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	hartrees
Energy at 0K	-307.567473
Energy at 298.15K	-307.576992
HF Energy	-307.567473
Nuclear repulsion energy	239.379536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3766	3566	74.71
2	A	3172	3004	22.39
3	A	3168	3000	25.52
4	A	3156	2988	22.59
5	A	3130	2964	0.88
6	A	3105	2940	15.92
7	A	3089	2925	12.06
8	A	3080	2916	16.72
9	A	1911	1810	331.55
10	A	1539	1458	5.28
11	A	1533	1452	8.01
12	A	1525	1444	1.90
13	A	1505	1425	9.36
14	A	1446	1369	5.60
15	A	1424	1349	73.48
16	A	1401	1326	15.67
17	A	1340	1269	0.81
18	A	1306	1237	0.62
19	A	1280	1212	52.89
20	A	1240	1174	130.90
21	A	1135	1075	7.34
22	A	1105	1046	58.01
23	A	1077	1020	5.22
24	A	944	894	1.34
25	A	907	859	2.15
26	A	889	842	5.68
27	A	766	725	31.71
28	A	744	705	40.37
29	A	653	618	76.38
30	A	593	561	46.02
31	A	439	416	3.41
32	A	337	319	1.10
33	A	264	250	0.07
34	A	192	181	0.08
35	A	104	98	0.25
36	A	61	58	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	1.181	-0.146	0.080
C2	-0.237	-0.400	0.522
C3	-1.254	0.228	-0.441
C4	-2.687	-0.039	0.009
O5	1.485	1.170	0.118
O6	1.972	-0.977	-0.288
H7	-0.373	-1.482	0.583
H8	-0.371	0.028	1.522
H9	-1.096	-0.181	-1.446
H10	-1.069	1.305	-0.502
H11	-3.408	0.404	-0.685
H12	-2.888	-1.113	0.063
H13	-2.870	0.387	1.001
H14	2.401	1.249	-0.201

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5067	2.5185	3.8709	1.3514	1.2047	2.1101	2.1259	2.7413	2.7403	4.6850	4.1833	4.1885	1.8739
C2	1.5067		1.5347	2.5298	2.3646	2.4221	1.0925	1.0962	2.1578	2.1557	3.4868	2.7843	2.7895	3.1931
C3	2.5185	1.5347		1.5256	2.9499	3.4469	2.1790	2.1620	1.0962	1.0948	2.1747	2.1735	2.1716	3.8025
C4	3.8709	2.5298	1.5256		4.3452	4.7621	2.7877	2.7679	2.1608	2.1644	1.0933	1.0949	1.0950	5.2528
O5	1.3514	2.3646	2.9499	4.3452		2.2392	3.2712	2.5928	3.3060	2.6315	5.0170	4.9340	4.5119	0.9730
O6	1.2047	2.4221	3.4469	4.7621	2.2392		2.5514	3.1265	3.3740	3.8081	5.5683	4.8749	5.1926	2.2687
H7	2.1101	1.0925	2.1790	2.7877	3.2712	2.5514		1.7779	2.5159	3.0707	3.7915	2.5953	3.1467	3.9703
H8	2.1259	1.0962	2.1620	2.7679	2.5928	3.1265	1.7779		3.0623	2.4935	3.7729	3.1255	2.5776	3.4847
H9	2.7413	2.1578	1.0962	2.1608	3.3060	3.3740	2.5159	3.0623		1.7605	2.5035	2.5218	3.0752	3.9775
H10	2.7403	2.1557	1.0948	2.1644	2.6315	3.8081	3.0707	2.4935	1.7605		2.5130	3.0786	2.5191	3.4835
H11	4.6850	3.4868	2.1747	1.0933	5.0170	5.5683	3.7915	3.7729	2.5035	2.5130		1.7693	1.7697	5.8898
H12	4.1833	2.7843	2.1735	1.0949	4.9340	4.8749	2.5953	3.1255	2.5218	3.0786	1.7693		1.7692	5.7989
H13	4.1885	2.7895	2.1716	1.0950	4.5119	5.1926	3.1467	2.5776	3.0752	2.5191	1.7697	1.7692		5.4743
H14	1.8739	3.1931	3.8025	5.2528	0.9730	2.2687	3.9703	3.4847	3.9775	3.4835	5.8898	5.7989	5.4743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.797	C1	C2	H7	107.477
C1	C2	H8	108.493	C1	O5	H14	106.316
C2	C1	O5	111.541	C2	C1	O6	126.222
C2	C3	C4	111.508	C2	C3	H9	109.070
C2	C3	H10	108.984	C3	C2	H7	110.949
C3	C2	H8	109.391	C3	C4	H11	111.204
C3	C4	H12	111.009	C3	C4	H13	110.850
C4	C3	H9	109.925	C4	C3	H10	110.294
O5	C1	O6	122.227	H7	C2	H8	108.644
H9	C3	H10	106.941	H11	C4	H12	107.914
H11	C4	H13	107.938	H12	C4	H13	107.781

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

using model chemistry: M06-2X/6-31G*

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	0.576
2	C	-0.361
3	C	-0.311
4	C	-0.481
5	O	-0.599
6	O	-0.469
7	H	0.189
8	H	0.185
9	H	0.169
10	H	0.180
11	H	0.169
12	H	0.162
13	H	0.161
14	H	0.432

	x	y	z	Total
	-1.117	1.286	0.278	1.726
CHELPG
AIM
ESP

	x	y	z
x	8.239	-0.130	-0.313
y	-0.130	6.929	0.119
z	-0.313	0.119	5.765

<r²>	206.953
(<r²>)^1/2	14.386

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

using model chemistry: M06-2X/6-31G*

States and conformations

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