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	hartrees
Energy at 0K	-307.604021
Energy at 298.15K	-307.613310
HF Energy	-307.604021
Nuclear repulsion energy	237.753882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3631	3631	17.23
2	A	3066	3066	50.36
3	A	3046	3046	50.39
4	A	3042	3042	41.28
5	A	3013	3013	0.97
6	A	3006	3006	28.65
7	A	2982	2982	18.72
8	A	2973	2973	34.53
9	A	1781	1781	295.19
10	A	1497	1497	8.13
11	A	1489	1489	9.20
12	A	1483	1483	1.49
13	A	1465	1465	4.61
14	A	1398	1398	2.00
15	A	1361	1361	23.78
16	A	1349	1349	17.64
17	A	1312	1312	2.20
18	A	1277	1277	0.37
19	A	1252	1252	24.86
20	A	1179	1179	135.78
21	A	1094	1094	7.96
22	A	1053	1053	130.60
23	A	1026	1026	2.53
24	A	899	899	1.03
25	A	883	883	5.69
26	A	856	856	11.48
27	A	750	750	11.89
28	A	738	738	45.58
29	A	632	632	71.44
30	A	577	577	44.32
31	A	423	423	2.93
32	A	327	327	0.93
33	A	239	239	0.02
34	A	184	184	0.05
35	A	88	88	0.28
36	A	28	28	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.176	-0.136	0.112
C2	-0.241	-0.152	0.639
C3	-1.260	0.069	-0.499
C4	-2.705	0.014	0.004
O5	1.648	1.143	-0.012
O6	1.829	-1.103	-0.214
H7	-0.408	-1.128	1.108
H8	-0.362	0.629	1.400
H9	-1.102	-0.697	-1.271
H10	-1.063	1.040	-0.973
H11	-3.416	0.171	-0.817
H12	-2.931	-0.959	0.460
H13	-2.893	0.788	0.761
H14	2.539	1.066	-0.396

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5118	2.5204	3.8860	1.3685	1.2114	2.1183	2.1468	2.7237	2.7513	4.6953	4.2039	4.2231	1.8868
C2	1.5118		1.5439	2.5505	2.3806	2.4319	1.0957	1.0973	2.1648	2.1665	3.5081	2.8149	2.8169	3.2068
C3	2.5204	1.5439		1.5311	3.1385	3.3168	2.1776	2.1742	1.0991	1.0984	2.1813	2.1839	2.1841	3.9299
C4	3.8860	2.5505	1.5311		4.4973	4.6753	2.7929	2.7961	2.1685	2.1694	1.0972	1.0982	1.0983	5.3643
O5	1.3685	2.3806	3.1385	4.4973		2.2621	3.2617	2.5090	3.5406	2.8776	5.2190	5.0608	4.6201	0.9739
O6	1.2114	2.4319	3.3168	4.6753	2.2621		2.5985	3.2251	3.1427	3.6783	5.4314	4.8104	5.1794	2.2894
H7	2.1183	1.0957	2.1776	2.7929	3.2617	2.5985		1.7817	2.5151	3.0754	3.7999	2.6107	3.1571	3.9704
H8	2.1468	1.0973	2.1742	2.7961	2.5090	3.2251	1.7817		3.0724	2.5079	3.8017	3.1635	2.6158	3.4399
H9	2.7237	2.1648	1.0991	2.1685	3.5406	3.1427	2.5151	3.0724		1.7630	2.5127	2.5322	3.0889	4.1397
H10	2.7513	2.1665	1.0984	2.1694	2.8776	3.6783	3.0754	2.5079	1.7630		2.5139	3.0891	2.5340	3.6479
H11	4.6953	3.5081	2.1813	1.0972	5.2190	5.4314	3.7999	3.8017	2.5127	2.5139		1.7726	1.7729	6.0372
H12	4.2039	2.8149	2.1839	1.0982	5.0608	4.8104	2.6107	3.1635	2.5322	3.0891	1.7726		1.7728	5.8962
H13	4.2231	2.8169	2.1841	1.0983	4.6201	5.1794	3.1571	2.6158	3.0889	2.5340	1.7729	1.7728		5.5615
H14	1.8868	3.2068	3.9299	5.3643	0.9739	2.2894	3.9704	3.4399	4.1397	3.6479	6.0372	5.8962	5.5615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.140	C1	C2	H7	107.594
C1	C2	H8	109.716	C1	O5	H14	106.094
C2	C1	O5	111.391	C2	C1	O6	126.160
C2	C3	C4	112.084	C2	C3	H9	108.820
C2	C3	H10	108.992	C3	C2	H7	110.007
C3	C2	H8	109.651	C3	C4	H11	111.111
C3	C4	H12	111.259	C3	C4	H13	111.267
C4	C3	H9	109.987	C4	C3	H10	110.096
O5	C1	O6	122.406	H7	C2	H8	108.677
H9	C3	H10	106.704	H11	C4	H12	107.689
H11	C4	H13	107.708	H12	C4	H13	107.630

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

using model chemistry: B97D3/6-311G*

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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Number	Element	Mulliken
1	C	0.393
2	C	-0.443
3	C	-0.403
4	C	-0.603
5	O	-0.486
6	O	-0.325
7	H	0.224
8	H	0.219
9	H	0.211
10	H	0.212
11	H	0.209
12	H	0.205
13	H	0.203
14	H	0.382

	x	y	z	Total
	-0.920	1.284	0.088	1.582
CHELPG
AIM
ESP

	x	y	z
x	9.367	0.020	-0.367
y	0.020	7.527	0.010
z	-0.367	0.010	6.430

<r²>	209.611
(<r²>)^1/2	14.478

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

using model chemistry: B97D3/6-311G*

States and conformations

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