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	hartrees
Energy at 0K	-305.928118
Energy at 298.15K	-305.937829
HF Energy	-305.928118
Nuclear repulsion energy	240.158718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4111	3744	116.49
2	A	3272	2979	36.19
3	A	3237	2948	50.21
4	A	3235	2945	55.38
5	A	3212	2925	0.37
6	A	3203	2917	19.55
7	A	3179	2895	14.87
8	A	3163	2880	36.45
9	A	1980	1803	459.41
10	A	1609	1465	7.49
11	A	1594	1451	8.61
12	A	1591	1449	1.15
13	A	1587	1445	10.68
14	A	1529	1392	17.29
15	A	1510	1375	29.03
16	A	1481	1349	47.01
17	A	1422	1295	1.33
18	A	1395	1270	0.95
19	A	1365	1243	80.14
20	A	1320	1202	125.47
21	A	1201	1094	7.81
22	A	1174	1069	75.56
23	A	1114	1014	1.52
24	A	982	894	0.70
25	A	961	875	2.52
26	A	941	857	6.30
27	A	807	735	29.94
28	A	792	721	14.84
29	A	660	601	74.06
30	A	615	560	80.42
31	A	461	420	4.00
32	A	352	321	1.63
33	A	263	240	0.02
34	A	200	183	0.20
35	A	96	87	0.52
36	A	39	35	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	1.179	-0.138	0.088
C2	-0.236	-0.288	0.581
C3	-1.259	0.167	-0.471
C4	-2.696	-0.012	0.012
O5	1.581	1.135	0.066
O6	1.884	-1.028	-0.266
H7	-0.382	-1.336	0.826
H8	-0.350	0.307	1.488
H9	-1.106	-0.407	-1.386
H10	-1.081	1.214	-0.717
H11	-3.403	0.312	-0.752
H12	-2.907	-1.058	0.241
H13	-2.885	0.574	0.913
H14	2.465	1.161	-0.275

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5056	2.5190	3.8774	1.3354	1.1893	2.1018	2.1199	2.7324	2.7538	4.6796	4.1912	4.2068	1.8643
C2	1.5056		1.5359	2.5399	2.3648	2.4000	1.0870	1.0903	2.1548	2.1576	3.4879	2.8010	2.8048	3.1828
C3	2.5190	1.5359		1.5269	3.0478	3.3679	2.1705	2.1640	1.0917	1.0902	2.1675	2.1742	2.1737	3.8593
C4	3.8774	2.5399	1.5269		4.4288	4.6991	2.7873	2.7903	2.1540	2.1550	1.0902	1.0914	1.0916	5.3009
O5	1.3354	2.3648	3.0478	4.4288		2.2088	3.2469	2.5375	3.4216	2.7761	5.1173	4.9990	4.5801	0.9478
O6	1.1893	2.4000	3.3679	4.6991	2.2088		2.5347	3.1382	3.2521	3.7441	5.4752	4.8179	5.1666	2.2648
H7	2.1018	1.0870	2.1705	2.7873	3.2469	2.5347		1.7717	2.5067	3.0620	3.7858	2.6069	3.1493	3.9447
H8	2.1199	1.0903	2.1640	2.7903	2.5375	3.1382	1.7717		3.0570	2.4944	3.7868	3.1560	2.6130	3.4299
H9	2.7324	2.1548	1.0917	2.1540	3.4216	3.2521	2.5067	3.0570		1.7543	2.4892	2.5136	3.0684	4.0557
H10	2.7538	2.1576	1.0902	2.1550	2.7761	3.7441	3.0620	2.4944	1.7543		2.4911	3.0689	2.5141	3.5743
H11	4.6796	3.4879	2.1675	1.0902	5.1173	5.4752	3.7858	3.7868	2.4892	2.4911		1.7634	1.7635	5.9485
H12	4.1912	2.8010	2.1742	1.0914	4.9990	4.8179	2.6069	3.1560	2.5136	3.0689	1.7634		1.7654	5.8360
H13	4.2068	2.8048	2.1737	1.0916	4.5801	5.1666	3.1493	2.6130	3.0684	2.5141	1.7635	1.7654		5.5117
H14	1.8643	3.1828	3.8593	5.3009	0.9478	2.2648	3.9447	3.4299	4.0557	3.5743	5.9485	5.8360	5.5117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.826	C1	C2	H7	107.223
C1	C2	H8	108.438	C1	O5	H14	108.277
C2	C1	O5	112.552	C2	C1	O6	125.483
C2	C3	C4	112.043	C2	C3	H9	109.007
C2	C3	H10	109.314	C3	C2	H7	110.520
C3	C2	H8	109.815	C3	C4	H11	110.720
C3	C4	H12	111.188	C3	C4	H13	111.132
C4	C3	H9	109.572	C4	C3	H10	109.738
O5	C1	O6	121.959	H7	C2	H8	108.930
H9	C3	H10	107.035	H11	C4	H12	107.862
H11	C4	H13	107.854	H12	C4	H13	107.942

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

using model chemistry: HF/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	1.131
2	C	0.279
3	C	0.074
4	C	0.419
5	O	-0.666
6	O	-0.760
7	H	-0.110
8	H	-0.053
9	H	-0.148
10	H	-0.135
11	H	-0.072
12	H	-0.061
13	H	-0.059
14	H	0.161

	x	y	z	Total
	-1.440	1.536	0.370	2.138
CHELPG
AIM
ESP

	x	y	z
x	9.246	-0.174	-0.258
y	-0.174	7.657	0.056
z	-0.258	0.056	6.860

<r²>	207.689
(<r²>)^1/2	14.411

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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