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	hartrees
Energy at 0K	-305.668521
Energy at 298.15K	-305.678020
HF Energy	-305.668521
Nuclear repulsion energy	238.295850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3543	3403	21.65
2	A	3171	3046	19.68
3	A	3150	3025	6.23
4	A	3143	3019	25.71
5	A	3126	3003	8.71
6	A	3090	2967	17.17
7	A	3076	2954	0.82
8	A	3062	2941	18.86
9	A	1823	1751	219.19
10	A	1566	1504	9.87
11	A	1563	1501	11.09
12	A	1552	1490	4.53
13	A	1518	1458	7.69
14	A	1459	1402	7.81
15	A	1407	1351	23.80
16	A	1396	1341	20.44
17	A	1359	1305	5.48
18	A	1332	1280	3.77
19	A	1299	1247	2.17
20	A	1198	1150	92.72
21	A	1148	1102	11.65
22	A	1097	1054	136.21
23	A	1055	1013	22.79
24	A	937	900	2.36
25	A	916	879	3.33
26	A	872	838	11.63
27	A	775	745	14.08
28	A	708	680	67.01
29	A	621	597	90.66
30	A	567	545	51.15
31	A	429	412	3.58
32	A	347	333	1.37
33	A	253	243	0.03
34	A	203	195	0.05
35	A	99	95	0.09
36	A	58	56	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.188	-0.162	0.055
C2	-0.224	-0.547	0.395
C3	-1.253	0.306	-0.368
C4	-2.688	-0.082	0.011
O5	1.339	1.206	0.156
O6	2.113	-0.895	-0.264
H7	-0.344	-1.611	0.173
H8	-0.369	-0.394	1.474
H9	-1.104	0.173	-1.447
H10	-1.063	1.359	-0.136
H11	-3.414	0.530	-0.535
H12	-2.881	-1.135	-0.226
H13	-2.855	0.063	1.085
H14	2.278	1.433	-0.078

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5032	2.5217	3.8771	1.3794	1.2220	2.1124	2.1200	2.7609	2.7232	4.6917	4.1935	4.1790	1.9359
C2	1.5032		1.5391	2.5361	2.3604	2.4527	1.0934	1.0991	2.1647	2.1486	3.4931	2.7910	2.7877	3.2254
C3	2.5217	1.5391		1.5336	2.7931	3.5752	2.1894	2.1596	1.0976	1.0944	2.1792	2.1791	2.1766	3.7175
C4	3.8771	2.5361	1.5336		4.2297	4.8762	2.8026	2.7589	2.1677	2.1767	1.0958	1.0968	1.0971	5.1920
O5	1.3794	2.3604	2.7931	4.2297		2.2779	3.2809	2.6857	3.0991	2.4240	4.8503	4.8406	4.4449	0.9939
O6	1.2220	2.4527	3.5752	4.8762	2.2779		2.5957	3.0707	3.5899	3.8959	5.7142	4.9993	5.2362	2.3417
H7	2.1124	1.0934	2.1894	2.8026	3.2809	2.5957		1.7813	2.5264	3.0707	3.8093	2.6114	3.1529	4.0251
H8	2.1200	1.0991	2.1596	2.7589	2.6857	3.0707	1.7813		3.0648	2.4790	3.7630	3.1218	2.5574	3.5710
H9	2.7609	2.1647	1.0976	2.1677	3.0991	3.5899	2.5264	3.0648		1.7683	2.5098	2.5221	3.0810	3.8599
H10	2.7232	2.1486	1.0944	2.1767	2.4240	3.8959	3.0707	2.4790	1.7683		2.5250	3.0878	2.5264	3.3416
H11	4.6917	3.4931	2.1792	1.0958	4.8503	5.7142	3.8093	3.7630	2.5098	2.5250		1.7762	1.7761	5.7812
H12	4.1935	2.7910	2.1791	1.0968	4.8406	4.9993	2.6114	3.1218	2.5221	3.0878	1.7762		1.7768	5.7645
H13	4.1790	2.7877	2.1766	1.0971	4.4449	5.2362	3.1529	2.5574	3.0810	2.5264	1.7761	1.7768		5.4382
H14	1.9359	3.2254	3.7175	5.1920	0.9939	2.3417	4.0251	3.5710	3.8599	3.3416	5.7812	5.7645	5.4382

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.962	C1	C2	H7	107.839
C1	C2	H8	108.101	C1	O5	H14	108.217
C2	C1	O5	109.860	C2	C1	O6	128.015
C2	C3	C4	111.251	C2	C3	H9	109.219
C2	C3	H10	108.163	C3	C2	H7	111.421
C3	C2	H8	108.741	C3	C4	H11	110.848
C3	C4	H12	110.774	C3	C4	H13	110.565
C4	C3	H9	109.830	C4	C3	H10	110.730
O5	C1	O6	122.124	H7	C2	H8	108.673
H9	C3	H10	107.552	H11	C4	H12	108.204
H11	C4	H13	108.180	H12	C4	H13	108.168

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

using model chemistry: PBE1PBE/3-21G

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	0.648
2	C	-0.521
3	C	-0.445
4	C	-0.629
5	O	-0.574
6	O	-0.494
7	H	0.252
8	H	0.259
9	H	0.227
10	H	0.249
11	H	0.220
12	H	0.215
13	H	0.214
14	H	0.378

	x	y	z	Total
	-1.014	1.172	0.295	1.577
CHELPG
AIM
ESP

	x	y	z
x	7.875	-0.045	-0.320
y	-0.045	6.505	0.096
z	-0.320	0.096	5.121

<r²>	207.629
(<r²>)^1/2	14.409

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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