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	hartrees
Energy at 0K	-307.808129
Energy at 298.15K	-307.817486
HF Energy	-307.808129
Nuclear repulsion energy	238.379731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3722	3722	46.36
2	A	3115	3115	36.12
3	A	3097	3097	40.60
4	A	3092	3092	39.56
5	A	3066	3066	0.05
6	A	3045	3045	27.48
7	A	3031	3031	10.41
8	A	3023	3023	28.67
9	A	1815	1815	316.98
10	A	1522	1522	5.86
11	A	1513	1513	7.50
12	A	1508	1508	1.00
13	A	1487	1487	5.36
14	A	1421	1421	1.54
15	A	1379	1379	12.01
16	A	1364	1364	47.30
17	A	1328	1328	4.32
18	A	1291	1291	2.58
19	A	1260	1260	13.72
20	A	1201	1201	134.55
21	A	1112	1112	5.98
22	A	1072	1072	106.88
23	A	1042	1042	7.16
24	A	915	915	1.20
25	A	889	889	2.63
26	A	866	866	10.70
27	A	753	753	10.93
28	A	725	725	41.06
29	A	623	623	71.52
30	A	570	570	45.47
31	A	419	419	2.55
32	A	322	322	0.99
33	A	244	244	0.03
34	A	181	181	0.02
35	A	98	98	0.22
36	A	40	40	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.187	-0.147	0.081
C2	-0.235	-0.372	0.536
C3	-1.266	0.212	-0.450
C4	-2.704	-0.034	0.012
O5	1.514	1.174	0.105
O6	1.965	-0.997	-0.282
H7	-0.372	-1.450	0.645
H8	-0.365	0.098	1.516
H9	-1.112	-0.240	-1.436
H10	-1.084	1.285	-0.558
H11	-3.420	0.382	-0.702
H12	-2.910	-1.105	0.108
H13	-2.890	0.431	0.986
H14	2.428	1.228	-0.220

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5093	2.5351	3.8931	1.3613	1.2084	2.1084	2.1274	2.7558	2.7597	4.7028	4.2076	4.2156	1.8762
C2	1.5093		1.5415	2.5466	2.3741	2.4287	1.0916	1.0955	2.1620	2.1600	3.4994	2.8066	2.8103	3.1969
C3	2.5351	1.5415		1.5307	2.9937	3.4541	2.1815	2.1657	1.0957	1.0940	2.1756	2.1796	2.1788	3.8376
C4	3.8931	2.5466	1.5307		4.3889	4.7767	2.8000	2.7841	2.1626	2.1664	1.0936	1.0947	1.0949	5.2899
O5	1.3613	2.3741	2.9937	4.3889		2.2509	3.2765	2.5842	3.3570	2.6835	5.0620	4.9770	4.5522	0.9714
O6	1.2084	2.4287	3.4541	4.7767	2.2509		2.5551	3.1403	3.3725	3.8186	5.5751	4.8923	5.2172	2.2726
H7	2.1084	1.0916	2.1815	2.8000	3.2765	2.5551		1.7767	2.5182	3.0716	3.8024	2.6167	3.1610	3.9694
H8	2.1274	1.0955	2.1657	2.7841	2.5842	3.1403	1.7767		3.0640	2.4958	3.7859	3.1482	2.6015	3.4767
H9	2.7558	2.1620	1.0957	2.1626	3.3570	3.3725	2.5182	3.0640		1.7599	2.5013	2.5236	3.0787	4.0199
H10	2.7597	2.1600	1.0940	2.1664	2.6835	3.8186	3.0716	2.4958	1.7599		2.5089	3.0815	2.5252	3.5283
H11	4.7028	3.4994	2.1756	1.0936	5.0620	5.5751	3.8024	3.7859	2.5013	2.5089		1.7687	1.7693	5.9283
H12	4.2076	2.8066	2.1796	1.0947	4.9770	4.8923	2.6167	3.1482	2.5236	3.0815	1.7687		1.7697	5.8347
H13	4.2156	2.8103	2.1788	1.0949	4.5522	5.2172	3.1610	2.6015	3.0787	2.5252	1.7693	1.7697		5.5105
H14	1.8762	3.1969	3.8376	5.2899	0.9714	2.2726	3.9694	3.4767	4.0199	3.5283	5.9283	5.8347	5.5105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.392	C1	C2	H7	107.228
C1	C2	H8	108.469	C1	O5	H14	105.871
C2	C1	O5	111.482	C2	C1	O6	126.315
C2	C3	C4	111.975	C2	C3	H9	108.965
C2	C3	H10	108.905	C3	C2	H7	110.730
C3	C2	H8	109.264	C3	C4	H11	110.894
C3	C4	H12	111.147	C3	C4	H13	111.072
C4	C3	H9	109.741	C4	C3	H10	110.142
O5	C1	O6	122.197	H7	C2	H8	108.657
H9	C3	H10	106.975	H11	C4	H12	107.851
H11	C4	H13	107.887	H12	C4	H13	107.844

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

using model chemistry: TPSSh/6-311G**

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	0.345
2	C	-0.223
3	C	-0.252
4	C	-0.297
5	O	-0.338
6	O	-0.354
7	H	0.140
8	H	0.136
9	H	0.123
10	H	0.132
11	H	0.115
12	H	0.111
13	H	0.109
14	H	0.253

	x	y	z	Total
	-1.163	1.281	0.266	1.751
CHELPG
AIM
ESP

	x	y	z
x	9.291	-0.046	-0.331
y	-0.046	7.475	0.034
z	-0.331	0.034	6.329

<r²>	209.185
(<r²>)^1/2	14.463

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

using model chemistry: TPSSh/6-311G**

States and conformations

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