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	hartrees
Energy at 0K	-556.643011
Energy at 298.15K	-556.653729
HF Energy	-556.643011
Nuclear repulsion energy	243.251067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3002	27.66
2	A'	3116	2985	29.83
3	A'	3105	2975	42.86
4	A'	3050	2922	24.90
5	A'	3040	2913	35.41
6	A'	2668	2556	26.34
7	A'	1544	1479	6.40
8	A'	1530	1465	7.77
9	A'	1517	1453	0.33
10	A'	1458	1397	0.38
11	A'	1430	1370	7.35
12	A'	1268	1215	1.12
13	A'	1209	1158	46.50
14	A'	1073	1028	1.79
15	A'	951	911	0.97
16	A'	877	840	4.33
17	A'	822	787	2.17
18	A'	578	554	6.72
19	A'	394	377	0.96
20	A'	364	349	0.63
21	A'	297	285	0.27
22	A'	282	270	0.85
23	A"	3133	3001	28.54
24	A"	3127	2996	6.61
25	A"	3100	2969	1.51
26	A"	3035	2908	16.86
27	A"	1532	1467	6.65
28	A"	1514	1450	0.47
29	A"	1506	1443	0.00
30	A"	1430	1370	5.94
31	A"	1255	1202	4.88
32	A"	1060	1016	0.03
33	A"	982	941	0.01
34	A"	942	902	0.28
35	A"	400	383	0.43
36	A"	300	288	2.45
37	A"	281	269	0.01
38	A"	252	241	5.58
39	A"	204	195	13.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.355	-0.010	0.000
S2	-1.514	0.094	0.000
C3	0.840	1.449	0.000
C4	0.840	-0.735	1.263
C5	0.840	-0.735	-1.263
H6	-1.746	-1.237	0.000
H7	1.936	1.471	0.000
H8	0.490	1.986	-0.888
H9	0.490	1.986	0.888
H10	1.937	-0.761	1.284
H11	1.937	-0.761	-1.284
H12	0.490	-0.231	2.169
H13	0.482	-1.771	1.290
H14	0.490	-0.231	-2.169
H15	0.482	-1.771	-1.290

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8727	1.5367	1.5352	1.5352	2.4336	2.1662	2.1883	2.1883	2.1715	2.1715	2.1842	2.1872	2.1842	2.1872
S2	1.8727		2.7160	2.7973	2.7973	1.3516	3.7153	2.8956	2.8956	3.7808	3.7808	2.9708	3.0217	2.9708	3.0217
C3	1.5367	2.7160		2.5230	2.5230	3.7283	1.0968	1.0953	1.0953	2.7812	2.7812	2.7654	3.4870	2.7654	3.4870
C4	1.5352	2.7973	2.5230		2.5264	2.9209	2.7690	3.4864	2.7689	1.0984	2.7736	1.0942	1.0960	3.4866	2.7787
C5	1.5352	2.7973	2.5230	2.5264		2.9209	2.7690	2.7689	3.4864	2.7736	1.0984	3.4866	2.7787	1.0942	1.0960
H6	2.4336	1.3516	3.7283	2.9209	2.9209		4.5711	4.0220	4.0220	3.9296	3.9296	3.2732	2.6294	3.2732	2.6294
H7	2.1662	3.7153	1.0968	2.7690	2.7690	4.5711		1.7735	1.7735	2.5750	2.5750	3.1135	3.7805	3.1135	3.7805
H8	2.1883	2.8956	1.0953	3.4864	2.7689	4.0220	1.7735		1.7765	3.7889	3.1297	3.7761	4.3427	2.5599	3.7782
H9	2.1883	2.8956	1.0953	2.7689	3.4864	4.0220	1.7735	1.7765		3.1297	3.7889	2.5599	3.7782	3.7761	4.3427
H10	2.1715	3.7808	2.7812	1.0984	2.7736	3.9296	2.5750	3.7889	3.1297		2.5674	1.7779	1.7715	3.7812	3.1248
H11	2.1715	3.7808	2.7812	2.7736	1.0984	3.9296	2.5750	3.1297	3.7889	2.5674		3.7812	3.1248	1.7779	1.7715
H12	2.1842	2.9708	2.7654	1.0942	3.4866	3.2732	3.1135	3.7761	2.5599	1.7779	3.7812		1.7731	4.3377	3.7867
H13	2.1872	3.0217	3.4870	1.0960	2.7787	2.6294	3.7805	4.3427	3.7782	1.7715	3.1248	1.7731		3.7867	2.5808
H14	2.1842	2.9708	2.7654	3.4866	1.0942	3.2732	3.1135	2.5599	3.7761	3.7812	1.7779	4.3377	3.7867		1.7731
H15	2.1872	3.0217	3.4870	2.7787	1.0960	2.6294	3.7805	3.7782	4.3427	3.1248	1.7715	3.7867	2.5808	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.679	C1	C3	H7	109.552
C1	C3	H8	111.389	C1	C3	H9	111.389
C1	C4	H10	109.973	C1	C4	H12	111.239
C1	C4	H13	111.363	C1	C5	H11	109.973
C1	C5	H14	111.239	C1	C5	H15	111.363
S2	C1	C3	105.192	S2	C1	C4	109.945
S2	C1	C5	109.945	C3	C1	C4	110.438
C3	C1	C5	110.438	C4	C1	C5	110.744
H7	C3	H8	108.003	H7	C3	H9	108.003
H8	C3	H9	108.384	H10	C4	H12	108.363
H10	C4	H13	107.667	H11	C5	H14	108.363
H11	C5	H15	107.667	H12	C4	H13	108.112
H14	C5	H15	108.112

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

using model chemistry: B3LYPultrafine/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	-0.064
2	S	-0.095
3	C	-0.446
4	C	-0.425
5	C	-0.425
6	H	0.084
7	H	0.150
8	H	0.161
9	H	0.161
10	H	0.143
11	H	0.143
12	H	0.162
13	H	0.144
14	H	0.162
15	H	0.144

	x	y	z	Total
	1.641	-0.831	0.000	1.839
CHELPG
AIM
ESP

	x	y	z
x	9.989	0.128	0.000
y	0.128	8.483	0.000
z	0.000	0.000	7.829

<r²>	166.592
(<r²>)^1/2	12.907

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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