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	hartrees
Energy at 0K	-306.994151
Energy at 298.15K	-307.003591
HF Energy	-305.962795
Nuclear repulsion energy	238.752538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3847	3670	59.76
2	A	3144	3000	33.08
3	A	3128	2984	33.23
4	A	3123	2980	30.73
5	A	3102	2960	0.12
6	A	3075	2934	20.69
7	A	3058	2918	11.83
8	A	3048	2908	25.67
9	A	1863	1777	293.35
10	A	1531	1460	5.97
11	A	1522	1452	6.94
12	A	1517	1447	1.31
13	A	1502	1433	6.77
14	A	1444	1378	7.88
15	A	1425	1360	25.11
16	A	1403	1339	29.73
17	A	1346	1284	1.84
18	A	1312	1252	0.34
19	A	1286	1227	39.28
20	A	1239	1183	139.21
21	A	1138	1086	3.68
22	A	1106	1055	68.68
23	A	1077	1027	8.73
24	A	940	897	1.58
25	A	906	864	1.28
26	A	888	847	8.88
27	A	763	728	9.34
28	A	730	697	36.15
29	A	620	592	70.09
30	A	574	548	60.71
31	A	435	415	2.17
32	A	335	319	1.32
33	A	245	234	0.02
34	A	189	181	0.03
35	A	92	88	0.20
36	A	39	38	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.188	-0.148	0.076
C2	-0.235	-0.397	0.521
C3	-1.261	0.249	-0.427
C4	-2.700	-0.050	0.004
O5	1.497	1.172	0.116
O6	1.973	-0.986	-0.290
H7	-0.378	-1.481	0.564
H8	-0.359	0.014	1.531
H9	-1.092	-0.129	-1.444
H10	-1.091	1.331	-0.453
H11	-3.419	0.413	-0.681
H12	-2.888	-1.131	0.014
H13	-2.893	0.337	1.012
H14	2.407	1.234	-0.197

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5118	2.5312	3.8902	1.3563	1.2051	2.1134	2.1295	2.7410	2.7685	4.7029	4.1934	4.2149	1.8630
C2	1.5118		1.5382	2.5423	2.3720	2.4248	1.0940	1.0974	2.1604	2.1607	3.4984	2.7985	2.8007	3.1871
C3	2.5312	1.5382		1.5318	2.9584	3.4642	2.1800	2.1679	1.0983	1.0958	2.1798	2.1785	2.1773	3.8048
C4	3.8902	2.5423	1.5318		4.3729	4.7750	2.7846	2.7959	2.1650	2.1690	1.0957	1.0968	1.0970	5.2700
O5	1.3563	2.3720	2.9584	4.3729		2.2469	3.2793	2.6051	3.2912	2.6551	5.0382	4.9540	4.5574	0.9644
O6	1.2051	2.4248	3.4642	4.7750	2.2469		2.5494	3.1226	3.3860	3.8454	5.5846	4.8728	5.2079	2.2641
H7	2.1134	1.0940	2.1800	2.7846	3.2793	2.5494		1.7803	2.5240	3.0743	3.7929	2.5934	3.1356	3.9630
H8	2.1295	1.0974	2.1679	2.7959	2.6051	3.1226	1.7803		3.0673	2.4916	3.7972	3.1631	2.6068	3.4820
H9	2.7410	2.1604	1.0983	2.1650	3.2912	3.3860	2.5240	3.0673		1.7644	2.5079	2.5211	3.0806	3.9573
H10	2.7685	2.1607	1.0958	2.1690	2.6551	3.8454	3.0743	2.4916	1.7644		2.5130	3.0834	2.5257	3.5092
H11	4.7029	3.4984	2.1798	1.0957	5.0382	5.5846	3.7929	3.7972	2.5079	2.5130		1.7742	1.7746	5.9040
H12	4.1934	2.7985	2.1785	1.0968	4.9540	4.8728	2.5934	3.1631	2.5211	3.0834	1.7742		1.7747	5.8031
H13	4.2149	2.8007	2.1773	1.0970	4.5574	5.2079	3.1356	2.6068	3.0806	2.5257	1.7746	1.7747		5.5095
H14	1.8630	3.1871	3.8048	5.2700	0.9644	2.2641	3.9630	3.4820	3.9573	3.5092	5.9040	5.8031	5.5095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.176	C1	C2	H7	107.313
C1	C2	H8	108.356	C1	O5	H14	105.541
C2	C1	O5	111.478	C2	C1	O6	126.005
C2	C3	C4	111.809	C2	C3	H9	108.906
C2	C3	H10	109.069	C3	C2	H7	110.696
C3	C2	H8	109.538	C3	C4	H11	111.025
C3	C4	H12	110.858	C3	C4	H13	110.755
C4	C3	H9	109.704	C4	C3	H10	110.167
O5	C1	O6	122.512	H7	C2	H8	108.659
H9	C3	H10	107.060	H11	C4	H12	108.037
H11	C4	H13	108.060	H12	C4	H13	107.984

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

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

using model chemistry: QCISD/6-311G**

States and conformations

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