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	hartrees
Energy at 0K	-307.652011
Energy at 298.15K	-307.661583
HF Energy	-307.652011
Nuclear repulsion energy	239.822549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3816	3816	57.60
2	A	3157	3157	21.33
3	A	3148	3148	27.39
4	A	3136	3136	24.93
5	A	3112	3112	0.19
6	A	3094	3094	16.08
7	A	3076	3076	12.06
8	A	3063	3063	19.70
9	A	1895	1895	369.10
10	A	1529	1529	10.34
11	A	1526	1526	10.82
12	A	1515	1515	3.03
13	A	1494	1494	10.46
14	A	1437	1437	6.73
15	A	1413	1413	51.86
16	A	1394	1394	19.03
17	A	1343	1343	1.10
18	A	1305	1305	0.68
19	A	1284	1284	64.82
20	A	1238	1238	140.99
21	A	1133	1133	7.78
22	A	1104	1104	68.68
23	A	1071	1071	5.71
24	A	941	941	1.82
25	A	909	909	2.54
26	A	889	889	7.73
27	A	771	771	52.31
28	A	748	748	30.08
29	A	664	664	77.54
30	A	599	599	47.20
31	A	441	441	3.36
32	A	339	339	1.16
33	A	264	264	0.04
34	A	194	194	0.09
35	A	108	108	0.22
36	A	59	59	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	1.180	-0.148	0.080
C2	-0.235	-0.402	0.521
C3	-1.251	0.223	-0.443
C4	-2.684	-0.035	0.011
O5	1.483	1.167	0.118
O6	1.968	-0.973	-0.287
H7	-0.370	-1.482	0.585
H8	-0.370	0.028	1.519
H9	-1.097	-0.192	-1.444
H10	-1.062	1.297	-0.513
H11	-3.404	0.402	-0.683
H12	-2.890	-1.106	0.075
H13	-2.865	0.399	0.997
H14	2.392	1.262	-0.196

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5043	2.5146	3.8665	1.3497	1.1987	2.1069	2.1221	2.7404	2.7327	4.6799	4.1816	4.1844	1.8795
C2	1.5043		1.5338	2.5280	2.3610	2.4156	1.0904	1.0942	2.1559	2.1535	3.4839	2.7826	2.7903	3.1915
C3	2.5146	1.5338		1.5249	2.9462	3.4378	2.1775	2.1596	1.0943	1.0924	2.1737	2.1729	2.1709	3.7965
C4	3.8665	2.5280	1.5249		4.3377	4.7551	2.7889	2.7626	2.1587	2.1624	1.0913	1.0928	1.0930	5.2430
O5	1.3497	2.3610	2.9462	4.3377		2.2318	3.2661	2.5866	3.3078	2.6252	5.0108	4.9284	4.5020	0.9669
O6	1.1987	2.4156	3.4378	4.7551	2.2318		2.5471	3.1191	3.3678	3.7930	5.5595	4.8735	5.1862	2.2770
H7	2.1069	1.0904	2.1775	2.7889	3.2661	2.5471		1.7744	2.5121	3.0669	3.7899	2.5985	3.1518	3.9711
H8	2.1221	1.0942	2.1596	2.7626	2.5866	3.1191	1.7744		3.0583	2.4932	3.7676	3.1175	2.5763	3.4774
H9	2.7404	2.1559	1.0943	2.1587	3.3078	3.3678	2.5121	3.0583		1.7564	2.5010	2.5218	3.0722	3.9805
H10	2.7327	2.1535	1.0924	2.1624	2.6252	3.7930	3.0669	2.4932	1.7564		2.5128	3.0756	2.5175	3.4690
H11	4.6799	3.4839	2.1737	1.0913	5.0108	5.5595	3.7899	3.7676	2.5010	2.5128		1.7643	1.7650	5.8799
H12	4.1816	2.7826	2.1729	1.0928	4.9284	4.8735	2.5985	3.1175	2.5218	3.0756	1.7643		1.7652	5.7950
H13	4.1844	2.7903	2.1709	1.0930	4.5020	5.1862	3.1518	2.5763	3.0722	2.5175	1.7650	1.7652		5.4599
H14	1.8795	3.1915	3.7965	5.2430	0.9669	2.2770	3.9711	3.4774	3.9805	3.4690	5.8799	5.7950	5.4599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.724	C1	C2	H7	107.510
C1	C2	H8	108.471	C1	O5	H14	107.291
C2	C1	O5	111.523	C2	C1	O6	126.308
C2	C3	C4	111.480	C2	C3	H9	109.094
C2	C3	H10	109.016	C3	C2	H7	111.025
C3	C2	H8	109.387	C3	C4	H11	111.291
C3	C4	H12	111.135	C3	C4	H13	110.968
C4	C3	H9	109.919	C4	C3	H10	110.327
O5	C1	O6	122.159	H7	C2	H8	108.633
H9	C3	H10	106.885	H11	C4	H12	107.763
H11	C4	H13	107.805	H12	C4	H13	107.716

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

using model chemistry: M06-2X/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	0.462
2	C	-0.535
3	C	-0.471
4	C	-0.670
5	O	-0.538
6	O	-0.359
7	H	0.261
8	H	0.256
9	H	0.240
10	H	0.250
11	H	0.235
12	H	0.229
13	H	0.228
14	H	0.413

	x	y	z	Total
	-1.098	1.270	0.261	1.699
CHELPG
AIM
ESP

	x	y	z
x	8.705	-0.114	-0.320
y	-0.114	7.153	0.048
z	-0.320	0.048	6.071

<r²>	206.742
(<r²>)^1/2	14.379

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

using model chemistry: M06-2X/6-311G*

States and conformations

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