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	hartrees
Energy at 0K	-556.450623
Energy at 298.15K
HF Energy	-556.450623
Nuclear repulsion energy	242.495093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3167	17.66
2	A'	3148	3148	21.26
3	A'	3138	3138	33.29
4	A'	3068	3068	21.72
5	A'	3061	3061	28.13
6	A'	2559	2559	47.19
7	A'	1556	1556	12.86
8	A'	1544	1544	13.61
9	A'	1531	1531	0.98
10	A'	1477	1477	2.56
11	A'	1450	1450	22.67
12	A'	1305	1305	1.15
13	A'	1234	1234	57.73
14	A'	1085	1085	1.69
15	A'	976	976	1.27
16	A'	855	855	3.36
17	A'	822	822	7.96
18	A'	578	578	12.00
19	A'	400	400	1.54
20	A'	374	374	0.86
21	A'	294	294	1.23
22	A'	277	277	0.97
23	A"	3167	3167	23.80
24	A"	3164	3164	0.04
25	A"	3134	3134	0.69
26	A"	3058	3058	13.57
27	A"	1545	1545	10.35
28	A"	1527	1527	1.11
29	A"	1520	1520	0.03
30	A"	1451	1451	19.90
31	A"	1297	1297	6.01
32	A"	1079	1079	0.04
33	A"	1002	1002	0.00
34	A"	972	972	0.87
35	A"	408	408	0.35
36	A"	300	300	0.98
37	A"	277	277	0.00
38	A"	225	225	0.33
39	A"	162i	162i	27.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.377	-0.006	0.000
S2	-1.532	0.089	0.000
C3	0.847	1.450	0.000
C4	0.847	-0.731	1.260
C5	0.847	-0.731	-1.260
H6	-1.749	-1.268	0.000
H7	1.942	1.475	0.000
H8	0.489	1.978	-0.889
H9	0.489	1.978	0.889
H10	1.943	-0.754	1.283
H11	1.943	-0.754	-1.283
H12	0.488	-0.224	2.159
H13	0.486	-1.765	1.279
H14	0.488	-0.224	-2.159
H15	0.486	-1.765	-1.279

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9106	1.5299	1.5284	1.5284	2.4723	2.1546	2.1766	2.1766	2.1582	2.1582	2.1729	2.1782	2.1729	2.1782
S2	1.9106		2.7401	2.8137	2.8137	1.3744	3.7398	2.9053	2.9053	3.7984	3.7984	2.9730	3.0244	2.9730	3.0244
C3	1.5299	2.7401		2.5197	2.5197	3.7584	1.0958	1.0936	1.0936	2.7759	2.7759	2.7554	3.4793	2.7554	3.4793
C4	1.5284	2.8137	2.5197		2.5206	2.9348	2.7672	3.4768	2.7583	1.0968	2.7693	1.0927	1.0948	3.4754	2.7654
C5	1.5284	2.8137	2.5197	2.5206		2.9348	2.7672	2.7583	3.4768	2.7693	1.0968	3.4754	2.7654	1.0927	1.0948
H6	2.4723	1.3744	3.7584	2.9348	2.9348		4.5987	4.0418	4.0418	3.9420	3.9420	3.2798	2.6230	3.2798	2.6230
H7	2.1546	3.7398	1.0958	2.7672	2.7672	4.5987		1.7759	1.7759	2.5715	2.5715	3.1081	3.7755	3.1081	3.7755
H8	2.1766	2.9053	1.0936	3.4768	2.7583	4.0418	1.7759		1.7771	3.7804	3.1197	3.7598	4.3258	2.5421	3.7637
H9	2.1766	2.9053	1.0936	2.7583	3.4768	4.0418	1.7759	1.7771		3.1197	3.7804	2.5421	3.7637	3.7598	4.3258
H10	2.1582	3.7984	2.7759	1.0968	2.7693	3.9420	2.5715	3.7804	3.1197		2.5653	1.7792	1.7733	3.7739	3.1157
H11	2.1582	3.7984	2.7759	2.7693	1.0968	3.9420	2.5715	3.1197	3.7804	2.5653		3.7739	3.1157	1.7792	1.7733
H12	2.1729	2.9730	2.7554	1.0927	3.4754	3.2798	3.1081	3.7598	2.5421	1.7792	3.7739		1.7750	4.3180	3.7680
H13	2.1782	3.0244	3.4793	1.0948	2.7654	2.6230	3.7755	4.3258	3.7637	1.7733	3.1157	1.7750		3.7680	2.5584
H14	2.1729	2.9730	2.7554	3.4754	1.0927	3.2798	3.1081	2.5421	3.7598	3.7739	1.7792	4.3180	3.7680		1.7750
H15	2.1782	3.0244	3.4793	2.7654	1.0948	2.6230	3.7755	3.7637	4.3258	3.1157	1.7733	3.7680	2.5584	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.262	C1	C3	H7	109.171
C1	C3	H8	111.039	C1	C3	H9	111.039
C1	C4	H10	109.492	C1	C4	H12	110.893
C1	C4	H13	111.193	C1	C5	H11	109.492
C1	C5	H14	110.893	C1	C5	H15	111.193
S2	C1	C3	105.040	S2	C1	C4	109.303
S2	C1	C5	109.303	C3	C1	C4	110.954
C3	C1	C5	110.954	C4	C1	C5	111.093
H7	C3	H8	108.414	H7	C3	H9	108.414
H8	C3	H9	108.689	H10	C4	H12	108.695
H10	C4	H13	108.020	H11	C5	H14	108.695
H11	C5	H15	108.020	H12	C4	H13	108.466
H14	C5	H15	108.466

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

using model chemistry: M06-2X/6-31G

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	-0.287
2	S	0.022
3	C	-0.409
4	C	-0.394
5	C	-0.394
6	H	0.039
7	H	0.153
8	H	0.168
9	H	0.168
10	H	0.150
11	H	0.150
12	H	0.170
13	H	0.148
14	H	0.170
15	H	0.148

	x	y	z	Total
	1.976	-1.040	0.000	2.233
CHELPG
AIM
ESP

	x	y	z
x	10.168	0.226	0.000
y	0.226	8.447	0.000
z	0.000	0.000	7.463

<r²>	167.807
(<r²>)^1/2	12.954

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

using model chemistry: M06-2X/6-31G

States and conformations

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