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	hartrees
Energy at 0K	-307.237447
Energy at 298.15K	-307.246934
HF Energy	-305.997273
Nuclear repulsion energy	240.577506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3782	3590	76.29
2	A	3177	3016	18.79
3	A	3170	3010	22.06
4	A	3163	3003	16.91
5	A	3131	2973	1.22
6	A	3122	2964	13.81
7	A	3101	2944	11.04
8	A	3091	2934	17.65
9	A	1835	1742	260.07
10	A	1533	1456	8.18
11	A	1528	1451	8.51
12	A	1520	1443	2.57
13	A	1502	1426	8.94
14	A	1426	1354	5.20
15	A	1408	1336	69.78
16	A	1385	1315	15.92
17	A	1342	1274	4.69
18	A	1296	1230	0.53
19	A	1271	1206	9.93
20	A	1212	1150	140.90
21	A	1134	1077	8.43
22	A	1093	1037	54.66
23	A	1084	1030	41.29
24	A	944	896	3.66
25	A	908	862	0.62
26	A	892	847	10.63
27	A	768	729	9.07
28	A	759	721	25.71
29	A	632	600	75.12
30	A	592	562	50.75
31	A	436	414	2.59
32	A	333	316	0.98
33	A	264	250	0.02
34	A	184	175	0.06
35	A	95	91	0.32
36	A	36	34	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	1.156	-0.128	0.116
C2	-0.240	-0.145	0.641
C3	-1.235	0.053	-0.498
C4	-2.666	0.020	0.001
O5	1.623	1.134	-0.018
O6	1.801	-1.095	-0.207
H7	-0.407	-1.105	1.115
H8	-0.364	0.644	1.375
H9	-1.080	-0.727	-1.238
H10	-1.031	1.003	-0.985
H11	-3.370	0.156	-0.814
H12	-2.885	-0.931	0.478
H13	-2.839	0.807	0.729
H14	2.503	1.043	-0.409

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4918	2.4753	3.8267	1.3528	1.2062	2.0963	2.1196	2.6812	2.6969	4.6290	4.1361	4.1486	1.8606
C2	1.4918		1.5251	2.5143	2.3542	2.4057	1.0838	1.0852	2.1384	2.1414	3.4641	2.7640	2.7689	3.1685
C3	2.4753	1.5251		1.5157	3.0930	3.2588	2.1516	2.1490	1.0868	1.0862	2.1603	2.1551	2.1554	3.8681
C4	3.8267	2.5143	1.5157		4.4314	4.6085	2.7590	2.7535	2.1469	2.1473	1.0849	1.0861	1.0862	5.2855
O5	1.3528	2.3542	3.0930	4.4314		2.2446	3.2279	2.4757	3.5008	2.8274	5.1493	4.9834	4.5360	0.9675
O6	1.2062	2.4057	3.2588	4.6085	2.2446		2.5730	3.1960	3.0811	3.6088	5.3541	4.7387	5.1011	2.2594
H7	2.0963	1.0838	2.1516	2.7590	3.2279	2.5730		1.7694	2.4760	3.0401	3.7536	2.5649	3.1178	3.9247
H8	2.1196	1.0852	2.1490	2.7535	2.4757	3.1960	1.7694		3.0370	2.4791	3.7507	3.1055	2.5636	3.4003
H9	2.6812	2.1384	1.0868	2.1469	3.5008	3.0811	2.4760	3.0370		1.7488	2.4910	2.4996	3.0525	4.0812
H10	2.6969	2.1414	1.0862	2.1473	2.8274	3.6088	3.0401	2.4791	1.7488		2.4932	3.0525	2.4993	3.5811
H11	4.6290	3.4641	2.1603	1.0849	5.1493	5.3541	3.7536	3.7507	2.4910	2.4932		1.7565	1.7565	5.9533
H12	4.1361	2.7640	2.1551	1.0861	4.9834	4.7387	2.5649	3.1055	2.4996	3.0525	1.7565		1.7558	5.8067
H13	4.1486	2.7689	2.1554	1.0862	4.5360	5.1011	3.1178	2.5636	3.0525	2.4993	1.7565	1.7558		5.4673
H14	1.8606	3.1685	3.8681	5.2855	0.9675	2.2594	3.9247	3.4003	4.0812	3.5811	5.9533	5.8067	5.4673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.263	C1	C2	H7	107.912
C1	C2	H8	109.661	C1	O5	H14	105.411
C2	C1	O5	111.616	C2	C1	O6	125.839
C2	C3	C4	111.555	C2	C3	H9	108.759
C2	C3	H10	109.019	C3	C2	H7	109.972
C3	C2	H8	109.680	C3	C4	H11	111.265
C3	C4	H12	110.771	C3	C4	H13	110.791
C4	C3	H9	110.074	C4	C3	H10	110.141
O5	C1	O6	122.490	H7	C2	H8	109.325
H9	C3	H10	107.178	H11	C4	H12	108.011
H11	C4	H13	108.014	H12	C4	H13	107.857

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

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

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