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	hartrees
Energy at 0K	-556.564348
Energy at 298.15K	-556.574994
HF Energy	-556.564348
Nuclear repulsion energy	242.893895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3080	3027	31.96
2	A'	3063	3010	34.02
3	A'	3050	2998	54.15
4	A'	2988	2936	34.16
5	A'	2976	2925	52.29
6	A'	2634	2589	17.68
7	A'	1493	1467	8.53
8	A'	1478	1452	10.15
9	A'	1463	1438	0.30
10	A'	1408	1383	0.61
11	A'	1376	1352	9.36
12	A'	1228	1207	1.52
13	A'	1168	1148	44.73
14	A'	1041	1023	1.45
15	A'	923	907	0.45
16	A'	863	848	3.81
17	A'	800	786	2.69
18	A'	563	554	7.43
19	A'	392	385	1.32
20	A'	362	355	0.50
21	A'	294	289	0.33
22	A'	279	274	0.73
23	A"	3079	3026	35.88
24	A"	3074	3021	5.09
25	A"	3045	2992	1.03
26	A"	2971	2920	30.09
27	A"	1480	1455	9.31
28	A"	1459	1434	0.11
29	A"	1452	1427	0.01
30	A"	1376	1352	9.94
31	A"	1216	1195	4.24
32	A"	1030	1012	0.08
33	A"	953	936	0.02
34	A"	916	900	0.01
35	A"	398	391	0.50
36	A"	297	292	1.89
37	A"	280	275	0.01
38	A"	244	240	5.67
39	A"	202	199	10.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.357	-0.007	0.000
S2	-1.517	0.090	0.000
C3	0.840	1.454	0.000
C4	0.840	-0.735	1.265
C5	0.840	-0.735	-1.265
H6	-1.730	-1.245	0.000
H7	1.940	1.473	0.000
H8	0.488	1.990	-0.892
H9	0.488	1.990	0.892
H10	1.941	-0.756	1.285
H11	1.941	-0.756	-1.285
H12	0.483	-0.229	2.171
H13	0.483	-1.774	1.287
H14	0.483	-0.229	-2.171
H15	0.483	-1.774	-1.287

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8765	1.5391	1.5373	1.5373	2.4266	2.1675	2.1911	2.1911	2.1732	2.1732	2.1860	2.1892	2.1860	2.1892
S2	1.8765		2.7231	2.7996	2.7996	1.3520	3.7231	2.9023	2.9023	3.7853	3.7853	2.9692	3.0220	2.9692	3.0220
C3	1.5391	2.7231		2.5280	2.5280	3.7270	1.0997	1.0983	1.0983	2.7833	2.7833	2.7701	3.4931	2.7701	3.4931
C4	1.5373	2.7996	2.5280		2.5303	2.9102	2.7723	3.4927	2.7725	1.1015	2.7782	1.0971	1.0989	3.4914	2.7787
C5	1.5373	2.7996	2.5280	2.5303		2.9102	2.7723	2.7725	3.4927	2.7782	1.1015	3.4914	2.7787	1.0971	1.0989
H6	2.4266	1.3520	3.7270	2.9102	2.9102		4.5671	4.0223	4.0223	3.9210	3.9210	3.2627	2.6147	3.2627	2.6147
H7	2.1675	3.7231	1.0997	2.7723	2.7723	4.5671		1.7801	1.7801	2.5731	2.5731	3.1199	3.7845	3.1199	3.7845
H8	2.1911	2.9023	1.0983	3.4927	2.7725	4.0223	1.7801		1.7833	3.7933	3.1311	3.7821	4.3487	2.5614	3.7843
H9	2.1911	2.9023	1.0983	2.7725	3.4927	4.0223	1.7801	1.7833		3.1311	3.7933	2.5614	3.7843	3.7821	4.3487
H10	2.1732	3.7853	2.7833	1.1015	2.7782	3.9210	2.5731	3.7933	3.1311		2.5709	1.7853	1.7785	3.7882	3.1275
H11	2.1732	3.7853	2.7833	2.7782	1.1015	3.9210	2.5731	3.1311	3.7933	2.5709		3.7882	3.1275	1.7853	1.7785
H12	2.1860	2.9692	2.7701	1.0971	3.4914	3.2627	3.1199	3.7821	2.5614	1.7853	3.7882		1.7796	4.3420	3.7874
H13	2.1892	3.0220	3.4931	1.0989	2.7787	2.6147	3.7845	4.3487	3.7843	1.7785	3.1275	1.7796		3.7874	2.5742
H14	2.1860	2.9692	2.7701	3.4914	1.0971	3.2627	3.1199	2.5614	3.7821	3.7882	1.7853	4.3420	3.7874		1.7796
H15	2.1892	3.0220	3.4931	2.7787	1.0989	2.6147	3.7845	3.7843	4.3487	3.1275	1.7785	3.7874	2.5742	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.100	C1	C3	H7	109.318
C1	C3	H8	111.265	C1	C3	H9	111.265
C1	C4	H10	109.781	C1	C4	H12	111.049
C1	C4	H13	111.201	C1	C5	H11	109.781
C1	C5	H14	111.049	C1	C5	H15	111.201
S2	C1	C3	105.313	S2	C1	C4	109.793
S2	C1	C5	109.793	C3	C1	C4	110.519
C3	C1	C5	110.519	C4	C1	C5	110.765
H7	C3	H8	108.166	H7	C3	H9	108.166
H8	C3	H9	108.562	H10	C4	H12	108.589
H10	C4	H13	107.856	H11	C5	H14	108.589
H11	C5	H15	107.856	H12	C4	H13	108.268
H14	C5	H15	108.268

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

using model chemistry: B97D3/6-31+G**

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	0.202
2	S	-0.056
3	C	-0.523
4	C	-0.566
5	C	-0.566
6	H	0.055
7	H	0.160
8	H	0.168
9	H	0.168
10	H	0.152
11	H	0.152
12	H	0.171
13	H	0.155
14	H	0.171
15	H	0.155

	x	y	z	Total
	1.674	-0.778	0.000	1.845
CHELPG
AIM
ESP

	x	y	z
x	11.710	0.074	0.000
y	0.074	10.083	0.000
z	0.000	0.000	10.143

<r²>	167.416
(<r²>)^1/2	12.939

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

using model chemistry: B97D3/6-31+G**

States and conformations

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