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	hartrees
Energy at 0K	-307.477117
Energy at 298.15K	-307.486489
HF Energy	-307.477117
Nuclear repulsion energy	239.873333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3799	3651	65.79
2	A	3137	3014	22.70
3	A	3123	3001	26.95
4	A	3116	2995	25.80
5	A	3087	2967	0.52
6	A	3069	2949	18.09
7	A	3051	2932	11.78
8	A	3043	2924	20.41
9	A	1854	1782	331.09
10	A	1502	1444	9.63
11	A	1492	1434	9.18
12	A	1488	1430	1.66
13	A	1472	1415	9.35
14	A	1409	1354	5.03
15	A	1394	1339	71.36
16	A	1376	1322	11.59
17	A	1325	1273	1.49
18	A	1290	1240	0.76
19	A	1259	1210	29.74
20	A	1213	1165	134.87
21	A	1120	1077	8.48
22	A	1083	1041	70.21
23	A	1068	1026	9.91
24	A	934	897	1.89
25	A	898	863	1.57
26	A	881	847	7.52
27	A	759	729	24.95
28	A	743	714	17.18
29	A	628	603	71.91
30	A	586	563	50.71
31	A	432	415	3.09
32	A	330	317	0.89
33	A	246	236	0.03
34	A	184	177	0.03
35	A	89	85	0.35
36	A	18	17	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	1.173	-0.139	0.092
C2	-0.237	-0.293	0.577
C3	-1.254	0.164	-0.470
C4	-2.684	-0.015	0.010
O5	1.559	1.152	0.068
O6	1.896	-1.030	-0.265
H7	-0.386	-1.346	0.819
H8	-0.364	0.296	1.489
H9	-1.098	-0.407	-1.390
H10	-1.069	1.212	-0.715
H11	-3.398	0.309	-0.750
H12	-2.896	-1.062	0.240
H13	-2.873	0.568	0.915
H14	2.459	1.159	-0.282

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4998	2.5101	3.8602	1.3480	1.2015	2.1010	2.1225	2.7249	2.7395	4.6695	4.1749	4.1891	1.8650
C2	1.4998		1.5293	2.5268	2.3610	2.4092	1.0900	1.0932	2.1501	2.1510	3.4800	2.7876	2.7929	3.1807
C3	2.5101	1.5293		1.5187	3.0300	3.3754	2.1663	2.1559	1.0938	1.0927	2.1667	2.1682	2.1680	3.8489
C4	3.8602	2.5268	1.5187		4.4010	4.6994	2.7759	2.7691	2.1517	2.1543	1.0914	1.0926	1.0928	5.2834
O5	1.3480	2.3610	3.0300	4.4010		2.2335	3.2533	2.5393	3.4080	2.7427	5.0942	4.9775	4.5496	0.9659
O6	1.2015	2.4092	3.3754	4.6994	2.2335		2.5456	3.1533	3.2588	3.7449	5.4823	4.8184	5.1661	2.2606
H7	2.1010	1.0900	2.1663	2.7759	3.2533	2.5456		1.7736	2.5036	3.0596	3.7774	2.5911	3.1394	3.9467
H8	2.1225	1.0932	2.1559	2.7691	2.5393	3.1533	1.7736		3.0533	2.4887	3.7704	3.1328	2.5881	3.4423
H9	2.7249	2.1501	1.0938	2.1517	3.4080	3.2588	2.5036	3.0533		1.7542	2.4927	2.5142	3.0681	4.0408
H10	2.7395	2.1510	1.0927	2.1543	2.7427	3.7449	3.0596	2.4887	1.7542		2.4985	3.0696	2.5151	3.5547
H11	4.6695	3.4800	2.1667	1.0914	5.0942	5.4823	3.7774	3.7704	2.4927	2.4985		1.7638	1.7641	5.9367
H12	4.1749	2.7876	2.1682	1.0926	4.9775	4.8184	2.5911	3.1328	2.5142	3.0696	1.7638		1.7640	5.8204
H13	4.1891	2.7929	2.1680	1.0928	4.5496	5.1661	3.1394	2.5881	3.0681	2.5151	1.7641	1.7640		5.4964
H14	1.8650	3.1807	3.8489	5.2834	0.9659	2.2606	3.9467	3.4423	4.0408	3.5547	5.9367	5.8204	5.4964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.919	C1	C2	H7	107.383
C1	C2	H8	108.870	C1	O5	H14	106.233
C2	C1	O5	111.899	C2	C1	O6	125.863
C2	C3	C4	111.989	C2	C3	H9	108.974
C2	C3	H10	109.104	C3	C2	H7	110.467
C3	C2	H8	109.463	C3	C4	H11	111.165
C3	C4	H12	111.212	C3	C4	H13	111.191
C4	C3	H9	109.829	C4	C3	H10	110.100
O5	C1	O6	122.226	H7	C2	H8	108.658
H9	C3	H10	106.694	H11	C4	H12	107.722
H11	C4	H13	107.734	H12	C4	H13	107.644

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

using model chemistry: PBE1PBE/cc-pVTZ

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	0.263
2	C	-0.160
3	C	-0.181
4	C	-0.306
5	O	-0.255
6	O	-0.308
7	H	0.111
8	H	0.105
9	H	0.105
10	H	0.107
11	H	0.108
12	H	0.099
13	H	0.097
14	H	0.216

	x	y	z	Total
	-1.190	1.397	0.256	1.853
CHELPG
AIM
ESP

	x	y	z
x	9.621	-0.066	-0.304
y	-0.066	7.749	0.025
z	-0.304	0.025	6.773

<r²>	206.650
(<r²>)^1/2	14.375

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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