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	hartrees
Energy at 0K	-305.908689
Energy at 298.15K	-305.918431
HF Energy	-305.908689
Nuclear repulsion energy	240.394569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4088	3711	126.44
2	A	3278	2976	38.85
3	A	3252	2953	42.83
4	A	3248	2949	47.74
5	A	3226	2930	0.25
6	A	3203	2908	21.99
7	A	3184	2891	14.06
8	A	3172	2880	40.38
9	A	2025	1838	451.43
10	A	1610	1462	6.17
11	A	1595	1448	7.72
12	A	1593	1447	1.08
13	A	1584	1438	14.37
14	A	1537	1396	28.06
15	A	1518	1378	34.33
16	A	1492	1355	47.54
17	A	1426	1295	2.06
18	A	1397	1269	2.84
19	A	1368	1242	87.25
20	A	1328	1206	115.47
21	A	1206	1095	6.96
22	A	1181	1072	61.42
23	A	1118	1015	2.15
24	A	988	897	0.63
25	A	966	877	3.30
26	A	944	857	5.87
27	A	813	738	23.33
28	A	787	715	35.67
29	A	667	605	81.03
30	A	616	560	71.00
31	A	464	422	3.36
32	A	355	323	1.55
33	A	267	242	0.02
34	A	203	184	0.08
35	A	100	91	0.35
36	A	44	40	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	1.187	-0.144	0.070
C2	-0.231	-0.402	0.504
C3	-1.264	0.249	-0.424
C4	-2.696	-0.044	0.012
O5	1.505	1.149	0.120
O6	1.961	-0.969	-0.286
H7	-0.363	-1.482	0.538
H8	-0.346	-0.007	1.517
H9	-1.109	-0.116	-1.443
H10	-1.096	1.328	-0.448
H11	-3.412	0.426	-0.665
H12	-2.897	-1.119	0.017
H13	-2.888	0.336	1.018
H14	2.405	1.238	-0.175

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5046	2.5301	3.8843	1.3326	1.1863	2.1008	2.1125	2.7496	2.7647	4.6916	4.1984	4.2116	1.8584
C2	1.5046		1.5332	2.5392	2.3589	2.3975	1.0888	1.0930	2.1551	2.1552	3.4889	2.8035	2.8060	3.1772
C3	2.5301	1.5332		1.5255	2.9615	3.4496	2.1751	2.1616	1.0942	1.0917	2.1691	2.1752	2.1742	3.8073
C4	3.8843	2.5392	1.5255		4.3684	4.7569	2.7899	2.7907	2.1541	2.1570	1.0918	1.0930	1.0932	5.2626
O5	1.3326	2.3589	2.9615	4.3684		2.2049	3.2540	2.5914	3.2984	2.6683	5.0315	4.9526	4.5574	0.9511
O6	1.1863	2.3975	3.4496	4.7569	2.2049		2.5189	3.0817	3.3897	3.8270	5.5638	4.8691	5.1885	2.2546
H7	2.1008	1.0888	2.1751	2.7899	3.2540	2.5189		1.7695	2.5193	3.0662	3.7921	2.6116	3.1481	3.9460
H8	2.1125	1.0930	2.1616	2.7907	2.5914	3.0817	1.7695		3.0588	2.4909	3.7879	3.1607	2.6135	3.4614
H9	2.7496	2.1551	1.0942	2.1541	3.2984	3.3897	2.5193	3.0588		1.7540	2.4905	2.5163	3.0709	3.9735
H10	2.7647	2.1552	1.0917	2.1570	2.6683	3.8270	3.0662	2.4909	1.7540		2.4947	3.0728	2.5189	3.5123
H11	4.6916	3.4889	2.1691	1.0918	5.0315	5.5638	3.7921	3.7879	2.4905	2.4947		1.7652	1.7652	5.8933
H12	4.1984	2.8035	2.1752	1.0930	4.9526	4.8691	2.6116	3.1607	2.5163	3.0728	1.7652		1.7663	5.8048
H13	4.2116	2.8060	2.1742	1.0932	4.5574	5.1885	3.1481	2.6135	3.0709	2.5189	1.7652	1.7663		5.5004
H14	1.8584	3.1772	3.8073	5.2626	0.9511	2.2546	3.9460	3.4614	3.9735	3.5123	5.8933	5.8048	5.5004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.789	C1	C2	H7	107.109
C1	C2	H8	107.774	C1	O5	H14	107.761
C2	C1	O5	112.352	C2	C1	O6	125.586
C2	C3	C4	112.234	C2	C3	H9	109.080
C2	C3	H10	109.224	C3	C2	H7	110.970
C3	C2	H8	109.656	C3	C4	H11	110.860
C3	C4	H12	111.273	C3	C4	H13	111.176
C4	C3	H9	109.529	C4	C3	H10	109.897
O5	C1	O6	122.062	H7	C2	H8	108.386
H9	C3	H10	106.718	H11	C4	H12	107.799
H11	C4	H13	107.782	H12	C4	H13	107.793

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

using model chemistry: HF/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	0.335
2	C	-0.019
3	C	-0.117
4	C	-0.032
5	O	-0.281
6	O	-0.356
7	H	0.055
8	H	0.056
9	H	0.039
10	H	0.048
11	H	0.037
12	H	0.034
13	H	0.031
14	H	0.171

	x	y	z	Total
	-1.298	1.410	0.366	1.950
CHELPG
AIM
ESP

	x	y	z
x	8.006	-0.143	-0.270
y	-0.143	6.703	0.075
z	-0.270	0.075	5.804

<r²>	207.419
(<r²>)^1/2	14.402

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

using model chemistry: HF/cc-pVDZ

States and conformations

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