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	hartrees
Energy at 0K	-556.329733
Energy at 298.15K	-556.340578
HF Energy	-556.098480
Nuclear repulsion energy	244.479108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3144	31.10
2	A'	3128	3128	35.49
3	A'	3117	3117	46.84
4	A'	3058	3058	25.18
5	A'	3049	3049	37.11
6	A'	2647	2647	15.44
7	A'	1549	1549	9.59
8	A'	1533	1533	12.43
9	A'	1519	1519	0.37
10	A'	1461	1461	1.04
11	A'	1431	1431	12.63
12	A'	1277	1277	0.32
13	A'	1222	1222	43.13
14	A'	1080	1080	2.49
15	A'	961	961	0.82
16	A'	890	890	5.37
17	A'	838	838	1.84
18	A'	598	598	5.43
19	A'	398	398	1.23
20	A'	373	373	0.21
21	A'	306	306	0.15
22	A'	289	289	0.87
23	A"	3143	3143	32.05
24	A"	3137	3137	5.46
25	A"	3112	3112	0.78
26	A"	3045	3045	19.46
27	A"	1536	1536	9.80
28	A"	1515	1515	0.36
29	A"	1507	1507	0.06
30	A"	1432	1432	11.19
31	A"	1264	1264	3.03
32	A"	1068	1068	0.21
33	A"	987	987	0.01
34	A"	952	952	0.26
35	A"	406	406	0.23
36	A"	307	307	1.51
37	A"	290	290	0.00
38	A"	253	253	5.13
39	A"	202	202	14.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.349	-0.009	0.000
S2	-1.503	0.092	0.000
C3	0.834	1.444	0.000
C4	0.834	-0.732	1.259
C5	0.834	-0.732	-1.259
H6	-1.727	-1.237	0.000
H7	1.927	1.468	0.000
H8	0.484	1.980	-0.885
H9	0.484	1.980	0.885
H10	1.928	-0.758	1.280
H11	1.928	-0.758	-1.280
H12	0.483	-0.228	2.160
H13	0.475	-1.763	1.288
H14	0.483	-0.228	-2.160
H15	0.475	-1.763	-1.288

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8546	1.5319	1.5304	1.5304	2.4128	2.1607	2.1809	2.1809	2.1662	2.1662	2.1755	2.1799	2.1755	2.1799
S2	1.8546		2.6995	2.7790	2.7790	1.3485	3.6949	2.8800	2.8800	3.7590	3.7590	2.9518	3.0024	2.9518	3.0024
C3	1.5319	2.6995		2.5139	2.5139	3.7083	1.0931	1.0918	1.0918	2.7722	2.7722	2.7543	3.4750	2.7543	3.4750
C4	1.5304	2.7790	2.5139		2.5179	2.8984	2.7598	3.4742	2.7593	1.0946	2.7650	1.0906	1.0924	3.4740	2.7710
C5	1.5304	2.7790	2.5139	2.5179		2.8984	2.7598	2.7593	3.4742	2.7650	1.0946	3.4740	2.7710	1.0906	1.0924
H6	2.4128	1.3485	3.7083	2.8984	2.8984		4.5464	4.0032	4.0032	3.9026	3.9026	3.2516	2.6054	3.2516	2.6054
H7	2.1607	3.6949	1.0931	2.7598	2.7598	4.5464		1.7679	1.7679	2.5675	2.5675	3.1025	3.7687	3.1025	3.7687
H8	2.1809	2.8800	1.0918	3.4742	2.7593	4.0032	1.7679		1.7699	3.7771	3.1200	3.7613	4.3280	2.5495	3.7647
H9	2.1809	2.8800	1.0918	2.7593	3.4742	4.0032	1.7679	1.7699		3.1200	3.7771	2.5495	3.7647	3.7613	4.3280
H10	2.1662	3.7590	2.7722	1.0946	2.7650	3.9026	2.5675	3.7771	3.1200		2.5606	1.7728	1.7665	3.7691	3.1170
H11	2.1662	3.7590	2.7722	2.7650	1.0946	3.9026	2.5675	3.1200	3.7771	2.5606		3.7691	3.1170	1.7728	1.7665
H12	2.1755	2.9518	2.7543	1.0906	3.4740	3.2516	3.1025	3.7613	2.5495	1.7728	3.7691		1.7661	4.3207	3.7746
H13	2.1799	3.0024	3.4750	1.0924	2.7710	2.6054	3.7687	4.3280	3.7647	1.7665	3.1170	1.7661		3.7746	2.5756
H14	2.1755	2.9518	2.7543	3.4740	1.0906	3.2516	3.1025	2.5495	3.7613	3.7691	1.7728	4.3207	3.7746		1.7661
H15	2.1799	3.0024	3.4750	2.7710	1.0924	2.6054	3.7687	3.7647	4.3280	3.1170	1.7665	3.7746	2.5756	1.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.470	C1	C3	H7	109.668
C1	C3	H8	111.345	C1	C3	H9	111.345
C1	C4	H10	110.109	C1	C4	H12	111.094
C1	C4	H13	111.335	C1	C5	H11	110.109
C1	C5	H14	111.094	C1	C5	H15	111.335
S2	C1	C3	105.318	S2	C1	C4	109.995
S2	C1	C5	109.995	C3	C1	C4	110.354
C3	C1	C5	110.354	C4	C1	C5	110.696
H7	C3	H8	108.030	H7	C3	H9	108.030
H8	C3	H9	108.303	H10	C4	H12	108.441
H10	C4	H13	107.744	H11	C5	H14	108.441
H11	C5	H15	107.744	H12	C4	H13	107.999
H14	C5	H15	107.999

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

using model chemistry: B2PLYP/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	-0.256
2	S	-0.098
3	C	-0.616
4	C	-0.577
5	C	-0.577
6	H	0.135
7	H	0.217
8	H	0.231
9	H	0.231
10	H	0.208
11	H	0.208
12	H	0.235
13	H	0.212
14	H	0.235
15	H	0.212

	x	y	z	Total
	1.633	-0.853	0.000	1.842
CHELPG
AIM
ESP

	x	y	z
x	10.804	0.039	0.000
y	0.039	9.206	0.000
z	0.000	0.000	8.531

<r²>	165.839
(<r²>)^1/2	12.878

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

using model chemistry: B2PLYP/6-311G*

States and conformations

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