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	hartrees
Energy at 0K	-307.487636
Energy at 298.15K
HF Energy	-307.121401
Nuclear repulsion energy	239.255800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3778	3778	59.06
2	A	3159	3159	31.65
3	A	3150	3150	25.27
4	A	3145	3145	16.92
5	A	3118	3118	0.63
6	A	3088	3088	19.79
7	A	3073	3073	9.18
8	A	3069	3069	18.50
9	A	1840	1840	268.28
10	A	1531	1531	4.24
11	A	1522	1522	6.19
12	A	1516	1516	1.09
13	A	1494	1494	5.22
14	A	1431	1431	1.38
15	A	1400	1400	33.47
16	A	1387	1387	29.32
17	A	1340	1340	1.92
18	A	1305	1305	1.44
19	A	1273	1273	12.92
20	A	1217	1217	131.91
21	A	1128	1128	5.89
22	A	1091	1091	83.26
23	A	1065	1065	9.06
24	A	932	932	1.03
25	A	901	901	1.83
26	A	883	883	8.76
27	A	764	764	11.89
28	A	737	737	35.68
29	A	629	629	68.58
30	A	583	583	44.03
31	A	430	430	2.70
32	A	333	333	0.92
33	A	253	253	0.04
34	A	188	188	0.03
35	A	94	94	0.26
36	A	38	38	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	1.183	-0.146	0.081
C2	-0.233	-0.378	0.536
C3	-1.256	0.213	-0.445
C4	-2.692	-0.036	0.008
O5	1.496	1.172	0.108
O6	1.963	-0.989	-0.284
H7	-0.373	-1.454	0.638
H8	-0.363	0.084	1.518
H9	-1.098	-0.227	-1.434
H10	-1.073	1.285	-0.545
H11	-3.406	0.386	-0.700
H12	-2.898	-1.106	0.094
H13	-2.880	0.418	0.984
H14	2.405	1.232	-0.217

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5056	2.5208	3.8769	1.3553	1.2054	2.1076	2.1235	2.7392	2.7438	4.6856	4.1919	4.1998	1.8658
C2	1.5056		1.5356	2.5374	2.3617	2.4231	1.0899	1.0933	2.1565	2.1538	3.4898	2.7969	2.7995	3.1814
C3	2.5208	1.5356		1.5262	2.9666	3.4405	2.1756	2.1605	1.0939	1.0920	2.1722	2.1738	2.1726	3.8075
C4	3.8769	2.5374	1.5262		4.3600	4.7606	2.7898	2.7776	2.1581	2.1617	1.0913	1.0923	1.0925	5.2575
O5	1.3553	2.3617	2.9666	4.3600		2.2458	3.2668	2.5747	3.3265	2.6532	5.0307	4.9492	4.5259	0.9673
O6	1.2054	2.4231	3.4405	4.7606	2.2458		2.5543	3.1325	3.3578	3.8026	5.5586	4.8771	5.2003	2.2655
H7	2.1076	1.0899	2.1756	2.7898	3.2668	2.5543		1.7725	2.5147	3.0647	3.7917	2.6060	3.1478	3.9577
H8	2.1235	1.0933	2.1605	2.7776	2.5747	3.1325	1.7725		3.0579	2.4901	3.7778	3.1410	2.5939	3.4627
H9	2.7392	2.1565	1.0939	2.1581	3.3265	3.3578	2.5147	3.0579		1.7545	2.4986	2.5192	3.0720	3.9856
H10	2.7438	2.1538	1.0920	2.1617	2.6532	3.8026	3.0647	2.4901	1.7545		2.5057	3.0747	2.5204	3.4944
H11	4.6856	3.4898	2.1722	1.0913	5.0307	5.5586	3.7917	3.7778	2.4986	2.5057		1.7646	1.7649	5.8932
H12	4.1919	2.7969	2.1738	1.0923	4.9492	4.8771	2.6060	3.1410	2.5192	3.0747	1.7646		1.7646	5.8038
H13	4.1998	2.7995	2.1726	1.0925	4.5259	5.2003	3.1478	2.5939	3.0720	2.5204	1.7649	1.7646		5.4805
H14	1.8658	3.1814	3.8075	5.2575	0.9673	2.2655	3.9577	3.4627	3.9856	3.4944	5.8932	5.8038	5.4805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.969	C1	C2	H7	107.510
C1	C2	H8	108.547	C1	O5	H14	105.687
C2	C1	O5	111.176	C2	C1	O6	126.354
C2	C3	C4	111.939	C2	C3	H9	109.038
C2	C3	H10	108.936	C3	C2	H7	110.777
C3	C2	H8	109.387	C3	C4	H11	111.091
C3	C4	H12	111.148	C3	C4	H13	111.050
C4	C3	H9	109.810	C4	C3	H10	110.204
O5	C1	O6	122.463	H7	C2	H8	108.557
H9	C3	H10	106.769	H11	C4	H12	107.821
H11	C4	H13	107.839	H12	C4	H13	107.736

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

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

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(2df,p)

States and conformations

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