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	hartrees
Energy at 0K	-556.663544
Energy at 298.15K	-556.674349
HF Energy	-556.663544
Nuclear repulsion energy	245.085906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3002	29.83
2	A'	3130	2987	32.35
3	A'	3118	2976	48.33
4	A'	3058	2918	25.44
5	A'	3048	2909	38.64
6	A'	2662	2541	13.78
7	A'	1535	1465	10.05
8	A'	1519	1450	12.70
9	A'	1504	1435	0.60
10	A'	1445	1379	1.47
11	A'	1415	1351	14.71
12	A'	1273	1215	0.36
13	A'	1211	1155	47.78
14	A'	1069	1021	2.73
15	A'	955	912	0.79
16	A'	889	849	5.12
17	A'	842	803	1.44
18	A'	600	573	5.27
19	A'	390	372	1.17
20	A'	368	351	0.30
21	A'	300	286	0.18
22	A'	283	270	0.85
23	A"	3144	3001	31.17
24	A"	3139	2996	5.41
25	A"	3113	2971	0.86
26	A"	3044	2905	20.57
27	A"	1522	1452	10.18
28	A"	1500	1431	0.43
29	A"	1492	1423	0.07
30	A"	1416	1351	13.35
31	A"	1261	1203	3.50
32	A"	1058	1010	0.31
33	A"	974	930	0.01
34	A"	948	905	0.44
35	A"	399	381	0.26
36	A"	303	289	2.53
37	A"	285	272	0.00
38	A"	255	244	8.15
39	A"	212	203	11.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.349	-0.011	0.000
S2	-1.497	0.095	0.000
C3	0.830	1.438	0.000
C4	0.830	-0.730	1.255
C5	0.830	-0.730	-1.255
H6	-1.728	-1.235	0.000
H7	1.923	1.464	0.000
H8	0.481	1.974	-0.885
H9	0.481	1.974	0.885
H10	1.925	-0.756	1.281
H11	1.925	-0.756	-1.281
H12	0.478	-0.228	2.157
H13	0.475	-1.763	1.285
H14	0.478	-0.228	-2.157
H15	0.475	-1.763	-1.285

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8496	1.5266	1.5249	1.5249	2.4109	2.1573	2.1773	2.1773	2.1627	2.1627	2.1716	2.1766	2.1716	2.1766
S2	1.8496		2.6874	2.7705	2.7705	1.3495	3.6846	2.8685	2.8685	3.7516	3.7516	2.9424	2.9991	2.9424	2.9991
C3	1.5266	2.6874		2.5055	2.5055	3.6997	1.0933	1.0919	1.0919	2.7659	2.7659	2.7479	3.4676	2.7479	3.4676
C4	1.5249	2.7705	2.5055		2.5108	2.8941	2.7545	3.4665	2.7520	1.0949	2.7622	1.0908	1.0926	3.4672	2.7652
C5	1.5249	2.7705	2.5055	2.5108		2.8941	2.7545	2.7520	3.4665	2.7622	1.0949	3.4672	2.7652	1.0908	1.0926
H6	2.4109	1.3495	3.6997	2.8941	2.8941		4.5406	3.9949	3.9949	3.9002	3.9002	3.2453	2.6046	3.2453	2.6046
H7	2.1573	3.6846	1.0933	2.7545	2.7545	4.5406		1.7672	1.7672	2.5630	2.5630	3.0992	3.7637	3.0992	3.7637
H8	2.1773	2.8685	1.0919	3.4665	2.7520	3.9949	1.7672		1.7695	3.7717	3.1135	3.7550	4.3215	2.5429	3.7587
H9	2.1773	2.8685	1.0919	2.7520	3.4665	3.9949	1.7672	1.7695		3.1135	3.7717	2.5429	3.7587	3.7550	4.3215
H10	2.1627	3.7516	2.7659	1.0949	2.7622	3.9002	2.5630	3.7717	3.1135		2.5614	1.7721	1.7652	3.7669	3.1143
H11	2.1627	3.7516	2.7659	2.7622	1.0949	3.9002	2.5630	3.1135	3.7717	2.5614		3.7669	3.1143	1.7721	1.7652
H12	2.1716	2.9424	2.7479	1.0908	3.4672	3.2453	3.0992	3.7550	2.5429	1.7721	3.7669		1.7658	4.3139	3.7689
H13	2.1766	2.9991	3.4676	1.0926	2.7652	2.6046	3.7637	4.3215	3.7587	1.7652	3.1143	1.7658		3.7689	2.5700
H14	2.1716	2.9424	2.7479	3.4672	1.0908	3.2453	3.0992	2.5429	3.7550	3.7669	1.7721	4.3139	3.7689		1.7658
H15	2.1766	2.9991	3.4676	2.7652	1.0926	2.6046	3.7637	3.7587	4.3215	3.1143	1.7652	3.7689	2.5700	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.559	C1	C3	H7	109.754
C1	C3	H8	111.419	C1	C3	H9	111.419
C1	C4	H10	110.205	C1	C4	H12	111.163
C1	C4	H13	111.449	C1	C5	H11	110.205
C1	C5	H14	111.163	C1	C5	H15	111.449
S2	C1	C3	105.090	S2	C1	C4	110.002
S2	C1	C5	110.002	C3	C1	C4	110.385
C3	C1	C5	110.385	C4	C1	C5	110.831
H7	C3	H8	107.939	H7	C3	H9	107.939
H8	C3	H9	108.240	H10	C4	H12	108.342
H10	C4	H13	107.602	H11	C5	H14	108.342
H11	C5	H15	107.602	H12	C4	H13	107.947
H14	C5	H15	107.947

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

using model chemistry: mPW1PW91/6-311G*

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	-0.318
2	S	-0.103
3	C	-0.636
4	C	-0.596
5	C	-0.596
6	H	0.148
7	H	0.229
8	H	0.244
9	H	0.244
10	H	0.220
11	H	0.220
12	H	0.248
13	H	0.225
14	H	0.248
15	H	0.225

	x	y	z	Total
	1.676	-0.872	0.000	1.889
CHELPG
AIM
ESP

	x	y	z
x	10.760	0.040	0.000
y	0.040	9.186	0.000
z	0.000	0.000	8.525

<r²>	164.648
(<r²>)^1/2	12.832

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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