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	hartrees
Energy at 0K	-307.359072
Energy at 298.15K	-307.368462
HF Energy	-307.359072
Nuclear repulsion energy	239.177386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3750	3564	57.01
2	A	3162	3005	30.07
3	A	3154	2997	26.55
4	A	3147	2990	22.63
5	A	3121	2966	0.26
6	A	3085	2931	26.73
7	A	3074	2921	3.40
8	A	3069	2916	21.97
9	A	1887	1794	314.03
10	A	1535	1458	6.78
11	A	1526	1450	9.07
12	A	1521	1445	1.63
13	A	1498	1424	7.77
14	A	1440	1369	5.54
15	A	1417	1346	61.09
16	A	1400	1330	18.66
17	A	1341	1275	1.31
18	A	1307	1242	1.40
19	A	1277	1213	33.08
20	A	1233	1172	141.24
21	A	1134	1078	7.92
22	A	1104	1049	58.38
23	A	1078	1024	7.27
24	A	944	897	1.38
25	A	902	857	2.37
26	A	887	843	6.84
27	A	763	725	24.03
28	A	734	697	44.92
29	A	637	605	74.38
30	A	582	553	44.10
31	A	433	412	3.49
32	A	335	318	1.10
33	A	249	236	0.04
34	A	189	179	0.02
35	A	95	90	0.23
36	A	31	30	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	1.187	-0.146	0.068
C2	-0.233	-0.437	0.472
C3	-1.267	0.267	-0.411
C4	-2.693	-0.058	0.013
O5	1.464	1.175	0.132
O6	2.009	-0.959	-0.281
H7	-0.362	-1.523	0.438
H8	-0.364	-0.113	1.513
H9	-1.113	-0.033	-1.456
H10	-1.098	1.349	-0.368
H11	-3.421	0.449	-0.630
H12	-2.890	-1.135	-0.045
H13	-2.882	0.259	1.045
H14	2.390	1.264	-0.152

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5049	2.5345	3.8820	1.3505	1.2076	2.1054	2.1206	2.7616	2.7645	4.6987	4.1972	4.2040	1.8654
C2	1.5049		1.5319	2.5318	2.3650	2.4215	1.0935	1.0981	2.1576	2.1550	3.4879	2.7957	2.7981	3.1874
C3	2.5345	1.5319		1.5230	2.9289	3.5001	2.1781	2.1591	1.0975	1.0957	2.1727	2.1757	2.1743	3.7991
C4	3.8820	2.5318	1.5230		4.3380	4.7965	2.7861	2.7710	2.1570	2.1614	1.0950	1.0962	1.0964	5.2547
O5	1.3505	2.3650	2.9289	4.3380		2.2406	3.2715	2.6282	3.2594	2.6157	4.9973	4.9320	4.5339	0.9724
O6	1.2076	2.4215	3.5001	4.7965	2.2406		2.5405	3.0929	3.4616	3.8705	5.6202	4.9075	5.2112	2.2586
H7	2.1054	1.0935	2.1781	2.7861	3.2715	2.5405		1.7725	2.5239	3.0718	3.7930	2.6032	3.1450	3.9600
H8	2.1206	1.0981	2.1591	2.7710	2.6282	3.0929	1.7725		3.0626	2.4927	3.7749	3.1388	2.5871	3.5003
H9	2.7616	2.1576	1.0975	2.1570	3.2594	3.4616	2.5239	3.0626		1.7584	2.4982	2.5218	3.0767	3.9564
H10	2.7645	2.1550	1.0957	2.1614	2.6157	3.8705	3.0718	2.4927	1.7584		2.5057	3.0800	2.5238	3.4949
H11	4.6987	3.4879	2.1727	1.0950	4.9973	5.6202	3.7930	3.7749	2.4982	2.5057		1.7696	1.7698	5.8873
H12	4.1972	2.7957	2.1757	1.0962	4.9320	4.9075	2.6032	3.1388	2.5218	3.0800	1.7696		1.7697	5.8001
H13	4.2040	2.7981	2.1743	1.0964	4.5339	5.2112	3.1450	2.5871	3.0767	2.5238	1.7698	1.7697		5.4981
H14	1.8654	3.1874	3.7991	5.2547	0.9724	2.2586	3.9600	3.5003	3.9564	3.4949	5.8873	5.8001	5.4981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.147	C1	C2	H7	107.184
C1	C2	H8	108.089	C1	O5	H14	105.687
C2	C1	O5	111.722	C2	C1	O6	126.076
C2	C3	C4	111.944	C2	C3	H9	109.168
C2	C3	H10	109.072	C3	C2	H7	111.028
C3	C2	H8	109.259	C3	C4	H11	111.128
C3	C4	H12	111.289	C3	C4	H13	111.169
C4	C3	H9	109.731	C4	C3	H10	110.180
O5	C1	O6	122.201	H7	C2	H8	107.960
H9	C3	H10	106.595	H11	C4	H12	107.721
H11	C4	H13	107.723	H12	C4	H13	107.636

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

using model chemistry: PBE1PBE/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	0.574
2	C	-0.402
3	C	-0.334
4	C	-0.523
5	O	-0.576
6	O	-0.466
7	H	0.202
8	H	0.198
9	H	0.180
10	H	0.193
11	H	0.180
12	H	0.176
13	H	0.174
14	H	0.425

	x	y	z	Total
	-1.146	1.302	0.312	1.762
CHELPG
AIM
ESP

	x	y	z
x	8.396	-0.098	-0.307
y	-0.098	6.938	0.107
z	-0.307	0.107	5.733

<r²>	207.826
(<r²>)^1/2	14.416

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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