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	hartrees
Energy at 0K	-306.003601
Energy at 298.15K	-306.013326
HF Energy	-306.003601
Nuclear repulsion energy	240.900188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4098	3731	117.25
2	A	3254	2963	35.18
3	A	3220	2931	49.15
4	A	3217	2929	54.20
5	A	3194	2908	5.98
6	A	3191	2905	12.24
7	A	3166	2882	12.99
8	A	3155	2872	34.28
9	A	1986	1808	465.72
10	A	1629	1483	7.57
11	A	1615	1470	7.75
12	A	1612	1467	0.94
13	A	1606	1462	8.35
14	A	1541	1403	6.13
15	A	1522	1386	28.07
16	A	1488	1355	69.56
17	A	1435	1306	2.18
18	A	1411	1284	4.22
19	A	1369	1246	35.30
20	A	1323	1205	152.77
21	A	1207	1099	9.70
22	A	1180	1074	87.96
23	A	1105	1006	1.14
24	A	980	892	0.15
25	A	967	881	2.57
26	A	947	863	6.55
27	A	812	739	23.07
28	A	797	726	22.15
29	A	663	604	70.18
30	A	613	558	82.94
31	A	464	423	3.89
32	A	352	321	1.46
33	A	262	238	0.02
34	A	200	183	0.16
35	A	96	88	0.53
36	A	41	37	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	1.178	-0.138	0.088
C2	-0.236	-0.283	0.581
C3	-1.257	0.163	-0.473
C4	-2.691	-0.010	0.013
O5	1.582	1.129	0.064
O6	1.876	-1.026	-0.264
H7	-0.383	-1.323	0.834
H8	-0.351	0.314	1.478
H9	-1.107	-0.416	-1.378
H10	-1.079	1.201	-0.728
H11	-3.395	0.306	-0.746
H12	-2.902	-1.046	0.252
H13	-2.876	0.581	0.904
H14	2.464	1.159	-0.274

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5040	2.5160	3.8712	1.3301	1.1831	2.0970	2.1149	2.7286	2.7476	4.6697	4.1827	4.1967	1.8616
C2	1.5040		1.5334	2.5345	2.3588	2.3924	1.0803	1.0835	2.1482	2.1508	3.4774	2.7927	2.7964	3.1776
C3	2.5160	1.5334		1.5242	3.0460	3.3567	2.1626	2.1561	1.0848	1.0835	2.1611	2.1667	2.1661	3.8565
C4	3.8712	2.5345	1.5242		4.4219	4.6862	2.7787	2.7793	2.1471	2.1480	1.0832	1.0843	1.0845	5.2932
O5	1.3301	2.3588	3.0460	4.4219		2.2000	3.2351	2.5293	3.4199	2.7769	5.1095	4.9870	4.5688	0.9455
O6	1.1831	2.3924	3.3567	4.6862	2.2000		2.5288	3.1282	3.2417	3.7286	5.4581	4.8052	5.1498	2.2624
H7	2.0970	1.0803	2.1626	2.7787	3.2351	2.5288		1.7592	2.4977	3.0482	3.7712	2.5996	3.1370	3.9358
H8	2.1149	1.0835	2.1561	2.7793	2.5293	3.1282	1.7592		3.0432	2.4868	3.7705	3.1402	2.6030	3.4214
H9	2.7286	2.1482	1.0848	2.1471	3.4199	3.2417	2.4977	3.0432		1.7423	2.4816	2.5054	3.0546	4.0555
H10	2.7476	2.1508	1.0835	2.1480	2.7769	3.7286	3.0482	2.4868	1.7423		2.4836	3.0551	2.5056	3.5720
H11	4.6697	3.4774	2.1611	1.0832	5.1095	5.4581	3.7712	3.7705	2.4816	2.4836		1.7517	1.7519	5.9399
H12	4.1827	2.7927	2.1667	1.0843	4.9870	4.8052	2.5996	3.1402	2.5054	3.0551	1.7517		1.7531	5.8249
H13	4.1967	2.7964	2.1661	1.0845	4.5688	5.1498	3.1370	2.6030	3.0546	2.5056	1.7519	1.7531		5.4985
H14	1.8616	3.1776	3.8565	5.2932	0.9455	2.2624	3.9358	3.4214	4.0555	3.5720	5.9399	5.8249	5.4985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.853	C1	C2	H7	107.337
C1	C2	H8	108.551	C1	O5	H14	108.608
C2	C1	O5	112.526	C2	C1	O6	125.402
C2	C3	C4	111.978	C2	C3	H9	109.061
C2	C3	H10	109.347	C3	C2	H7	110.465
C3	C2	H8	109.762	C3	C4	H11	110.822
C3	C4	H12	111.202	C3	C4	H13	111.149
C4	C3	H9	109.617	C4	C3	H10	109.763
O5	C1	O6	122.066	H7	C2	H8	108.784
H9	C3	H10	106.940	H11	C4	H12	107.829
H11	C4	H13	107.828	H12	C4	H13	107.860

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

using model chemistry: HF/aug-cc-pVTZ

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	0.508
2	C	0.004
3	C	-0.489
4	C	-0.958
5	O	-0.426
6	O	-0.826
7	H	0.291
8	H	0.315
9	H	0.264
10	H	0.266
11	H	0.278
12	H	0.278
13	H	0.285
14	H	0.211

	x	y	z	Total
	-1.408	1.546	0.361	2.122
CHELPG
AIM
ESP

	x	y	z
x	9.185	-0.159	-0.249
y	-0.159	7.598	0.048
z	-0.249	0.048	6.826

<r²>	206.678
(<r²>)^1/2	14.376

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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