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	hartrees
Energy at 0K	-556.604782
Energy at 298.15K	-556.615430
HF Energy	-556.604782
Nuclear repulsion energy	243.267419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3066	3066	38.24
2	A'	3048	3048	42.67
3	A'	3036	3036	58.17
4	A'	2981	2981	34.80
5	A'	2969	2969	51.62
6	A'	2571	2571	20.32
7	A'	1506	1506	7.84
8	A'	1490	1490	10.66
9	A'	1475	1475	0.45
10	A'	1416	1416	0.50
11	A'	1384	1384	10.24
12	A'	1234	1234	1.10
13	A'	1174	1174	47.22
14	A'	1046	1046	2.01
15	A'	927	927	0.61
16	A'	865	865	4.19
17	A'	801	801	2.34
18	A'	563	563	7.18
19	A'	391	391	1.07
20	A'	361	361	0.61
21	A'	294	294	0.25
22	A'	279	279	0.71
23	A"	3065	3065	44.92
24	A"	3058	3058	5.57
25	A"	3029	3029	1.61
26	A"	2963	2963	26.17
27	A"	1493	1493	8.72
28	A"	1471	1471	0.33
29	A"	1463	1463	0.02
30	A"	1385	1385	8.49
31	A"	1222	1222	4.57
32	A"	1036	1036	0.17
33	A"	958	958	0.01
34	A"	919	919	0.11
35	A"	397	397	0.22
36	A"	297	297	1.50
37	A"	278	278	0.01
38	A"	245	245	6.63
39	A"	198	198	11.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.358	-0.008	0.000
S2	-1.514	0.091	0.000
C3	0.838	1.450	0.000
C4	0.838	-0.733	1.263
C5	0.838	-0.733	-1.263
H6	-1.728	-1.248	0.000
H7	1.936	1.476	0.000
H8	0.487	1.987	-0.889
H9	0.487	1.987	0.889
H10	1.938	-0.758	1.289
H11	1.938	-0.758	-1.289
H12	0.482	-0.228	2.167
H13	0.481	-1.770	1.289
H14	0.482	-0.228	-2.167
H15	0.481	-1.770	-1.289

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8745	1.5357	1.5337	1.5337	2.4266	2.1663	2.1882	2.1882	2.1722	2.1722	2.1822	2.1865	2.1822	2.1865
S2	1.8745		2.7165	2.7945	2.7945	1.3563	3.7174	2.8959	2.8959	3.7811	3.7811	2.9640	3.0176	2.9640	3.0176
C3	1.5357	2.7165		2.5227	2.5227	3.7238	1.0981	1.0965	1.0965	2.7833	2.7833	2.7645	3.4873	2.7645	3.4873
C4	1.5337	2.7945	2.5227		2.5265	2.9066	2.7714	3.4866	2.7682	1.0999	2.7787	1.0952	1.0972	3.4859	2.7778
C5	1.5337	2.7945	2.5227	2.5265		2.9066	2.7714	2.7682	3.4866	2.7787	1.0999	3.4859	2.7778	1.0952	1.0972
H6	2.4266	1.3563	3.7238	2.9066	2.9066		4.5656	4.0199	4.0199	3.9167	3.9167	3.2594	2.6103	3.2594	2.6103
H7	2.1663	3.7174	1.0981	2.7714	2.7714	4.5656		1.7756	1.7756	2.5789	2.5789	3.1170	3.7837	3.1170	3.7837
H8	2.1882	2.8959	1.0965	3.4866	2.7682	4.0199	1.7756		1.7786	3.7926	3.1305	3.7750	4.3429	2.5575	3.7784
H9	2.1882	2.8959	1.0965	2.7682	3.4866	4.0199	1.7756	1.7786		3.1305	3.7926	2.5575	3.7784	3.7750	4.3429
H10	2.1722	3.7811	2.7833	1.0999	2.7787	3.9167	2.5789	3.7926	3.1305		2.5772	1.7809	1.7741	3.7873	3.1290
H11	2.1722	3.7811	2.7833	2.7787	1.0999	3.9167	2.5789	3.1305	3.7926	2.5772		3.7873	3.1290	1.7809	1.7741
H12	2.1822	2.9640	2.7645	1.0952	3.4859	3.2594	3.1170	3.7750	2.5575	1.7809	3.7873		1.7748	4.3350	3.7846
H13	2.1865	3.0176	3.4873	1.0972	2.7778	2.6103	3.7837	4.3429	3.7784	1.7741	3.1290	1.7748		3.7846	2.5776
H14	2.1822	2.9640	2.7645	3.4859	1.0952	3.2594	3.1170	2.5575	3.7750	3.7873	1.7809	4.3350	3.7846		1.7748
H15	2.1865	3.0176	3.4873	2.7778	1.0972	2.6103	3.7837	3.7784	4.3429	3.1290	1.7741	3.7846	2.5776	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.043	C1	C3	H7	109.553
C1	C3	H8	111.377	C1	C3	H9	111.377
C1	C4	H10	110.043	C1	C4	H12	111.112
C1	C4	H13	111.335	C1	C5	H11	110.043
C1	C5	H14	111.112	C1	C5	H15	111.335
S2	C1	C3	105.175	S2	C1	C4	109.754
S2	C1	C5	109.754	C3	C1	C4	110.550
C3	C1	C5	110.550	C4	C1	C5	110.905
H7	C3	H8	108.009	H7	C3	H9	108.009
H8	C3	H9	108.394	H10	C4	H12	108.441
H10	C4	H13	107.697	H11	C5	H14	108.441
H11	C5	H15	107.697	H12	C4	H13	108.096
H14	C5	H15	108.096

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

using model chemistry: B97D3/6-311G*

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	-0.234
2	S	-0.120
3	C	-0.590
4	C	-0.551
5	C	-0.551
6	H	0.139
7	H	0.208
8	H	0.222
9	H	0.222
10	H	0.199
11	H	0.199
12	H	0.226
13	H	0.203
14	H	0.226
15	H	0.203

	x	y	z	Total
	1.697	-0.822	0.000	1.885
CHELPG
AIM
ESP

	x	y	z
x	11.265	0.026	0.000
y	0.026	9.527	0.000
z	0.000	0.000	8.870

<r²>	166.957
(<r²>)^1/2	12.921

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

using model chemistry: B97D3/6-311G*

States and conformations

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