEultrafine/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	-0.104
2	S	-0.121
3	C	-0.382
4	C	-0.330
5	C	-0.330
6	H	0.091
7	H	0.124
8	H	0.144
9	H	0.144
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
	1.528	-0.761	0.000	1.707
CHELPG
AIM
ESP

	x	y	z
x	11.662	0.083	0.000
y	0.083	10.079	0.000
z	0.000	0.000	9.453

<r²>	166.886
(<r²>)^1/2	12.918

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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