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	hartrees
Energy at 0K	-307.434116
Energy at 298.15K
HF Energy	-307.117012
Nuclear repulsion energy	238.338294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3777	3777	68.31
2	A	3169	3169	26.04
3	A	3155	3155	31.91
4	A	3150	3150	30.09
5	A	3124	3124	0.66
6	A	3099	3099	19.72
7	A	3081	3081	12.30
8	A	3072	3072	27.72
9	A	1806	1806	336.06
10	A	1535	1535	7.80
11	A	1527	1527	9.24
12	A	1523	1523	1.41
13	A	1506	1506	6.26
14	A	1441	1441	3.08
15	A	1406	1406	17.42
16	A	1376	1376	62.59
17	A	1340	1340	6.41
18	A	1310	1310	6.20
19	A	1273	1273	4.51
20	A	1213	1213	134.63
21	A	1129	1129	6.40
22	A	1092	1092	110.97
23	A	1063	1063	6.12
24	A	930	930	1.92
25	A	904	904	2.07
26	A	883	883	12.08
27	A	764	764	5.04
28	A	733	733	38.42
29	A	621	621	83.69
30	A	579	579	51.76
31	A	432	432	3.10
32	A	333	333	1.33
33	A	249	249	0.03
34	A	187	187	0.10
35	A	91	91	0.35
36	A	28	28	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	1.177	-0.140	0.095
C2	-0.240	-0.289	0.582
C3	-1.262	0.161	-0.476
C4	-2.700	-0.016	0.011
O5	1.568	1.163	0.065
O6	1.909	-1.043	-0.264
H7	-0.389	-1.340	0.833
H8	-0.364	0.309	1.489
H9	-1.107	-0.420	-1.390
H10	-1.079	1.208	-0.727
H11	-3.412	0.302	-0.752
H12	-2.909	-1.062	0.248
H13	-2.885	0.576	0.911
H14	2.474	1.175	-0.286

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5055	2.5227	3.8793	1.3614	1.2167	2.1057	2.1262	2.7381	2.7537	4.6875	4.1913	4.2046	1.8863
C2	1.5055		1.5388	2.5401	2.3760	2.4298	1.0903	1.0931	2.1586	2.1593	3.4923	2.7990	2.8026	3.2034
C3	2.5227	1.5388		1.5281	3.0506	3.3989	2.1743	2.1650	1.0940	1.0927	2.1725	2.1755	2.1747	3.8756
C4	3.8793	2.5401	1.5281		4.4280	4.7300	2.7871	2.7826	2.1592	2.1614	1.0917	1.0927	1.0928	5.3170
O5	1.3614	2.3760	3.0506	4.4280		2.2568	3.2686	2.5477	3.4319	2.7633	5.1198	5.0030	4.5709	0.9712
O6	1.2167	2.4298	3.3989	4.7300	2.2568		2.5635	3.1735	3.2794	3.7702	5.5108	4.8456	5.1951	2.2894
H7	2.1057	1.0903	2.1743	2.7871	3.2686	2.5635		1.7750	2.5104	3.0665	3.7883	2.6021	3.1477	3.9713
H8	2.1262	1.0931	2.1650	2.7826	2.5477	3.1735	1.7750		3.0609	2.4958	3.7829	3.1455	2.6000	3.4575
H9	2.7381	2.1586	1.0940	2.1592	3.4319	3.2794	2.5104	3.0609		1.7582	2.4987	2.5188	3.0735	4.0722
H10	2.7537	2.1593	1.0927	2.1614	2.7633	3.7702	3.0665	2.4958	1.7582		2.5032	3.0751	2.5192	3.5799
H11	4.6875	3.4923	2.1725	1.0917	5.1198	5.5108	3.7883	3.7829	2.4987	2.5032		1.7653	1.7655	5.9684
H12	4.1913	2.7990	2.1755	1.0927	5.0030	4.8456	2.6021	3.1455	2.5188	3.0751	1.7653		1.7667	5.8536
H13	4.2046	2.8026	2.1747	1.0928	4.5709	5.1951	3.1477	2.6000	3.0735	2.5192	1.7655	1.7667		5.5236
H14	1.8863	3.2034	3.8756	5.3170	0.9712	2.2894	3.9713	3.4575	4.0722	3.5799	5.9684	5.8536	5.5236

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.917	C1	C2	H7	107.345
C1	C2	H8	108.774	C1	O5	H14	106.734
C2	C1	O5	111.849	C2	C1	O6	126.063
C2	C3	C4	111.836	C2	C3	H9	108.976
C2	C3	H10	109.101	C3	C2	H7	110.421
C3	C2	H8	109.527	C3	C4	H11	110.953
C3	C4	H12	111.132	C3	C4	H13	111.061
C4	C3	H9	109.758	C4	C3	H10	110.005
O5	C1	O6	122.074	H7	C2	H8	108.776
H9	C3	H10	107.038	H11	C4	H12	107.831
H11	C4	H13	107.844	H12	C4	H13	107.871

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

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

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/6-31+G**

States and conformations

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