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	hartrees
Energy at 0K	-307.724119
Energy at 298.15K	-307.733489
HF Energy	-307.724119
Nuclear repulsion energy	238.123950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3752	3605	47.47
2	A	3128	3006	35.43
3	A	3117	2995	31.20
4	A	3111	2989	28.08
5	A	3087	2966	0.23
6	A	3054	2935	31.16
7	A	3043	2924	4.64
8	A	3040	2921	21.61
9	A	1848	1775	295.25
10	A	1524	1464	4.14
11	A	1514	1454	6.39
12	A	1509	1450	1.03
13	A	1488	1429	4.74
14	A	1429	1373	1.37
15	A	1394	1339	19.99
16	A	1380	1326	48.66
17	A	1332	1279	1.79
18	A	1301	1250	2.80
19	A	1265	1216	15.18
20	A	1212	1164	144.41
21	A	1119	1075	5.53
22	A	1087	1044	86.01
23	A	1047	1006	4.07
24	A	923	886	0.63
25	A	894	859	2.36
26	A	873	839	8.19
27	A	759	729	11.96
28	A	723	694	50.53
29	A	626	601	71.31
30	A	574	551	42.66
31	A	430	413	3.26
32	A	332	319	1.09
33	A	249	239	0.04
34	A	188	180	0.03
35	A	94	90	0.22
36	A	38	36	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	1.194	-0.147	0.069
C2	-0.233	-0.430	0.483
C3	-1.276	0.261	-0.417
C4	-2.710	-0.055	0.013
O5	1.483	1.180	0.129
O6	2.010	-0.970	-0.283
H7	-0.362	-1.515	0.469
H8	-0.362	-0.086	1.517
H9	-1.122	-0.058	-1.455
H10	-1.105	1.343	-0.394
H11	-3.435	0.442	-0.639
H12	-2.910	-1.131	-0.027
H13	-2.900	0.281	1.039
H14	2.407	1.263	-0.161

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5117	2.5494	3.9052	1.3592	1.2111	2.1095	2.1255	2.7736	2.7785	4.7191	4.2211	4.2287	1.8748
C2	1.5117		1.5407	2.5491	2.3787	2.4305	1.0928	1.0974	2.1640	2.1614	3.5029	2.8141	2.8158	3.2014
C3	2.5494	1.5407		1.5307	2.9579	3.5109	2.1846	2.1665	1.0970	1.0949	2.1781	2.1826	2.1814	3.8249
C4	3.9052	2.5491	1.5307		4.3725	4.8169	2.8021	2.7888	2.1626	2.1667	1.0944	1.0956	1.0958	5.2871
O5	1.3592	2.3787	2.9579	4.3725		2.2508	3.2830	2.6323	3.2903	2.6456	5.0314	4.9661	4.5659	0.9722
O6	1.2111	2.4305	3.5109	4.8169	2.2508		2.5473	3.1056	3.4659	3.8813	5.6358	4.9292	5.2363	2.2711
H7	2.1095	1.0928	2.1846	2.8021	3.2830	2.5473		1.7721	2.5297	3.0760	3.8076	2.6237	3.1606	3.9726
H8	2.1255	1.0974	2.1665	2.7888	2.6323	3.1056	1.7721		3.0675	2.4989	3.7908	3.1575	2.6090	3.5070
H9	2.7736	2.1640	1.0970	2.1626	3.2903	3.4659	2.5297	3.0675		1.7574	2.5027	2.5276	3.0814	3.9843
H10	2.7785	2.1614	1.0949	2.1667	2.6456	3.8813	3.0760	2.4989	1.7574		2.5092	3.0843	2.5303	3.5211
H11	4.7191	3.5029	2.1781	1.0944	5.0314	5.6358	3.8076	3.7908	2.5027	2.5092		1.7684	1.7686	5.9184
H12	4.2211	2.8141	2.1826	1.0956	4.9661	4.9292	2.6237	3.1575	2.5276	3.0843	1.7684		1.7687	5.8330
H13	4.2287	2.8158	2.1814	1.0958	4.5659	5.2363	3.1606	2.6090	3.0814	2.5303	1.7686	1.7687		5.5292
H14	1.8748	3.2014	3.8249	5.2871	0.9722	2.2711	3.9726	3.5070	3.9843	3.5211	5.9184	5.8330	5.5292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.274	C1	C2	H7	107.080
C1	C2	H8	108.052	C1	O5	H14	105.856
C2	C1	O5	111.787	C2	C1	O6	126.061
C2	C3	C4	112.193	C2	C3	H9	109.097
C2	C3	H10	109.009	C3	C2	H7	110.965
C3	C2	H8	109.271	C3	C4	H11	111.048
C3	C4	H12	111.340	C3	C4	H13	111.231
C4	C3	H9	109.671	C4	C3	H10	110.111
O5	C1	O6	122.151	H7	C2	H8	108.023
H9	C3	H10	106.596	H11	C4	H12	107.705
H11	C4	H13	107.706	H12	C4	H13	107.634

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

using model chemistry: B3LYPultrafine/6-31G**

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	0.546
2	C	-0.226
3	C	-0.187
4	C	-0.319
5	O	-0.479
6	O	-0.461
7	H	0.128
8	H	0.126
9	H	0.108
10	H	0.121
11	H	0.108
12	H	0.108
13	H	0.106
14	H	0.321

	x	y	z	Total
	-1.165	1.284	0.312	1.762
CHELPG
AIM
ESP

	x	y	z
x	8.607	-0.068	-0.313
y	-0.068	7.052	0.100
z	-0.313	0.100	5.817

<r²>	209.891
(<r²>)^1/2	14.488

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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