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	hartrees
Energy at 0K	-307.553262
Energy at 298.15K
HF Energy	-307.553262
Nuclear repulsion energy	237.075331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3669	3606	41.19
2	A	3081	3028	33.27
3	A	3064	3011	40.07
4	A	3059	3007	35.30
5	A	3032	2980	0.73
6	A	3017	2965	24.77
7	A	2994	2942	16.26
8	A	2982	2931	34.83
9	A	1764	1733	330.42
10	A	1485	1459	7.52
11	A	1477	1451	8.72
12	A	1473	1447	1.61
13	A	1459	1434	4.59
14	A	1389	1365	1.76
15	A	1351	1327	20.58
16	A	1331	1308	46.33
17	A	1297	1275	7.07
18	A	1266	1245	3.33
19	A	1234	1212	9.24
20	A	1167	1147	134.70
21	A	1086	1068	8.23
22	A	1047	1029	131.52
23	A	1023	1005	2.22
24	A	896	881	1.92
25	A	876	861	4.77
26	A	855	840	10.85
27	A	744	731	1.76
28	A	723	710	39.26
29	A	615	604	75.22
30	A	567	557	46.31
31	A	421	413	3.30
32	A	326	320	1.02
33	A	241	237	0.03
34	A	182	179	0.09
35	A	80	79	0.40
36	A	8i	7i	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	1.174	-0.128	0.116
C2	-0.243	-0.099	0.644
C3	-1.268	0.031	-0.509
C4	-2.712	0.027	0.008
O5	1.686	1.135	-0.043
O6	1.806	-1.128	-0.184
H7	-0.413	-1.037	1.188
H8	-0.362	0.743	1.340
H9	-1.118	-0.802	-1.212
H10	-1.069	0.959	-1.063
H11	-3.427	0.111	-0.822
H12	-2.936	-0.902	0.552
H13	-2.890	0.869	0.693
H14	2.577	1.021	-0.425

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5125	2.5256	3.8908	1.3713	1.2202	2.1195	2.1479	2.7336	2.7577	4.7016	4.2047	4.2243	1.8923
C2	1.5125		1.5478	2.5527	2.3903	2.4374	1.0971	1.0984	2.1689	2.1719	3.5112	2.8113	2.8189	3.2170
C3	2.5256	1.5478		1.5342	3.1875	3.3006	2.1789	2.1785	1.1000	1.0998	2.1830	2.1858	2.1863	3.9712
C4	3.8908	2.5527	1.5342		4.5356	4.6671	2.7944	2.7946	2.1721	2.1719	1.0986	1.0996	1.0997	5.3991
O5	1.3713	2.3903	3.1875	4.5356		2.2700	3.2607	2.5014	3.6027	2.9431	5.2719	5.0852	4.6424	0.9761
O6	1.2202	2.4374	3.3006	4.6671	2.2700		2.6096	3.2429	3.1164	3.6600	5.4149	4.8034	5.1775	2.2961
H7	2.1195	1.0971	2.1789	2.7944	3.2607	2.6096		1.7864	2.5119	3.0791	3.7998	2.6049	3.1642	3.9716
H8	2.1479	1.0984	2.1785	2.7946	2.5014	3.2429	1.7864		3.0773	2.5145	3.8035	3.1544	2.6130	3.4389
H9	2.7336	2.1689	1.1000	2.1721	3.6027	3.1164	2.5119	3.0773		1.7685	2.5133	2.5351	3.0923	4.1949
H10	2.7577	2.1719	1.0998	2.1719	2.9431	3.6600	3.0791	2.5145	1.7685		2.5172	3.0918	2.5317	3.7020
H11	4.7016	3.5112	2.1830	1.0986	5.2719	5.4149	3.7998	3.8035	2.5133	2.5172		1.7766	1.7769	6.0852
H12	4.2047	2.8113	2.1858	1.0996	5.0852	4.8034	2.6049	3.1544	2.5351	3.0918	1.7766		1.7770	5.9196
H13	4.2243	2.8189	2.1863	1.0997	4.6424	5.1775	3.1642	2.6130	3.0923	2.5317	1.7769	1.7770		5.5823
H14	1.8923	3.2170	3.9712	5.3991	0.9761	2.2961	3.9716	3.4389	4.1949	3.7020	6.0852	5.9196	5.5823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.225	C1	C2	H7	107.555
C1	C2	H8	109.682	C1	O5	H14	106.213
C2	C1	O5	111.871	C2	C1	O6	125.894
C2	C3	C4	111.839	C2	C3	H9	108.817
C2	C3	H10	109.057	C3	C2	H7	109.759
C3	C2	H8	109.655	C3	C4	H11	110.947
C3	C4	H12	111.104	C3	C4	H13	111.138
C4	C3	H9	109.996	C4	C3	H10	109.994
O5	C1	O6	122.198	H7	C2	H8	108.914
H9	C3	H10	107.006	H11	C4	H12	107.841
H11	C4	H13	107.859	H12	C4	H13	107.800

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

using model chemistry: B97D3/6-31+G**

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	0.216
2	C	-0.297
3	C	-0.050
4	C	-0.587
5	O	-0.388
6	O	-0.406
7	H	0.178
8	H	0.171
9	H	0.168
10	H	0.166
11	H	0.159
12	H	0.156
13	H	0.156
14	H	0.358

	x	y	z	Total
	-1.220	1.400	0.138	1.862
CHELPG
AIM
ESP

	x	y	z
x	10.175	-0.087	-0.369
y	-0.087	8.293	0.046
z	-0.369	0.046	7.084

<r²>	211.106
(<r²>)^1/2	14.530

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

using model chemistry: B97D3/6-31+G**

States and conformations

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