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	hartrees
Energy at 0K	-304.790114
Energy at 298.15K	-304.799628
HF Energy	-304.169036
Nuclear repulsion energy	236.240222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3499	3340	17.07
2	A	3181	3038	28.10
3	A	3161	3018	2.19
4	A	3157	3014	26.86
5	A	3146	3004	10.73
6	A	3107	2966	16.69
7	A	3096	2956	3.54
8	A	3081	2942	17.24
9	A	1746	1667	142.59
10	A	1606	1534	5.83
11	A	1603	1530	7.06
12	A	1597	1525	1.82
13	A	1568	1497	4.73
14	A	1495	1428	3.49
15	A	1430	1366	1.26
16	A	1409	1345	24.53
17	A	1371	1309	13.21
18	A	1359	1297	1.73
19	A	1324	1264	0.11
20	A	1211	1156	52.67
21	A	1160	1107	12.81
22	A	1084	1035	174.51
23	A	1034	987	24.45
24	A	932	890	7.64
25	A	924	882	1.16
26	A	850	812	19.41
27	A	781	745	5.34
28	A	696	664	62.08
29	A	615	587	96.94
30	A	567	541	47.16
31	A	427	407	2.25
32	A	346	331	1.58
33	A	255	243	0.05
34	A	203	194	0.13
35	A	103	98	0.05
36	A	66	63	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.196	-0.166	0.063
C2	-0.228	-0.525	0.439
C3	-1.260	0.290	-0.386
C4	-2.712	-0.077	0.004
O5	1.365	1.223	0.152
O6	2.113	-0.922	-0.280
H7	-0.352	-1.599	0.272
H8	-0.371	-0.311	1.505
H9	-1.102	0.091	-1.453
H10	-1.070	1.352	-0.213
H11	-3.429	0.506	-0.584
H12	-2.901	-1.141	-0.177
H13	-2.886	0.129	1.066
H14	2.305	1.428	-0.111

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5157	2.5378	3.9094	1.4022	1.2365	2.1195	2.1343	2.7645	2.7415	4.7180	4.2179	4.2133	1.9494
C2	1.5157		1.5521	2.5615	2.3826	2.4802	1.0935	1.0967	2.1727	2.1582	3.5151	2.8112	2.8080	3.2449
C3	2.5378	1.5521		1.5475	2.8376	3.5852	2.1962	2.1736	1.0967	1.0928	2.1888	2.1871	2.1851	3.7518
C4	3.9094	2.5615	1.5475		4.2823	4.9062	2.8208	2.7908	2.1774	2.1876	1.0951	1.0956	1.0957	5.2387
O5	1.4022	2.3826	2.8376	4.2823		2.3121	3.3055	2.6829	3.1533	2.4660	4.9032	4.8885	4.4836	0.9965
O6	1.2365	2.4802	3.5852	4.9062	2.3121		2.6147	3.1185	3.5686	3.9122	5.7307	5.0192	5.2818	2.3638
H7	2.1195	1.0935	2.1962	2.8208	3.3055	2.6147		1.7829	2.5281	3.0754	3.8249	2.6281	3.1678	4.0453
H8	2.1343	1.0967	2.1736	2.7908	2.6829	3.1185	1.7829		3.0726	2.4908	3.7923	3.1492	2.5904	3.5765
H9	2.7645	2.1727	1.0967	2.1774	3.1533	3.5686	2.5281	3.0726		1.7686	2.5183	2.5260	3.0861	3.8976
H10	2.7415	2.1582	1.0928	2.1876	2.4660	3.9122	3.0754	2.4908	1.7686		2.5333	3.0933	2.5350	3.3770
H11	4.7180	3.5151	2.1888	1.0951	4.9032	5.7307	3.8249	3.7923	2.5183	2.5333		1.7770	1.7771	5.8264
H12	4.2179	2.8112	2.1871	1.0956	4.8885	5.0192	2.6281	3.1492	2.5260	3.0933	1.7770		1.7772	5.8051
H13	4.2133	2.8080	2.1851	1.0957	4.4836	5.2818	3.1678	2.5904	3.0861	2.5350	1.7771	1.7772		5.4780
H14	1.9494	3.2449	3.7518	5.2387	0.9965	2.3638	4.0453	3.5765	3.8976	3.3770	5.8264	5.8051	5.4780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.620	C1	C2	H7	107.541
C1	C2	H8	108.503	C1	O5	H14	107.508
C2	C1	O5	109.418	C2	C1	O6	128.332
C2	C3	C4	111.458	C2	C3	H9	109.006
C2	C3	H10	108.114	C3	C2	H7	111.039
C3	C2	H8	109.082	C3	C4	H11	110.677
C3	C4	H12	110.517	C3	C4	H13	110.352
C4	C3	H9	109.689	C4	C3	H10	110.719
O5	C1	O6	122.251	H7	C2	H8	108.984
H9	C3	H10	107.758	H11	C4	H12	108.419
H11	C4	H13	108.415	H12	C4	H13	108.388

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

using model chemistry: MP2=FULL/3-21G

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/3-21G

States and conformations

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