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	hartrees
Energy at 0K	-306.012017
Energy at 298.15K	-306.021725
HF Energy	-306.012017
Nuclear repulsion energy	240.948427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4111	3726	118.48
2	A	3257	2952	36.48
3	A	3223	2921	49.12
4	A	3220	2919	54.61
5	A	3197	2898	3.75
6	A	3194	2895	15.01
7	A	3169	2872	13.35
8	A	3157	2862	34.72
9	A	1991	1805	455.88
10	A	1630	1477	7.46
11	A	1615	1464	7.92
12	A	1612	1461	1.00
13	A	1606	1456	8.36
14	A	1541	1397	6.33
15	A	1522	1380	30.39
16	A	1490	1350	67.91
17	A	1434	1300	2.00
18	A	1411	1279	3.76
19	A	1369	1241	38.01
20	A	1323	1199	151.27
21	A	1207	1094	9.61
22	A	1179	1069	86.78
23	A	1105	1001	1.15
24	A	980	888	0.14
25	A	968	877	2.73
26	A	948	859	6.42
27	A	813	736	24.81
28	A	798	723	21.68
29	A	665	602	71.90
30	A	615	558	82.80
31	A	465	421	3.85
32	A	352	319	1.47
33	A	262	237	0.02
34	A	201	182	0.15
35	A	96	87	0.50
36	A	40	36	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	1.180	-0.142	0.072
C2	-0.235	-0.356	0.533
C3	-1.262	0.223	-0.446
C4	-2.692	-0.032	0.016
O5	1.542	1.137	0.102
O6	1.923	-0.992	-0.279
H7	-0.377	-1.420	0.649
H8	-0.347	0.116	1.502
H9	-1.112	-0.223	-1.424
H10	-1.095	1.287	-0.555
H11	-3.403	0.381	-0.690
H12	-2.892	-1.094	0.106
H13	-2.878	0.426	0.981
H14	2.433	1.205	-0.202

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5035	2.5234	3.8745	1.3297	1.1822	2.0955	2.1089	2.7378	2.7589	4.6758	4.1821	4.1979	1.8598
C2	1.5035		1.5324	2.5321	2.3602	2.3918	1.0801	1.0840	2.1480	2.1496	3.4752	2.7905	2.7930	3.1771
C3	2.5234	1.5324		1.5238	3.0002	3.4135	2.1637	2.1550	1.0849	1.0827	2.1607	2.1662	2.1653	3.8318
C4	3.8745	2.5321	1.5238		4.3933	4.7235	2.7731	2.7802	2.1460	2.1479	1.0831	1.0842	1.0844	5.2771
O5	1.3297	2.3602	3.0002	4.3933		2.1966	3.2435	2.5640	3.3496	2.7218	5.0651	4.9634	4.5625	0.9446
O6	1.1822	2.3918	3.4135	4.7235	2.1966		2.5168	3.0914	3.3336	3.7922	5.5160	4.8317	5.1627	2.2566
H7	2.0955	1.0801	2.1637	2.7731	3.2435	2.5168		1.7571	2.5038	3.0483	3.7677	2.5937	3.1266	3.9385
H8	2.1089	1.0840	2.1550	2.7802	2.5640	3.0914	1.7571		3.0429	2.4823	3.7700	3.1439	2.6025	3.4389
H9	2.7378	2.1480	1.0849	2.1460	3.3496	3.3336	2.5038	3.0429		1.7418	2.4809	2.5036	3.0534	4.0122
H10	2.7589	2.1496	1.0827	2.1479	2.7218	3.7922	3.0483	2.4823	1.7418		2.4833	3.0546	2.5058	3.5472
H11	4.6758	3.4752	2.1607	1.0831	5.0651	5.5160	3.7677	3.7700	2.4809	2.4833		1.7516	1.7517	5.9149
H12	4.1821	2.7905	2.1662	1.0842	4.9634	4.8317	2.5937	3.1439	2.5036	3.0546	1.7516		1.7530	5.8083
H13	4.1979	2.7930	2.1653	1.0844	4.5625	5.1627	3.1266	2.6025	3.0534	2.5058	1.7517	1.7530		5.4975
H14	1.8598	3.1771	3.8318	5.2771	0.9446	2.2566	3.9385	3.4389	4.0122	3.5472	5.9149	5.8083	5.4975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.438	C1	C2	H7	107.270
C1	C2	H8	108.089	C1	O5	H14	108.535
C2	C1	O5	112.681	C2	C1	O6	125.463
C2	C3	C4	111.896	C2	C3	H9	109.114
C2	C3	H10	109.365	C3	C2	H7	110.636
C3	C2	H8	109.712	C3	C4	H11	110.824
C3	C4	H12	111.207	C3	C4	H13	111.117
C4	C3	H9	109.553	C4	C3	H10	109.835
O5	C1	O6	121.855	H7	C2	H8	108.574
H9	C3	H10	106.949	H11	C4	H12	107.843
H11	C4	H13	107.830	H12	C4	H13	107.871

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

using model chemistry: HF/Def2TZVPP

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	0.482
2	C	-0.058
3	C	-0.069
4	C	-0.188
5	O	-0.379
6	O	-0.450
7	H	0.084
8	H	0.063
9	H	0.053
10	H	0.057
11	H	0.065
12	H	0.053
13	H	0.051
14	H	0.233

	x	y	z	Total
	-1.360	1.541	0.348	2.085
CHELPG
AIM
ESP

	x	y	z
x	8.807	-0.181	-0.243
y	-0.181	7.328	0.068
z	-0.243	0.068	6.524

<r²>	206.598
(<r²>)^1/2	14.374

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

using model chemistry: HF/Def2TZVPP

States and conformations

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