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	hartrees
Energy at 0K	-305.600493
Energy at 298.15K
HF Energy	-305.390480
Nuclear repulsion energy	237.135283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3491	3491	15.93
2	A	3172	3172	26.69
3	A	3151	3151	3.86
4	A	3142	3142	30.47
5	A	3129	3129	12.60
6	A	3097	3097	18.41
7	A	3085	3085	1.88
8	A	3072	3072	19.40
9	A	1767	1767	183.10
10	A	1592	1592	6.93
11	A	1588	1588	8.10
12	A	1580	1580	2.24
13	A	1549	1549	5.08
14	A	1483	1483	4.12
15	A	1419	1419	1.44
16	A	1400	1400	24.34
17	A	1363	1363	11.34
18	A	1351	1351	2.11
19	A	1313	1313	0.41
20	A	1204	1204	58.70
21	A	1154	1154	12.91
22	A	1082	1082	167.53
23	A	1033	1033	18.55
24	A	927	927	3.93
25	A	922	922	3.66
26	A	853	853	15.55
27	A	781	781	7.28
28	A	701	701	70.06
29	A	616	616	86.51
30	A	563	563	46.50
31	A	425	425	2.70
32	A	346	346	1.50
33	A	251	251	0.04
34	A	204	204	0.07
35	A	102	102	0.08
36	A	62	62	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.194	-0.165	0.059
C2	-0.225	-0.539	0.417
C3	-1.258	0.294	-0.380
C4	-2.703	-0.077	0.009
O5	1.352	1.216	0.155
O6	2.116	-0.906	-0.272
H7	-0.346	-1.606	0.226
H8	-0.370	-0.352	1.487
H9	-1.107	0.123	-1.451
H10	-1.066	1.351	-0.183
H11	-3.422	0.520	-0.559
H12	-2.899	-1.135	-0.195
H13	-2.872	0.103	1.075
H14	2.291	1.435	-0.093

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5107	2.5328	3.8985	1.3929	1.2289	2.1160	2.1262	2.7673	2.7313	4.7073	4.2139	4.1998	1.9453
C2	1.5107		1.5479	2.5536	2.3735	2.4682	1.0910	1.0956	2.1693	2.1532	3.5064	2.8070	2.8021	3.2381
C3	2.5328	1.5479		1.5420	2.8187	3.5829	2.1932	2.1661	1.0950	1.0913	2.1833	2.1837	2.1813	3.7386
C4	3.8985	2.5536	1.5420		4.2586	4.8981	2.8179	2.7760	2.1718	2.1812	1.0935	1.0943	1.0945	5.2190
O5	1.3929	2.3735	2.8187	4.2586		2.2959	3.2940	2.6826	3.1338	2.4445	4.8767	4.8697	4.4636	0.9960
O6	1.2289	2.4682	3.5829	4.8981	2.2959		2.6077	3.0956	3.5831	3.9018	5.7261	5.0207	5.2647	2.3544
H7	2.1160	1.0910	2.1932	2.8179	3.2940	2.6077		1.7785	2.5261	3.0703	3.8209	2.6300	3.1661	4.0376
H8	2.1262	1.0956	2.1661	2.7760	2.6826	3.0956	1.7785		3.0661	2.4847	3.7766	3.1366	2.5767	3.5736
H9	2.7673	2.1693	1.0950	2.1718	3.1338	3.5831	2.5261	3.0661		1.7649	2.5123	2.5232	3.0811	3.8874
H10	2.7313	2.1532	1.0913	2.1812	2.4445	3.9018	3.0703	2.4847	1.7649		2.5266	3.0881	2.5303	3.3588
H11	4.7073	3.5064	2.1833	1.0935	4.8767	5.7261	3.8209	3.7766	2.5123	2.5266		1.7731	1.7732	5.8045
H12	4.2139	2.8070	2.1837	1.0943	4.8697	5.0207	2.6300	3.1366	2.5232	3.0881	1.7731		1.7737	5.7918
H13	4.1998	2.8021	2.1813	1.0945	4.4636	5.2647	3.1661	2.5767	3.0811	2.5303	1.7732	1.7737		5.4585
H14	1.9453	3.2381	3.7386	5.2190	0.9960	2.3544	4.0376	3.5736	3.8874	3.3588	5.8045	5.7918	5.4585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.797	C1	C2	H7	107.746
C1	C2	H8	108.278	C1	O5	H14	107.888
C2	C1	O5	109.590	C2	C1	O6	128.268
C2	C3	C4	111.462	C2	C3	H9	109.127
C2	C3	H10	108.092	C3	C2	H7	111.243
C3	C2	H8	108.849	C3	C4	H11	110.718
C3	C4	H12	110.703	C3	C4	H13	110.508
C4	C3	H9	109.724	C4	C3	H10	110.678
O5	C1	O6	122.142	H7	C2	H8	108.845
H9	C3	H10	107.659	H11	C4	H12	108.284
H11	C4	H13	108.273	H12	C4	H13	108.266

All results from a given calculation for C₄H₈O₂ (Butanoic acid)

using model chemistry: B2PLYP=FULLultrafine/3-21G

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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All results from a given calculation for C4H8O2 (Butanoic acid)

using model chemistry: B2PLYP=FULLultrafine/3-21G

States and conformations

All results from a given calculation for C₄H₈O₂ (Butanoic acid)