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	hartrees
Energy at 0K	-556.592608
Energy at 298.15K	-556.603381
HF Energy	-556.592608
Nuclear repulsion energy	244.429433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3165	24.51
2	A'	3150	3150	26.70
3	A'	3139	3139	43.83
4	A'	3067	3067	20.07
5	A'	3060	3060	33.13
6	A'	2772	2772	17.60
7	A'	1532	1532	7.93
8	A'	1513	1513	9.53
9	A'	1501	1501	0.31
10	A'	1446	1446	1.82
11	A'	1417	1417	12.03
12	A'	1275	1275	0.40
13	A'	1213	1213	44.73
14	A'	1070	1070	2.21
15	A'	953	953	0.96
16	A'	903	903	5.63
17	A'	843	843	1.81
18	A'	602	602	6.10
19	A'	402	402	1.25
20	A'	374	374	0.37
21	A'	296	296	1.02
22	A'	271	271	0.22
23	A"	3163	3163	23.65
24	A"	3157	3157	7.47
25	A"	3134	3134	0.52
26	A"	3057	3057	18.62
27	A"	1515	1515	7.91
28	A"	1496	1496	0.52
29	A"	1487	1487	0.00
30	A"	1419	1419	10.54
31	A"	1262	1262	4.13
32	A"	1055	1055	0.05
33	A"	977	977	0.00
34	A"	948	948	0.55
35	A"	409	409	0.58
36	A"	306	306	3.39
37	A"	274	274	0.86
38	A"	256	256	14.24
39	A"	198	198	4.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	-0.007	0.000
S2	-1.504	0.090	0.000
C3	0.834	1.446	0.000
C4	0.834	-0.731	1.258
C5	0.834	-0.731	-1.258
H6	-1.728	-1.236	0.000
H7	1.929	1.463	0.000
H8	0.486	1.981	-0.888
H9	0.486	1.981	0.888
H10	1.930	-0.754	1.273
H11	1.930	-0.754	-1.273
H12	0.485	-0.226	2.162
H13	0.477	-1.765	1.284
H14	0.485	-0.226	-2.162
H15	0.477	-1.765	-1.284

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8534	1.5324	1.5308	1.5308	2.4115	2.1596	2.1819	2.1819	2.1650	2.1650	2.1777	2.1805	2.1777	2.1805
S2	1.8534		2.7030	2.7791	2.7791	1.3444	3.6975	2.8854	2.8854	3.7588	3.7588	2.9549	3.0019	2.9549	3.0019
C3	1.5324	2.7030		2.5138	2.5138	3.7090	1.0951	1.0938	1.0938	2.7682	2.7682	2.7556	3.4762	2.7556	3.4762
C4	1.5308	2.7791	2.5138		2.5157	2.8989	2.7553	3.4756	2.7591	1.0964	2.7585	1.0928	1.0946	3.4747	2.7670
C5	1.5308	2.7791	2.5138	2.5157		2.8989	2.7553	2.7591	3.4756	2.7585	1.0964	3.4747	2.7670	1.0928	1.0946
H6	2.4115	1.3444	3.7090	2.8989	2.8989		4.5451	4.0049	4.0049	3.9036	3.9036	3.2546	2.6057	3.2546	2.6057
H7	2.1596	3.6975	1.0951	2.7553	2.7553	4.5451		1.7721	1.7721	2.5566	2.5566	3.1006	3.7649	3.1006	3.7649
H8	2.1819	2.8854	1.0938	3.4756	2.7591	4.0049	1.7721		1.7759	3.7736	3.1172	3.7652	4.3300	2.5489	3.7670
H9	2.1819	2.8854	1.0938	2.7591	3.4756	4.0049	1.7721	1.7759		3.1172	3.7736	2.5489	3.7670	3.7652	4.3300
H10	2.1650	3.7588	2.7682	1.0964	2.7585	3.9036	2.5566	3.7736	3.1172		2.5468	1.7769	1.7704	3.7644	3.1100
H11	2.1650	3.7588	2.7682	2.7585	1.0964	3.9036	2.5566	3.1172	3.7736	2.5468		3.7644	3.1100	1.7769	1.7704
H12	2.1777	2.9549	2.7556	1.0928	3.4747	3.2546	3.1006	3.7652	2.5489	1.7769	3.7644		1.7719	4.3245	3.7737
H13	2.1805	3.0019	3.4762	1.0946	2.7670	2.6057	3.7649	4.3300	3.7670	1.7704	3.1100	1.7719		3.7737	2.5671
H14	2.1777	2.9549	2.7556	3.4747	1.0928	3.2546	3.1006	2.5489	3.7652	3.7644	1.7769	4.3245	3.7737		1.7719
H15	2.1805	3.0019	3.4762	2.7670	1.0946	2.6057	3.7649	3.7670	4.3300	3.1100	1.7704	3.7737	2.5671	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.602	C1	C3	H7	109.432
C1	C3	H8	111.273	C1	C3	H9	111.273
C1	C4	H10	109.884	C1	C4	H12	111.106
C1	C4	H13	111.218	C1	C5	H11	109.884
C1	C5	H14	111.106	C1	C5	H15	111.218
S2	C1	C3	105.550	S2	C1	C4	110.041
S2	C1	C5	110.041	C3	C1	C4	110.295
C3	C1	C5	110.295	C4	C1	C5	110.508
H7	C3	H8	108.109	H7	C3	H9	108.109
H8	C3	H9	108.539	H10	C4	H12	108.522
H10	C4	H13	107.808	H11	C5	H14	108.522
H11	C5	H15	107.808	H12	C4	H13	108.198
H14	C5	H15	108.198

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

using model chemistry: wB97X-D/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	-0.152
2	S	-0.052
3	C	-0.354
4	C	-0.331
5	C	-0.331
6	H	0.059
7	H	0.127
8	H	0.138
9	H	0.138
10	H	0.121
11	H	0.121
12	H	0.139
13	H	0.120
14	H	0.139
15	H	0.120

	x	y	z	Total
	1.660	-0.859	0.000	1.869
CHELPG
AIM
ESP

	x	y	z
x	9.921	0.142	0.000
y	0.142	8.554	0.000
z	0.000	0.000	7.905

<r²>	164.982
(<r²>)^1/2	12.845

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

using model chemistry: wB97X-D/6-31G**

States and conformations

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