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	hartrees
Energy at 0K	-305.990769
Energy at 298.15K	-306.000495
HF Energy	-305.990769
Nuclear repulsion energy	240.785670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4102	3727	116.33
2	A	3266	2967	35.40
3	A	3231	2936	48.16
4	A	3228	2933	57.44
5	A	3207	2914	1.27
6	A	3201	2909	18.93
7	A	3176	2886	14.51
8	A	3163	2874	34.81
9	A	1996	1814	471.71
10	A	1632	1483	7.45
11	A	1617	1470	8.28
12	A	1615	1468	1.07
13	A	1607	1460	8.74
14	A	1544	1403	6.30
15	A	1523	1384	22.10
16	A	1490	1354	74.84
17	A	1437	1305	2.71
18	A	1412	1283	3.90
19	A	1372	1246	43.97
20	A	1325	1204	152.94
21	A	1209	1099	10.42
22	A	1181	1073	87.77
23	A	1104	1003	1.41
24	A	980	890	0.12
25	A	968	879	2.90
26	A	946	859	7.40
27	A	812	738	19.29
28	A	791	719	32.98
29	A	666	605	74.80
30	A	613	557	90.41
31	A	467	424	3.71
32	A	353	321	1.65
33	A	260	236	0.02
34	A	201	183	0.19
35	A	97	88	0.41
36	A	44	40	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	1.180	-0.142	0.081
C2	-0.235	-0.330	0.556
C3	-1.258	0.203	-0.455
C4	-2.692	-0.024	0.012
O5	1.555	1.136	0.089
O6	1.905	-1.005	-0.279
H7	-0.379	-1.389	0.721
H8	-0.350	0.188	1.502
H9	-1.104	-0.291	-1.410
H10	-1.087	1.261	-0.615
H11	-3.399	0.356	-0.716
H12	-2.897	-1.081	0.153
H13	-2.881	0.480	0.954
H14	2.444	1.194	-0.233

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5047	2.5206	3.8750	1.3318	1.1830	2.0966	2.1140	2.7326	2.7559	4.6753	4.1843	4.2007	1.8653
C2	1.5047		1.5341	2.5352	2.3603	2.3943	1.0812	1.0845	2.1501	2.1514	3.4789	2.7947	2.7961	3.1812
C3	2.5206	1.5341		1.5252	3.0134	3.3906	2.1657	2.1577	1.0858	1.0839	2.1624	2.1683	2.1674	3.8384
C4	3.8750	2.5352	1.5252		4.4034	4.7097	2.7777	2.7841	2.1480	2.1498	1.0842	1.0852	1.0854	5.2838
O5	1.3318	2.3603	3.0134	4.4034		2.2003	3.2426	2.5542	3.3698	2.7370	5.0793	4.9733	4.5669	0.9470
O6	1.1830	2.3943	3.3906	4.7097	2.2003		2.5229	3.1111	3.2936	3.7684	5.4938	4.8217	5.1610	2.2642
H7	2.0966	1.0812	2.1657	2.7777	3.2426	2.5229		1.7595	2.5050	3.0510	3.7728	2.5993	3.1320	3.9432
H8	2.1140	1.0845	2.1577	2.7841	2.5542	3.1111	1.7595		3.0460	2.4852	3.7746	3.1488	2.6064	3.4390
H9	2.7326	2.1501	1.0858	2.1480	3.3698	3.2936	2.5050	3.0460		1.7438	2.4832	2.5057	3.0562	4.0220
H10	2.7559	2.1514	1.0839	2.1498	2.7370	3.7684	3.0510	2.4852	1.7438		2.4849	3.0575	2.5079	3.5517
H11	4.6753	3.4789	2.1624	1.0842	5.0793	5.4938	3.7728	3.7746	2.4832	2.4849		1.7531	1.7532	5.9221
H12	4.1843	2.7947	2.1683	1.0852	4.9733	4.8217	2.5993	3.1488	2.5057	3.0575	1.7531		1.7549	5.8172
H13	4.2007	2.7961	2.1674	1.0854	4.5669	5.1610	3.1320	2.6064	3.0562	2.5079	1.7532	1.7549		5.5019
H14	1.8653	3.1812	3.8384	5.2838	0.9470	2.2642	3.9432	3.4390	4.0220	3.5517	5.9221	5.8172	5.5019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.090	C1	C2	H7	107.213
C1	C2	H8	108.370	C1	O5	H14	108.698
C2	C1	O5	112.494	C2	C1	O6	125.535
C2	C3	C4	111.927	C2	C3	H9	109.114
C2	C3	H10	109.325	C3	C2	H7	110.613
C3	C2	H8	109.781	C3	C4	H11	110.799
C3	C4	H12	111.214	C3	C4	H13	111.122
C4	C3	H9	109.559	C4	C3	H10	109.810
O5	C1	O6	121.967	H7	C2	H8	108.667
H9	C3	H10	106.977	H11	C4	H12	107.831
H11	C4	H13	107.822	H12	C4	H13	107.904

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

using model chemistry: HF/TZVP

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	0.337
2	C	-0.110
3	C	-0.120
4	C	-0.263
5	O	-0.359
6	O	-0.415
7	H	0.106
8	H	0.092
9	H	0.078
10	H	0.094
11	H	0.097
12	H	0.079
13	H	0.076
14	H	0.308

	x	y	z	Total
	-1.410	1.484	0.379	2.082
CHELPG
AIM
ESP

	x	y	z
x	8.407	-0.247	-0.259
y	-0.247	7.162	0.117
z	-0.259	0.117	6.266

<r²>	206.966
(<r²>)^1/2	14.386

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

using model chemistry: HF/TZVP

States and conformations

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