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	hartrees
Energy at 0K	-307.536356
Energy at 298.15K
HF Energy	-307.178789
Nuclear repulsion energy	238.910240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3787	3787	62.42
2	A	3143	3143	32.88
3	A	3128	3128	32.87
4	A	3123	3123	29.71
5	A	3099	3099	0.08
6	A	3074	3074	22.84
7	A	3057	3057	11.44
8	A	3050	3050	23.90
9	A	1826	1826	294.57
10	A	1525	1525	7.60
11	A	1515	1515	8.40
12	A	1511	1511	1.34
13	A	1493	1493	6.67
14	A	1429	1429	3.52
15	A	1401	1401	17.57
16	A	1382	1382	41.42
17	A	1339	1339	3.06
18	A	1305	1305	0.96
19	A	1273	1273	18.66
20	A	1218	1218	141.92
21	A	1127	1127	5.68
22	A	1091	1091	94.02
23	A	1061	1061	8.30
24	A	929	929	1.31
25	A	902	902	1.90
26	A	880	880	11.35
27	A	765	765	9.24
28	A	732	732	39.35
29	A	624	624	73.63
30	A	580	580	50.29
31	A	434	434	2.44
32	A	333	333	1.09
33	A	247	247	0.03
34	A	188	188	0.02
35	A	93	93	0.22
36	A	35	35	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.185	-0.147	0.080
C2	-0.234	-0.378	0.532
C3	-1.261	0.224	-0.441
C4	-2.698	-0.040	0.008
O5	1.507	1.172	0.108
O6	1.963	-0.994	-0.285
H7	-0.374	-1.456	0.621
H8	-0.362	0.074	1.520
H9	-1.101	-0.203	-1.436
H10	-1.084	1.298	-0.524
H11	-3.414	0.390	-0.696
H12	-2.898	-1.112	0.077
H13	-2.888	0.400	0.990
H14	2.417	1.229	-0.214

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5070	2.5282	3.8847	1.3578	1.2065	2.1061	2.1242	2.7435	2.7570	4.6942	4.1953	4.2090	1.8703
C2	1.5070		1.5368	2.5410	2.3693	2.4232	1.0903	1.0938	2.1568	2.1555	3.4933	2.8000	2.8033	3.1887
C3	2.5282	1.5368		1.5279	2.9770	3.4495	2.1760	2.1620	1.0944	1.0923	2.1738	2.1751	2.1741	3.8198
C4	3.8847	2.5410	1.5279		4.3768	4.7660	2.7894	2.7845	2.1588	2.1627	1.0919	1.0930	1.0932	5.2744
O5	1.3578	2.3693	2.9770	4.3768		2.2477	3.2719	2.5867	3.3279	2.6697	5.0466	4.9618	4.5485	0.9671
O6	1.2065	2.4232	3.4495	4.7660	2.2477		2.5484	3.1302	3.3668	3.8199	5.5665	4.8754	5.2056	2.2699
H7	2.1061	1.0903	2.1760	2.7894	3.2719	2.5484		1.7736	2.5156	3.0659	3.7920	2.6047	3.1466	3.9617
H8	2.1242	1.0938	2.1620	2.7845	2.5867	3.1302	1.7736		3.0588	2.4895	3.7842	3.1493	2.6015	3.4730
H9	2.7435	2.1568	1.0944	2.1588	3.3279	3.3668	2.5156	3.0588		1.7566	2.4994	2.5186	3.0731	3.9900
H10	2.7570	2.1555	1.0923	2.1627	2.6697	3.8199	3.0659	2.4895	1.7566		2.5064	3.0759	2.5210	3.5153
H11	4.6942	3.4933	2.1738	1.0919	5.0466	5.5665	3.7920	3.7842	2.4994	2.5064		1.7659	1.7663	5.9103
H12	4.1953	2.8000	2.1751	1.0930	4.9618	4.8754	2.6047	3.1493	2.5186	3.0759	1.7659		1.7667	5.8149
H13	4.2090	2.8033	2.1741	1.0932	4.5485	5.2056	3.1466	2.6015	3.0731	2.5210	1.7663	1.7667		5.5028
H14	1.8703	3.1887	3.8198	5.2744	0.9671	2.2699	3.9617	3.4730	3.9900	3.5153	5.9103	5.8149	5.5028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.318	C1	C2	H7	107.276
C1	C2	H8	108.472	C1	O5	H14	105.886
C2	C1	O5	111.486	C2	C1	O6	126.157
C2	C3	C4	112.015	C2	C3	H9	108.947
C2	C3	H10	108.967	C3	C2	H7	110.698
C3	C2	H8	109.381	C3	C4	H11	111.055
C3	C4	H12	111.093	C3	C4	H13	111.001
C4	C3	H9	109.721	C4	C3	H10	110.151
O5	C1	O6	122.349	H7	C2	H8	108.593
H9	C3	H10	106.897	H11	C4	H12	107.847
H11	C4	H13	107.866	H12	C4	H13	107.830

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-311G**

States and conformations

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