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	hartrees
Energy at 0K	-556.703494
Energy at 298.15K	-556.714252
HF Energy	-556.703494
Nuclear repulsion energy	243.548428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	3007	32.90
2	A'	3095	2990	38.20
3	A'	3084	2980	46.96
4	A'	3034	2932	30.53
5	A'	3024	2922	41.26
6	A'	2608	2520	17.50
7	A'	1535	1483	9.18
8	A'	1518	1467	12.05
9	A'	1506	1455	0.26
10	A'	1447	1398	0.82
11	A'	1418	1370	11.74
12	A'	1258	1216	0.74
13	A'	1202	1162	47.52
14	A'	1068	1032	2.23
15	A'	948	916	0.82
16	A'	874	844	4.83
17	A'	818	790	2.32
18	A'	578	559	6.90
19	A'	397	383	1.04
20	A'	366	353	0.42
21	A'	300	290	0.20
22	A'	284	275	0.82
23	A"	3111	3006	35.36
24	A"	3105	3000	6.12
25	A"	3078	2975	1.74
26	A"	3018	2917	19.67
27	A"	1521	1469	9.65
28	A"	1502	1451	0.41
29	A"	1493	1443	0.03
30	A"	1418	1370	10.09
31	A"	1246	1204	3.91
32	A"	1055	1020	0.16
33	A"	979	946	0.01
34	A"	937	906	0.20
35	A"	402	389	0.17
36	A"	301	291	1.27
37	A"	282	273	0.03
38	A"	251	243	4.80
39	A"	203	196	14.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.356	-0.010	0.000
S2	-1.513	0.095	0.000
C3	0.838	1.446	0.000
C4	0.838	-0.734	1.262
C5	0.838	-0.734	-1.262
H6	-1.743	-1.238	0.000
H7	1.932	1.473	0.000
H8	0.490	1.984	-0.885
H9	0.490	1.984	0.885
H10	1.934	-0.760	1.288
H11	1.934	-0.760	-1.288
H12	0.487	-0.233	2.166
H13	0.484	-1.768	1.292
H14	0.487	-0.233	-2.166
H15	0.484	-1.768	-1.292

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8712	1.5345	1.5330	1.5330	2.4317	2.1648	2.1858	2.1858	2.1703	2.1703	2.1810	2.1851	2.1810	2.1851
S2	1.8712		2.7115	2.7941	2.7941	1.3530	3.7102	2.8913	2.8913	3.7769	3.7769	2.9656	3.0207	2.9656	3.0207
C3	1.5345	2.7115		2.5195	2.5195	3.7243	1.0943	1.0927	1.0927	2.7792	2.7792	2.7628	3.4823	2.7628	3.4823
C4	1.5330	2.7941	2.5195		2.5243	2.9174	2.7682	3.4814	2.7661	1.0960	2.7755	1.0916	1.0934	3.4821	2.7778
C5	1.5330	2.7941	2.5195	2.5243		2.9174	2.7682	2.7661	3.4814	2.7755	1.0960	3.4821	2.7778	1.0916	1.0934
H6	2.4317	1.3530	3.7243	2.9174	2.9174		4.5674	4.0187	4.0187	3.9253	3.9253	3.2671	2.6284	3.2671	2.6284
H7	2.1648	3.7102	1.0943	2.7682	2.7682	4.5674		1.7678	1.7678	2.5776	2.5776	3.1130	3.7780	3.1130	3.7780
H8	2.1858	2.8913	1.0927	3.4814	2.7661	4.0187	1.7678		1.7705	3.7859	3.1261	3.7711	4.3377	2.5598	3.7738
H9	2.1858	2.8913	1.0927	2.7661	3.4814	4.0187	1.7678	1.7705		3.1261	3.7859	2.5598	3.7738	3.7711	4.3377
H10	2.1703	3.7769	2.7792	1.0960	2.7755	3.9253	2.5776	3.7859	3.1261		2.5759	1.7725	1.7663	3.7814	3.1263
H11	2.1703	3.7769	2.7792	2.7755	1.0960	3.9253	2.5776	3.1261	3.7859	2.5759		3.7814	3.1263	1.7725	1.7663
H12	2.1810	2.9656	2.7628	1.0916	3.4821	3.2671	3.1130	3.7711	2.5598	1.7725	3.7814		1.7668	4.3314	3.7829
H13	2.1851	3.0207	3.4823	1.0934	2.7778	2.6284	3.7780	4.3377	3.7738	1.7663	3.1263	1.7668		3.7829	2.5832
H14	2.1810	2.9656	2.7628	3.4821	1.0916	3.2671	3.1130	2.5598	3.7711	3.7814	1.7725	4.3314	3.7829		1.7668
H15	2.1851	3.0207	3.4823	2.7778	1.0934	2.6284	3.7780	3.7738	4.3377	3.1263	1.7663	3.7829	2.5832	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.593	C1	C3	H7	109.744
C1	C3	H8	111.502	C1	C3	H9	111.502
C1	C4	H10	110.174	C1	C4	H12	111.293
C1	C4	H13	111.507	C1	C5	H11	110.174
C1	C5	H14	111.293	C1	C5	H15	111.507
S2	C1	C3	105.105	S2	C1	C4	109.932
S2	C1	C5	109.932	C3	C1	C4	110.443
C3	C1	C5	110.443	C4	C1	C5	110.838
H7	C3	H8	107.867	H7	C3	H9	107.867
H8	C3	H9	108.218	H10	C4	H12	108.242
H10	C4	H13	107.565	H11	C5	H14	108.242
H11	C5	H15	107.565	H12	C4	H13	107.917
H14	C5	H15	107.917

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

using model chemistry: B3LYPultrafine/6-311G*

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	-0.242
2	S	-0.106
3	C	-0.604
4	C	-0.564
5	C	-0.564
6	H	0.133
7	H	0.212
8	H	0.226
9	H	0.226
10	H	0.203
11	H	0.203
12	H	0.231
13	H	0.208
14	H	0.231
15	H	0.208

	x	y	z	Total
	1.684	-0.837	0.000	1.881
CHELPG
AIM
ESP

	x	y	z
x	11.038	0.037	0.000
y	0.037	9.334	0.000
z	0.000	0.000	8.655

<r²>	166.931
(<r²>)^1/2	12.920

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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