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	hartrees
Energy at 0K	-553.844669
Energy at 298.15K	-553.855410
HF Energy	-553.844669
Nuclear repulsion energy	242.693227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3083	3083	27.21
2	A'	3068	3068	27.87
3	A'	3055	3055	41.78
4	A'	2996	2996	20.21
5	A'	2986	2986	33.86
6	A'	2621	2621	22.81
7	A'	1549	1549	9.32
8	A'	1535	1535	11.19
9	A'	1521	1521	0.80
10	A'	1446	1446	1.73
11	A'	1417	1417	16.25
12	A'	1243	1243	2.72
13	A'	1204	1204	49.82
14	A'	1071	1071	1.54
15	A'	940	940	3.09
16	A'	881	881	2.50
17	A'	795	795	2.01
18	A'	565	565	5.47
19	A'	391	391	0.79
20	A'	365	365	0.67
21	A'	294	294	0.65
22	A'	277	277	0.44
23	A"	3082	3082	31.54
24	A"	3075	3075	3.31
25	A"	3049	3049	0.96
26	A"	2981	2981	17.66
27	A"	1538	1538	9.63
28	A"	1517	1517	0.56
29	A"	1510	1510	0.00
30	A"	1420	1420	12.88
31	A"	1232	1232	8.02
32	A"	1060	1060	0.00
33	A"	992	992	0.02
34	A"	926	926	0.52
35	A"	398	398	0.27
36	A"	303	303	2.83
37	A"	280	280	0.08
38	A"	259	259	11.85
39	A"	221	221	7.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.348	-0.006	0.000
S2	-1.518	0.085	0.000
C3	0.843	1.460	0.000
C4	0.843	-0.733	1.269
C5	0.843	-0.733	-1.269
H6	-1.713	-1.254	0.000
H7	1.943	1.464	0.000
H8	0.487	1.990	-0.895
H9	0.487	1.990	0.895
H10	1.945	-0.743	1.279
H11	1.945	-0.743	-1.279
H12	0.479	-0.221	2.170
H13	0.485	-1.774	1.284
H14	0.479	-0.221	-2.170
H15	0.485	-1.774	-1.284

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8675	1.5477	1.5441	1.5441	2.4094	2.1696	2.1920	2.1920	2.1749	2.1749	2.1848	2.1890	2.1848	2.1890
S2	1.8675		2.7319	2.8020	2.8020	1.3532	3.7256	2.9066	2.9066	3.7830	3.7830	2.9647	3.0191	2.9647	3.0191
C3	1.5477	2.7319		2.5340	2.5340	3.7285	1.1006	1.0995	1.0995	2.7757	2.7757	2.7695	3.4978	2.7695	3.4978
C4	1.5441	2.8020	2.5340		2.5381	2.9009	2.7655	3.4966	2.7714	1.1023	2.7761	1.0983	1.1003	3.4961	2.7800
C5	1.5441	2.8020	2.5340	2.5381		2.9009	2.7655	2.7714	3.4966	2.7761	1.1023	3.4961	2.7800	1.0983	1.1003
H6	2.4094	1.3532	3.7285	2.9009	2.9009		4.5561	4.0206	4.0206	3.9090	3.9090	3.2530	2.5986	3.2530	2.5986
H7	2.1696	3.7256	1.1006	2.7655	2.7655	4.5561		1.7889	1.7889	2.5505	2.5505	3.1135	3.7756	3.1135	3.7756
H8	2.1920	2.9066	1.0995	3.4966	2.7714	4.0206	1.7889		1.7910	3.7844	3.1211	3.7799	4.3490	2.5523	3.7834
H9	2.1920	2.9066	1.0995	2.7714	3.4966	4.0206	1.7889	1.7910		3.1211	3.7844	2.5523	3.7834	3.7799	4.3490
H10	2.1749	3.7830	2.7757	1.1023	2.7761	3.9090	2.5505	3.7844	3.1211		2.5578	1.7933	1.7869	3.7838	3.1243
H11	2.1749	3.7830	2.7757	2.7761	1.1023	3.9090	2.5505	3.1211	3.7844	2.5578		3.7838	3.1243	1.7933	1.7869
H12	2.1848	2.9647	2.7695	1.0983	3.4961	3.2530	3.1135	3.7799	2.5523	1.7933	3.7838		1.7874	4.3404	3.7869
H13	2.1890	3.0191	3.4978	1.1003	2.7800	2.5986	3.7756	4.3490	3.7834	1.7869	3.1243	1.7874		3.7869	2.5680
H14	2.1848	2.9647	2.7695	3.4961	1.0983	3.2530	3.1135	2.5523	3.7799	3.7838	1.7933	4.3404	3.7869		1.7874
H15	2.1890	3.0191	3.4978	2.7800	1.1003	2.5986	3.7756	3.7834	4.3490	3.1243	1.7869	3.7869	2.5680	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.522	C1	C3	H7	108.840
C1	C3	H8	110.653	C1	C3	H9	110.653
C1	C4	H10	109.400	C1	C4	H12	110.410
C1	C4	H13	110.628	C1	C5	H11	109.400
C1	C5	H14	110.410	C1	C5	H15	110.628
S2	C1	C3	105.867	S2	C1	C4	110.073
S2	C1	C5	110.073	C3	C1	C4	110.091
C3	C1	C5	110.091	C4	C1	C5	110.547
H7	C3	H8	108.797	H7	C3	H9	108.797
H8	C3	H9	109.059	H10	C4	H12	109.152
H10	C4	H13	108.436	H11	C5	H14	109.152
H11	C5	H15	108.436	H12	C4	H13	108.773
H14	C5	H15	108.773

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

using model chemistry: B97D3/3-21G*

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	-0.295
2	S	-0.052
3	C	-0.544
4	C	-0.529
5	C	-0.529
6	H	0.118
7	H	0.203
8	H	0.211
9	H	0.211
10	H	0.196
11	H	0.196
12	H	0.213
13	H	0.195
14	H	0.213
15	H	0.195

	x	y	z	Total
	1.669	-0.822	0.000	1.860
CHELPG
AIM
ESP

	x	y	z
x	9.586	0.148	0.000
y	0.148	8.214	0.000
z	0.000	0.000	7.385

<r²>	166.968
(<r²>)^1/2	12.922

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

using model chemistry: B97D3/3-21G*

States and conformations

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