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	hartrees
Energy at 0K	-307.417307
Energy at 298.15K
HF Energy	-307.105323
Nuclear repulsion energy	238.651109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3785	3785	55.77
2	A	3172	3172	37.68
3	A	3164	3164	29.26
4	A	3158	3158	20.86
5	A	3134	3134	0.43
6	A	3097	3097	25.69
7	A	3086	3086	6.73
8	A	3080	3080	21.90
9	A	1843	1843	271.63
10	A	1547	1547	4.11
11	A	1538	1538	6.39
12	A	1533	1533	1.05
13	A	1511	1511	5.24
14	A	1451	1451	1.88
15	A	1416	1416	20.47
16	A	1396	1396	50.79
17	A	1349	1349	2.85
18	A	1317	1317	2.83
19	A	1282	1282	7.89
20	A	1224	1224	140.52
21	A	1136	1136	5.33
22	A	1102	1102	89.15
23	A	1068	1068	6.58
24	A	936	936	0.95
25	A	905	905	1.99
26	A	884	884	9.11
27	A	766	766	10.27
28	A	730	730	52.07
29	A	630	630	73.86
30	A	578	578	43.82
31	A	433	433	2.98
32	A	336	336	1.26
33	A	253	253	0.04
34	A	190	190	0.03
35	A	95	95	0.21
36	A	39	39	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	1.187	-0.147	0.074
C2	-0.234	-0.415	0.499
C3	-1.266	0.252	-0.422
C4	-2.699	-0.053	0.009
O5	1.481	1.179	0.123
O6	1.996	-0.977	-0.285
H7	-0.367	-1.497	0.514
H8	-0.362	-0.041	1.519
H9	-1.107	-0.096	-1.447
H10	-1.095	1.330	-0.425
H11	-3.419	0.426	-0.657
H12	-2.895	-1.127	-0.005
H13	-2.890	0.308	1.022
H14	2.400	1.255	-0.178

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5073	2.5341	3.8874	1.3594	1.2136	2.1051	2.1212	2.7527	2.7635	4.6980	4.1983	4.2096	1.8714
C2	1.5073		1.5359	2.5392	2.3718	2.4302	1.0899	1.0938	2.1570	2.1546	3.4908	2.8000	2.8012	3.1921
C3	2.5341	1.5359		1.5268	2.9501	3.4887	2.1776	2.1611	1.0938	1.0918	2.1722	2.1744	2.1733	3.8090
C4	3.8874	2.5392	1.5268		4.3591	4.7943	2.7888	2.7823	2.1574	2.1617	1.0910	1.0921	1.0923	5.2676
O5	1.3594	2.3718	2.9501	4.3591		2.2542	3.2758	2.6141	3.2846	2.6378	5.0179	4.9479	4.5459	0.9704
O6	1.2136	2.4302	3.4887	4.7943	2.2542		2.5487	3.1137	3.4288	3.8596	5.6059	4.9015	5.2182	2.2709
H7	2.1051	1.0899	2.1776	2.7888	3.2758	2.5487		1.7695	2.5210	3.0664	3.7920	2.6065	3.1428	3.9639
H8	2.1212	1.0938	2.1611	2.7823	2.6141	3.1137	1.7695		3.0586	2.4891	3.7807	3.1489	2.5990	3.4915
H9	2.7527	2.1570	1.0938	2.1574	3.2846	3.4288	2.5210	3.0586		1.7541	2.4977	2.5178	3.0715	3.9670
H10	2.7635	2.1546	1.0918	2.1617	2.6378	3.8596	3.0664	2.4891	1.7541		2.5039	3.0746	2.5216	3.5047
H11	4.6980	3.4908	2.1722	1.0910	5.0179	5.6059	3.7920	3.7807	2.4977	2.5039		1.7642	1.7643	5.8970
H12	4.1983	2.8000	2.1744	1.0921	4.9479	4.9015	2.6065	3.1489	2.5178	3.0746	1.7642		1.7644	5.8089
H13	4.2096	2.8012	2.1733	1.0923	4.5459	5.2182	3.1428	2.5990	3.0715	2.5216	1.7643	1.7644		5.5060
H14	1.8714	3.1921	3.8090	5.2676	0.9704	2.2709	3.9639	3.4915	3.9670	3.5047	5.8970	5.8089	5.5060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.746	C1	C2	H7	107.194
C1	C2	H8	108.223	C1	O5	H14	105.665
C2	C1	O5	111.549	C2	C1	O6	126.202
C2	C3	C4	112.004	C2	C3	H9	109.059
C2	C3	H10	108.985	C3	C2	H7	110.907
C3	C2	H8	109.374	C3	C4	H11	111.053
C3	C4	H12	111.166	C3	C4	H13	111.064
C4	C3	H9	109.713	C4	C3	H10	110.175
O5	C1	O6	122.247	H7	C2	H8	108.255
H9	C3	H10	106.757	H11	C4	H12	107.821
H11	C4	H13	107.823	H12	C4	H13	107.757

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C4H8O2 (Butanoic acid)

using model chemistry: B2PLYP=FULLultrafine/6-31G**

States and conformations

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