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	hartrees
Energy at 0K	-306.016763
Energy at 298.15K	-306.026228
HF Energy	-306.016763
Nuclear repulsion energy	237.247777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3472	3350	11.13
2	A	3147	3036	26.97
3	A	3125	3015	6.48
4	A	3115	3005	32.94
5	A	3100	2991	12.29
6	A	3070	2962	20.17
7	A	3056	2949	0.57
8	A	3047	2940	20.63
9	A	1792	1729	206.89
10	A	1572	1517	7.67
11	A	1568	1513	8.66
12	A	1559	1505	2.45
13	A	1528	1474	5.17
14	A	1463	1412	4.35
15	A	1401	1352	2.80
16	A	1387	1338	25.85
17	A	1352	1305	8.49
18	A	1335	1288	1.77
19	A	1299	1253	1.52
20	A	1193	1151	69.60
21	A	1141	1101	13.09
22	A	1076	1038	162.51
23	A	1026	990	14.85
24	A	920	888	1.91
25	A	913	881	5.11
26	A	852	823	13.36
27	A	776	748	8.68
28	A	699	675	66.25
29	A	614	592	83.71
30	A	561	541	47.52
31	A	424	409	3.09
32	A	343	331	1.28
33	A	253	244	0.04
34	A	202	195	0.06
35	A	98	95	0.09
36	A	62	60	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.196	-0.164	0.057
C2	-0.223	-0.543	0.407
C3	-1.261	0.295	-0.379
C4	-2.704	-0.076	0.013
O5	1.352	1.213	0.156
O6	2.117	-0.902	-0.268
H7	-0.342	-1.611	0.208
H8	-0.369	-0.367	1.481
H9	-1.115	0.131	-1.454
H10	-1.066	1.352	-0.177
H11	-3.426	0.526	-0.549
H12	-2.905	-1.134	-0.195
H13	-2.871	0.099	1.083
H14	2.294	1.435	-0.085

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5107	2.5372	3.9017	1.3891	1.2239	2.1170	2.1258	2.7773	2.7333	4.7125	4.2219	4.2026	1.9443
C2	1.5107		1.5483	2.5549	2.3724	2.4621	1.0924	1.0978	2.1713	2.1547	3.5090	2.8111	2.8067	3.2391
C3	2.5372	1.5483		1.5415	2.8203	3.5852	2.1958	2.1666	1.0967	1.0932	2.1842	2.1861	2.1836	3.7448
C4	3.9017	2.5549	1.5415		4.2584	4.8995	2.8237	2.7735	2.1726	2.1814	1.0953	1.0962	1.0964	5.2228
O5	1.3891	2.3724	2.8203	4.2584		2.2886	3.2929	2.6854	3.1385	2.4449	4.8780	4.8734	4.4640	0.9977
O6	1.2239	2.4621	3.5852	4.8995	2.2886		2.6028	3.0862	3.5948	3.9013	5.7308	5.0279	5.2634	2.3502
H7	2.1170	1.0924	2.1958	2.8237	3.2929	2.6028		1.7799	2.5289	3.0740	3.8277	2.6383	3.1757	4.0382
H8	2.1258	1.0978	2.1666	2.7735	2.6854	3.0862	1.7799		3.0691	2.4880	3.7765	3.1351	2.5758	3.5761
H9	2.7773	2.1713	1.0967	2.1726	3.1385	3.5948	2.5289	3.0691		1.7669	2.5128	2.5273	3.0849	3.8988
H10	2.7333	2.1547	1.0932	2.1814	2.4449	3.9013	3.0740	2.4880	1.7669		2.5273	3.0916	2.5321	3.3630
H11	4.7125	3.5090	2.1842	1.0953	4.8780	5.7308	3.8277	3.7765	2.5128	2.5273		1.7752	1.7752	5.8105
H12	4.2219	2.8111	2.1861	1.0962	4.8734	5.0279	2.6383	3.1351	2.5273	3.0916	1.7752		1.7760	5.8001
H13	4.2026	2.8067	2.1836	1.0964	4.4640	5.2634	3.1757	2.5758	3.0849	2.5321	1.7752	1.7760		5.4610
H14	1.9443	3.2391	3.7448	5.2228	0.9977	2.3502	4.0382	3.5761	3.8988	3.3630	5.8105	5.8001	5.4610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.074	C1	C2	H7	107.753
C1	C2	H8	108.123	C1	O5	H14	107.973
C2	C1	O5	109.724	C2	C1	O6	128.108
C2	C3	C4	111.562	C2	C3	H9	109.159
C2	C3	H10	108.081	C3	C2	H7	111.341
C3	C2	H8	108.732	C3	C4	H11	110.721
C3	C4	H12	110.826	C3	C4	H13	110.611
C4	C3	H9	109.732	C4	C3	H10	110.627
O5	C1	O6	122.168	H7	C2	H8	108.717
H9	C3	H10	107.575	H11	C4	H12	108.203
H11	C4	H13	108.187	H12	C4	H13	108.194

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

using model chemistry: B3LYP/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	0.624
2	C	-0.453
3	C	-0.380
4	C	-0.554
5	O	-0.551
6	O	-0.480
7	H	0.221
8	H	0.228
9	H	0.197
10	H	0.218
11	H	0.193
12	H	0.189
13	H	0.188
14	H	0.360

	x	y	z	Total
	-0.988	1.124	0.282	1.523
CHELPG
AIM
ESP

	x	y	z
x	7.980	-0.013	-0.328
y	-0.013	6.556	0.096
z	-0.328	0.096	5.129

<r²>	209.598
(<r²>)^1/2	14.477

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

using model chemistry: B3LYP/3-21G

States and conformations

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