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	hartrees
Energy at 0K	-556.593958
Energy at 298.15K	-556.604578
HF Energy	-556.593958
Nuclear repulsion energy	240.757068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3023	28.91
2	A'	3120	3001	31.94
3	A'	3108	2990	51.48
4	A'	3042	2927	33.71
5	A'	3032	2917	42.37
6	A'	2515	2419	57.25
7	A'	1563	1504	9.48
8	A'	1549	1491	10.56
9	A'	1539	1481	0.88
10	A'	1474	1418	0.63
11	A'	1448	1393	13.44
12	A'	1282	1233	2.62
13	A'	1217	1171	59.60
14	A'	1078	1037	1.35
15	A'	958	921	0.75
16	A'	833	801	5.70
17	A'	809	779	4.54
18	A'	543	523	13.43
19	A'	379	364	1.61
20	A'	353	339	1.31
21	A'	281	271	0.70
22	A'	267	257	1.34
23	A"	3141	3022	41.16
24	A"	3137	3018	0.00
25	A"	3103	2985	2.00
26	A"	3028	2913	21.42
27	A"	1551	1493	8.43
28	A"	1536	1478	0.87
29	A"	1527	1469	0.00
30	A"	1449	1394	10.51
31	A"	1275	1227	8.12
32	A"	1070	1029	0.00
33	A"	996	959	0.02
34	A"	952	916	0.30
35	A"	387	372	0.92
36	A"	288	277	5.58
37	A"	267	257	0.00
38	A"	243	234	11.76
39	A"	217	209	10.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.392	-0.007	0.000
S2	-1.548	0.091	0.000
C3	0.854	1.460	0.000
C4	0.854	-0.737	1.270
C5	0.854	-0.737	-1.270
H6	-1.763	-1.269	0.000
H7	1.951	1.492	0.000
H8	0.493	1.986	-0.889
H9	0.493	1.986	0.889
H10	1.952	-0.759	1.302
H11	1.952	-0.759	-1.302
H12	0.488	-0.230	2.168
H13	0.495	-1.773	1.286
H14	0.488	-0.230	-2.168
H15	0.495	-1.773	-1.286

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9421	1.5375	1.5360	1.5360	2.4973	2.1628	2.1851	2.1851	2.1666	2.1666	2.1811	2.1869	2.1811	2.1869
S2	1.9421		2.7639	2.8399	2.8399	1.3769	3.7685	2.9238	2.9238	3.8294	3.8294	2.9909	3.0498	2.9909	3.0498
C3	1.5375	2.7639		2.5374	2.5374	3.7804	1.0974	1.0946	1.0946	2.7971	2.7971	2.7725	3.4971	2.7725	3.4971
C4	1.5360	2.8399	2.5374		2.5403	2.9569	2.7906	3.4943	2.7735	1.0987	2.7972	1.0937	1.0958	3.4941	2.7814
C5	1.5360	2.8399	2.5374	2.5403		2.9569	2.7906	2.7735	3.4943	2.7972	1.0987	3.4941	2.7814	1.0937	1.0958
H6	2.4973	1.3769	3.7804	2.9569	2.9569		4.6278	4.0594	4.0594	3.9694	3.9694	3.2932	2.6474	3.2932	2.6474
H7	2.1628	3.7685	1.0974	2.7906	2.7906	4.6278		1.7771	1.7771	2.6010	2.6010	3.1312	3.7990	3.1312	3.7990
H8	2.1851	2.9238	1.0946	3.4943	2.7735	4.0594	1.7771		1.7784	3.8035	3.1360	3.7758	4.3431	2.5587	3.7799
H9	2.1851	2.9238	1.0946	2.7735	3.4943	4.0594	1.7771	1.7784		3.1360	3.8035	2.5587	3.7799	3.7758	4.3431
H10	2.1666	3.8294	2.7971	1.0987	2.7972	3.9694	2.6010	3.8035	3.1360		2.6048	1.7806	1.7745	3.8030	3.1385
H11	2.1666	3.8294	2.7971	2.7972	1.0987	3.9694	2.6010	3.1360	3.8035	2.6048		3.8030	3.1385	1.7806	1.7745
H12	2.1811	2.9909	2.7725	1.0937	3.4941	3.2932	3.1312	3.7758	2.5587	1.7806	3.8030		1.7765	4.3351	3.7827
H13	2.1869	3.0498	3.4971	1.0958	2.7814	2.6474	3.7990	4.3431	3.7799	1.7745	3.1385	1.7765		3.7827	2.5726
H14	2.1811	2.9909	2.7725	3.4941	1.0937	3.2932	3.1312	2.5587	3.7758	3.8030	1.7806	4.3351	3.7827		1.7765
H15	2.1869	3.0498	3.4971	2.7814	1.0958	2.6474	3.7990	3.7799	4.3431	3.1385	1.7745	3.7827	2.5726	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.109	C1	C3	H7	109.189
C1	C3	H8	111.118	C1	C3	H9	111.118
C1	C4	H10	109.517	C1	C4	H12	110.958
C1	C4	H13	111.286	C1	C5	H11	109.517
C1	C5	H14	110.958	C1	C5	H15	111.286
S2	C1	C3	104.578	S2	C1	C4	108.915
S2	C1	C5	108.915	C3	C1	C4	111.293
C3	C1	C5	111.293	C4	C1	C5	111.563
H7	C3	H8	108.336	H7	C3	H9	108.336
H8	C3	H9	108.662	H10	C4	H12	108.614
H10	C4	H13	107.915	H11	C5	H14	108.614
H11	C5	H15	107.915	H12	C4	H13	108.461
H14	C5	H15	108.461

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

using model chemistry: TPSSh/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	-0.253
2	S	-0.008
3	C	-0.418
4	C	-0.405
5	C	-0.405
6	H	0.043
7	H	0.155
8	H	0.170
9	H	0.170
10	H	0.152
11	H	0.152
12	H	0.172
13	H	0.151
14	H	0.172
15	H	0.151

	x	y	z	Total
	2.056	-1.014	0.000	2.292
CHELPG
AIM
ESP

	x	y	z
x	10.348	0.192	0.000
y	0.192	8.566	0.000
z	0.000	0.000	7.597

<r²>	169.838
(<r²>)^1/2	13.032

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

using model chemistry: TPSSh/6-31G

States and conformations

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