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	hartrees
Energy at 0K	-303.358293
Energy at 298.15K	-303.367021
HF Energy	-303.358293
Nuclear repulsion energy	231.346774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3541	3235	24.18
2	A	3418	3123	3.05
3	A	3417	3122	1.89
4	A	3392	3099	0.96
5	A	3375	3083	0.32
6	A	3280	2997	3.86
7	A	3269	2987	0.75
8	A	3248	2968	2.66
9	A	1836	1678	65.28
10	A	1655	1512	3.25
11	A	1647	1505	4.43
12	A	1630	1489	0.94
13	A	1600	1461	0.99
14	A	1534	1401	0.46
15	A	1464	1337	6.39
16	A	1419	1296	18.59
17	A	1389	1269	0.17
18	A	1355	1238	3.67
19	A	1327	1212	1.69
20	A	1240	1133	70.59
21	A	1171	1069	8.13
22	A	1115	1019	7.79
23	A	1099	1004	39.68
24	A	966	882	2.51
25	A	920	841	5.99
26	A	854	780	2.53
27	A	779	712	5.58
28	A	675	617	52.58
29	A	606	554	14.85
30	A	505	461	24.75
31	A	382	349	1.60
32	A	324	296	1.05
33	A	232	212	0.00
34	A	177	162	0.19
35	A	83	76	0.06
36	A	22	20	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.215	-0.159	0.089
C2	-0.261	-0.353	0.576
C3	-1.297	0.155	-0.480
C4	-2.762	-0.024	0.009
O5	1.528	1.245	0.088
O6	2.045	-1.036	-0.272
H7	-0.419	-1.433	0.774
H8	-0.403	0.199	1.528
H9	-1.153	-0.400	-1.430
H10	-1.100	1.228	-0.688
H11	-3.472	0.344	-0.756
H12	-2.982	-1.090	0.204
H13	-2.934	0.542	0.944
H14	2.508	1.221	-0.266

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5666	2.5945	3.9802	1.4381	1.2613	2.1822	2.1949	2.8231	2.8075	4.7890	4.3007	4.2938	1.9241
C2	1.5666		1.5642	2.5854	2.4488	2.5510	1.1090	1.1103	2.1956	2.1908	3.5452	2.8432	2.8428	3.2951
C3	2.5945	1.5642		1.5552	3.0810	3.5547	2.2065	2.1990	1.1097	1.1097	2.2008	2.2043	2.2042	3.9574
C4	3.9802	2.5854	1.5552		4.4750	4.9213	2.8399	2.8149	2.1919	2.1943	1.1062	1.1062	1.1062	5.4224
O5	1.4381	2.4488	3.0810	4.4750		2.3667	3.3814	2.6268	3.4923	2.7403	5.1508	5.0805	4.5981	1.0418
O6	1.2613	2.5510	3.5547	4.9213	2.3667		2.7062	3.2809	3.4604	3.8976	5.7084	5.0504	5.3636	2.3045
H7	2.1822	1.1090	2.2065	2.8399	3.3814	2.7062		1.7982	2.5430	3.1115	3.8501	2.6487	3.2029	4.0856
H8	2.1949	1.1103	2.1990	2.8149	2.6268	3.2809	1.7982		3.1103	2.5406	3.8285	3.1732	2.6203	3.5690
H9	2.8231	2.1956	1.1097	2.1919	3.4923	3.4604	2.5430	3.1103		1.7893	2.5278	2.5484	3.1142	4.1694
H10	2.8075	2.1908	1.1097	2.1943	2.7403	3.8976	3.1115	2.5406	1.7893		2.5328	3.1161	2.5491	3.6327
H11	4.7890	3.5452	2.2008	1.1062	5.1508	5.7084	3.8501	3.8285	2.5278	2.5328		1.7934	1.7935	6.0644
H12	4.3007	2.8432	2.2043	1.1062	5.0805	5.0504	2.6487	3.1732	2.5484	3.1161	1.7934		1.7928	5.9755
H13	4.2938	2.8428	2.2042	1.1062	4.5981	5.3636	3.2029	2.6203	3.1142	2.5491	1.7935	1.7928		5.6164
H14	1.9241	3.2951	3.9574	5.4224	1.0418	2.3045	4.0856	3.5690	4.1694	3.6327	6.0644	5.9755	5.6164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.933	C1	C2	H7	108.071
C1	C2	H8	108.966	C1	O5	H14	100.548
C2	C1	O5	109.094	C2	C1	O6	128.535
C2	C3	C4	111.956	C2	C3	H9	109.216
C2	C3	H10	108.846	C3	C2	H7	110.103
C3	C2	H8	109.441	C3	C4	H11	110.436
C3	C4	H12	110.714	C3	C4	H13	110.701
C4	C3	H9	109.536	C4	C3	H10	109.729
O5	C1	O6	122.367	H7	C2	H8	108.243
H9	C3	H10	107.448	H11	C4	H12	108.310
H11	C4	H13	108.327	H12	C4	H13	108.267

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

using model chemistry: PBEPBE/STO-3G

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	0.162
2	C	-0.161
3	C	-0.138
4	C	-0.232
5	O	-0.191
6	O	-0.202
7	H	0.088
8	H	0.088
9	H	0.078
10	H	0.081
11	H	0.080
12	H	0.078
13	H	0.078
14	H	0.191

	x	y	z	Total
	-0.403	0.838	0.070	0.932
CHELPG
AIM
ESP

	x	y	z
x	5.161	0.084	-0.420
y	0.084	4.214	0.075
z	-0.420	0.075	2.883

<r²>	216.987
(<r²>)^1/2	14.730

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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