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	hartrees
Energy at 0K	-307.459582
Energy at 298.15K	-307.468979
HF Energy	-307.136804
Nuclear repulsion energy	237.985137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3748	3748	65.62
2	A	3148	3148	24.40
3	A	3132	3132	31.40
4	A	3126	3126	29.86
5	A	3100	3100	0.43
6	A	3083	3083	18.29
7	A	3062	3062	12.15
8	A	3049	3049	25.87
9	A	1787	1787	311.49
10	A	1498	1498	7.13
11	A	1487	1487	7.77
12	A	1483	1483	1.14
13	A	1472	1472	7.16
14	A	1404	1404	3.46
15	A	1382	1382	40.46
16	A	1361	1361	26.61
17	A	1319	1319	2.80
18	A	1284	1284	0.13
19	A	1257	1257	24.13
20	A	1201	1201	139.59
21	A	1114	1114	6.90
22	A	1077	1077	95.04
23	A	1061	1061	8.96
24	A	922	922	3.71
25	A	891	891	0.77
26	A	874	874	12.48
27	A	753	753	4.03
28	A	740	740	31.02
29	A	625	625	73.98
30	A	581	581	46.51
31	A	427	427	3.06
32	A	331	331	1.15
33	A	244	244	0.02
34	A	186	186	0.15
35	A	91	91	0.40
36	A	38	38	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	1.170	-0.131	0.113
C2	-0.242	-0.142	0.639
C3	-1.258	0.063	-0.502
C4	-2.700	0.017	0.006
O5	1.654	1.138	-0.018
O6	1.819	-1.107	-0.208
H7	-0.408	-1.114	1.120
H8	-0.358	0.654	1.387
H9	-1.102	-0.718	-1.260
H10	-1.062	1.029	-0.989
H11	-3.411	0.160	-0.819
H12	-2.922	-0.951	0.478
H13	-2.883	0.805	0.750
H14	2.543	1.053	-0.401

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5073	2.5114	3.8742	1.3649	1.2157	2.1141	2.1389	2.7185	2.7455	4.6837	4.1888	4.2079	1.8846
C2	1.5073		1.5412	2.5431	2.3811	2.4289	1.0967	1.0983	2.1633	2.1665	3.5013	2.8034	2.8076	3.2046
C3	2.5114	1.5412		1.5300	3.1419	3.3050	2.1764	2.1741	1.0997	1.0993	2.1789	2.1812	2.1816	3.9288
C4	3.8742	2.5431	1.5300		4.4969	4.6620	2.7883	2.7928	2.1673	2.1674	1.0982	1.0994	1.0995	5.3601
O5	1.3649	2.3811	3.1419	4.4969		2.2597	3.2589	2.5017	3.5481	2.8868	5.2211	5.0550	4.6138	0.9712
O6	1.2157	2.4289	3.3050	4.6620	2.2597		2.5925	3.2228	3.1294	3.6707	5.4163	4.7929	5.1658	2.2869
H7	2.1141	1.0967	2.1764	2.7883	3.2589	2.5925		1.7891	2.5104	3.0766	3.7949	2.5997	3.1541	3.9645
H8	2.1389	1.0983	2.1741	2.7928	2.5017	3.2228	1.7891		3.0733	2.5061	3.7989	3.1583	2.6084	3.4310
H9	2.7185	2.1633	1.0997	2.1673	3.5481	3.1294	2.5104	3.0733		1.7685	2.5096	2.5273	3.0875	4.1428
H10	2.7455	2.1665	1.0993	2.1674	2.8868	3.6707	3.0766	2.5061	1.7685		2.5106	3.0872	2.5275	3.6525
H11	4.6837	3.5013	2.1789	1.0982	5.2211	5.4163	3.7949	3.7989	2.5096	2.5106		1.7764	1.7765	6.0352
H12	4.1888	2.8034	2.1812	1.0994	5.0550	4.7929	2.5997	3.1583	2.5273	3.0872	1.7764		1.7778	5.8867
H13	4.2079	2.8076	2.1816	1.0995	4.6138	5.1658	3.1541	2.6084	3.0875	2.5275	1.7765	1.7778		5.5520
H14	1.8846	3.2046	3.9288	5.3601	0.9712	2.2869	3.9645	3.4310	4.1428	3.6525	6.0352	5.8867	5.5520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.934	C1	C2	H7	107.512
C1	C2	H8	109.346	C1	O5	H14	106.335
C2	C1	O5	111.902	C2	C1	O6	125.922
C2	C3	C4	111.799	C2	C3	H9	108.844
C2	C3	H10	109.120	C3	C2	H7	110.044
C3	C2	H8	109.773	C3	C4	H11	110.932
C3	C4	H12	111.045	C3	C4	H13	111.071
C4	C3	H9	109.927	C4	C3	H10	109.961
O5	C1	O6	122.142	H7	C2	H8	109.186
H9	C3	H10	107.065	H11	C4	H12	107.873
H11	C4	H13	107.874	H12	C4	H13	107.903

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

using model chemistry: B2PLYP/aug-cc-pVDZ

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	0.921
2	C	0.620
3	C	0.556
4	C	0.675
5	O	-0.497
6	O	-0.609
7	H	-0.287
8	H	-0.291
9	H	-0.330
10	H	-0.333
11	H	-0.204
12	H	-0.181
13	H	-0.182
14	H	0.142

	x	y	z	Total
	-1.255	1.398	0.198	1.889
CHELPG
AIM
ESP

	x	y	z
x	10.400	-0.080	-0.334
y	-0.080	8.506	0.034
z	-0.334	0.034	7.465

<r²>	209.668
(<r²>)^1/2	14.480

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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