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	hartrees
Energy at 0K	-307.473218
Energy at 298.15K	-307.482660
HF Energy	-307.473218
Nuclear repulsion energy	239.642074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3809	3658	65.44
2	A	3139	3015	28.84
3	A	3126	3003	30.10
4	A	3120	2996	28.90
5	A	3094	2971	0.07
6	A	3064	2943	25.44
7	A	3051	2930	8.05
8	A	3044	2924	22.87
9	A	1865	1791	339.96
10	A	1506	1446	9.70
11	A	1496	1436	10.07
12	A	1493	1433	1.62
13	A	1471	1413	9.61
14	A	1413	1357	7.55
15	A	1396	1340	53.42
16	A	1381	1326	19.17
17	A	1328	1275	1.76
18	A	1291	1240	1.23
19	A	1262	1212	39.40
20	A	1218	1169	137.45
21	A	1123	1078	7.74
22	A	1090	1047	64.25
23	A	1068	1026	11.23
24	A	936	899	1.82
25	A	898	863	2.31
26	A	881	846	8.25
27	A	761	731	20.84
28	A	732	703	34.42
29	A	631	606	75.31
30	A	583	560	48.12
31	A	435	418	2.95
32	A	334	321	1.00
33	A	248	238	0.02
34	A	189	181	0.01
35	A	99	95	0.22
36	A	39	37	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.185	-0.146	0.071
C2	-0.232	-0.419	0.489
C3	-1.263	0.248	-0.424
C4	-2.690	-0.048	0.014
O5	1.476	1.170	0.125
O6	1.988	-0.966	-0.282
H7	-0.362	-1.503	0.499
H8	-0.362	-0.049	1.513
H9	-1.111	-0.101	-1.451
H10	-1.087	1.328	-0.431
H11	-3.414	0.428	-0.652
H12	-2.892	-1.124	0.009
H13	-2.877	0.320	1.028
H14	2.392	1.255	-0.170

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5021	2.5284	3.8764	1.3492	1.2015	2.1012	2.1164	2.7546	2.7539	4.6908	4.1924	4.1984	1.8648
C2	1.5021		1.5305	2.5310	2.3615	2.4133	1.0915	1.0960	2.1537	2.1515	3.4853	2.7930	2.7982	3.1814
C3	2.5284	1.5305		1.5215	2.9422	3.4739	2.1750	2.1570	1.0958	1.0938	2.1706	2.1729	2.1713	3.8000
C4	3.8764	2.5310	1.5215		4.3424	4.7767	2.7879	2.7694	2.1549	2.1590	1.0930	1.0943	1.0945	5.2498
O5	1.3492	2.3615	2.9422	4.3424		2.2344	3.2654	2.6061	3.2852	2.6276	5.0073	4.9351	4.5263	0.9659
O6	1.2015	2.4133	3.4739	4.7767	2.2344		2.5338	3.0959	3.4232	3.8395	5.5920	4.8910	5.1997	2.2599
H7	2.1012	1.0915	2.1750	2.7879	3.2654	2.5338		1.7720	2.5159	3.0664	3.7911	2.6046	3.1505	3.9539
H8	2.1164	1.0960	2.1570	2.7694	2.6061	3.0959	1.7720		3.0577	2.4903	3.7727	3.1332	2.5881	3.4808
H9	2.7546	2.1537	1.0958	2.1549	3.2852	3.4232	2.5159	3.0577		1.7557	2.4954	2.5200	3.0724	3.9684
H10	2.7539	2.1515	1.0938	2.1590	2.6276	3.8395	3.0664	2.4903	1.7557		2.5049	3.0759	2.5193	3.4897
H11	4.6908	3.4853	2.1706	1.0930	5.0073	5.5920	3.7911	3.7727	2.4954	2.5049		1.7662	1.7664	5.8848
H12	4.1924	2.7930	2.1729	1.0943	4.9351	4.8910	2.6046	3.1332	2.5200	3.0759	1.7662		1.7668	5.7971
H13	4.1984	2.7982	2.1713	1.0945	4.5263	5.1997	3.1505	2.5881	3.0724	2.5193	1.7664	1.7668		5.4836
H14	1.8648	3.1814	3.8000	5.2498	0.9659	2.2599	3.9539	3.4808	3.9684	3.4897	5.8848	5.7971	5.4836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.968	C1	C2	H7	107.159
C1	C2	H8	108.073	C1	O5	H14	106.128
C2	C1	O5	111.721	C2	C1	O6	126.054
C2	C3	C4	112.047	C2	C3	H9	109.059
C2	C3	H10	108.996	C3	C2	H7	110.985
C3	C2	H8	109.300	C3	C4	H11	111.186
C3	C4	H12	111.282	C3	C4	H13	111.147
C4	C3	H9	109.764	C4	C3	H10	110.210
O5	C1	O6	122.224	H7	C2	H8	108.200
H9	C3	H10	106.607	H11	C4	H12	107.701
H11	C4	H13	107.708	H12	C4	H13	107.641

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

using model chemistry: HSEh1PBE/6-311G**

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	0.333
2	C	-0.265
3	C	-0.287
4	C	-0.336
5	O	-0.326
6	O	-0.341
7	H	0.155
8	H	0.153
9	H	0.137
10	H	0.148
11	H	0.129
12	H	0.124
13	H	0.122
14	H	0.255

	x	y	z	Total
	-1.169	1.306	0.301	1.778
CHELPG
AIM
ESP

	x	y	z
x	9.046	-0.072	-0.308
y	-0.072	7.367	0.037
z	-0.308	0.037	6.247

<r²>	207.466
(<r²>)^1/2	14.404

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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