(CH3)3CO2

Formula: C₄H₉O₂
Molecular weight: 89.1131
IUPAC Standard InChI: InChI=1S/C4H9O2/c1-4(2,3)6-5/h1-3H3
IUPAC Standard InChIKey: YKTNISGZEGZHIS-UHFFFAOYSA-N
CAS Registry Number: 3395-62-8
Chemical structure:
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Vibrational and/or electronic energy levels

State: ?

Energy (cm^-1)	Med.	λ_min (nm)	λ_max (nm)	References


T_x = 41700	gas	210	300	Anastasi, Smith, et al., 1978

State: A

Energy (cm^-1)	Med.	References


T_o = 7800 ± 90	gas	Clifford, Wenthold, et al., 1998

Vib. sym.	Approximate type of mode	cm^-1	Med.	Method	References


a'	OO stretch	930 ± 90	gas	PE	Clifford, Wenthold, et al., 1998
		240 ± 90	gas	PE	Clifford, Wenthold, et al., 1998

State: X

Approximate type of mode	cm^-1		Med.	Method	References


CH₃ rock	1187 ± 2	vs	Ar	IR	Chettur and Snelson, 1987
CH₃ rock	1139 ± 2	m	Ar	IR	Chettur and Snelson, 1987
OO stretch	1130 ± 90		gas	PE	Clifford, Wenthold, et al., 1998
OO stretch	1124 ± 2	s	Ar	IR	Chettur and Snelson, 1987
CC stretch	808 ± 2	m s	Ar	IR	Chettur and Snelson, 1987
	760 ± 2		gas	IR	Parkes and Donovan, 1975
CO stretch	730 ± 2	m	Ar	IR	Chettur and Snelson, 1987
	693.7 ± 0.5		gas	IR	Parkes and Donovan, 1975
Skel. bend	539 ± 2	m s	Ar	IR	Chettur and Snelson, 1987
Skel. bend	403 ± 2	w m	Ar	IR	Chettur and Snelson, 1987
Skel. bend	361 ± 2	m	Ar	IR	Chettur and Snelson, 1987
Skel. bend	337 ± 2	m	Ar	IR	Chettur and Snelson, 1987
	245 ± 90		gas	PE	Clifford, Wenthold, et al., 1998

Additional references: Jacox, 1994, page 421; Jacox, 2003, page 394

Notes

Weak

Medium

Strong

Very strong

Energy separation between the v = 0 levels of the excited and electronic ground states.

Energy separation between the band maximum of the excited electronic state and the v = 0 level of the ground state.

References

Go To: Top, Vibrational and/or electronic energy levels, Notes

Anastasi, Smith, et al., 1978
Anastasi, C.; Smith, I.W.M.; Parkes, D.A., J. Chem. Soc., 1978, Faraday Trans. 1 74, 1693. [all data]

Clifford, Wenthold, et al., 1998
Clifford, E.P.; Wenthold, P.G.; Gareyev, R.; Lineberger, W.C.; DePuy, C.H.; Bierbaum, V.M.; Ellison, G.B., Photoelectron spectroscopy, gas phase acidity, and thermochemistry of tert-butyl hydroperoxide: Mechanisms for the rearrangement of peroxyl radicals, J. Chem. Phys., 1998, 109, 23, 10293, https://doi.org/10.1063/1.477725 . [all data]

Chettur and Snelson, 1987
Chettur, G.; Snelson, A., Alkylperoxy and alkyl radicals. 5. IR spectra and UV photolysis of tert-butylperoxy radicals in argon plus oxygen matrixes, J. Phys. Chem., 1987, 91, 23, 5873, https://doi.org/10.1021/j100307a012 . [all data]

Parkes and Donovan, 1975
Parkes, D.A.; Donovan, R.J., Infrared absorption spectrum of t-butylperoxy radicals in the gas phase, Chem. Phys. Lett., 1975, 36, 2, 211, https://doi.org/10.1016/0009-2614(75)87017-5 . [all data]

Jacox, 1994
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [all data]

Jacox, 2003
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement B, J. Phys. Chem. Ref. Data, 2003, 32, 1, 1-441, https://doi.org/10.1063/1.1497629 . [all data]

Notes

Go To: Top, Vibrational and/or electronic energy levels, References

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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