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	hartrees
Energy at 0K	-307.625424
Energy at 298.15K	-307.634767
HF Energy	-307.625424
Nuclear repulsion energy	236.315966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3574	3438	19.44
2	A	3140	3021	42.15
3	A	3123	3005	39.17
4	A	3119	3001	33.05
5	A	3094	2977	0.36
6	A	3061	2945	28.09
7	A	3048	2933	5.78
8	A	3040	2924	33.38
9	A	1734	1668	245.45
10	A	1561	1502	7.03
11	A	1554	1495	8.15
12	A	1550	1492	1.79
13	A	1525	1467	4.48
14	A	1465	1409	2.43
15	A	1399	1346	4.32
16	A	1371	1319	45.38
17	A	1345	1294	7.84
18	A	1329	1278	8.07
19	A	1283	1234	0.74
20	A	1192	1147	77.43
21	A	1135	1092	9.69
22	A	1079	1038	135.65
23	A	1052	1012	35.08
24	A	926	891	2.52
25	A	908	874	5.12
26	A	858	825	20.18
27	A	770	741	5.34
28	A	702	675	76.01
29	A	621	597	94.18
30	A	559	538	45.88
31	A	420	404	3.75
32	A	330	317	1.66
33	A	237	228	0.06
34	A	187	180	0.07
35	A	93	90	0.19
36	A	43	41	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.186	-0.156	0.075
C2	-0.234	-0.439	0.485
C3	-1.275	0.254	-0.429
C4	-2.714	-0.055	0.016
O5	1.468	1.204	0.129
O6	2.036	-0.983	-0.282
H7	-0.369	-1.524	0.472
H8	-0.373	-0.085	1.515
H9	-1.126	-0.082	-1.463
H10	-1.095	1.335	-0.412
H11	-3.439	0.438	-0.640
H12	-2.913	-1.133	-0.010
H13	-2.893	0.296	1.039
H14	2.399	1.357	-0.155

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5043	2.5450	3.9010	1.3905	1.2382	2.1077	2.1233	2.7772	2.7681	4.7169	4.2145	4.2153	1.9536
C2	1.5043		1.5492	2.5529	2.3921	2.4569	1.0932	1.0975	2.1722	2.1662	3.5082	2.8120	2.8139	3.2508
C3	2.5450	1.5492		1.5372	2.9558	3.5376	2.1895	2.1697	1.0975	1.0955	2.1818	2.1869	2.1851	3.8460
C4	3.9010	2.5529	1.5372		4.3684	4.8486	2.8044	2.7796	2.1700	2.1756	1.0953	1.0965	1.0966	5.3069
O5	1.3905	2.3921	2.9558	4.3684		2.2963	3.3061	2.6406	3.3038	2.6229	5.0253	4.9674	4.5463	0.9854
O6	1.2382	2.4569	3.5376	4.8486	2.2963		2.5773	3.1363	3.4935	3.8977	5.6674	4.9591	5.2607	2.3713
H7	2.1077	1.0932	2.1895	2.8044	3.3061	2.5773		1.7765	2.5290	3.0788	3.8094	2.6196	3.1632	4.0437
H8	2.1233	1.0975	2.1697	2.7796	2.6406	3.1363	1.7765		3.0716	2.5003	3.7840	3.1428	2.5926	3.5431
H9	2.7772	2.1722	1.0975	2.1700	3.3038	3.4935	2.5290	3.0716		1.7641	2.5091	2.5315	3.0865	4.0260
H10	2.7681	2.1662	1.0955	2.1756	2.6229	3.8977	3.0788	2.5003	1.7641		2.5196	3.0910	2.5330	3.5040
H11	4.7169	3.5082	2.1818	1.0953	5.0253	5.6674	3.8094	3.7840	2.5091	2.5196		1.7719	1.7721	5.9298
H12	4.2145	2.8120	2.1869	1.0965	4.9674	4.9591	2.6196	3.1428	2.5315	3.0910	1.7719		1.7733	5.8689
H13	4.2153	2.8139	2.1851	1.0966	4.5463	5.2607	3.1632	2.5926	3.0865	2.5330	1.7721	1.7733		5.5278
H14	1.9536	3.2508	3.8460	5.3069	0.9854	2.3713	4.0437	3.5431	4.0260	3.5040	5.9298	5.8689	5.5278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.901	C1	C2	H7	107.416
C1	C2	H8	108.373	C1	O5	H14	109.436
C2	C1	O5	111.387	C2	C1	O6	126.965
C2	C3	C4	111.611	C2	C3	H9	109.122
C2	C3	H10	108.775	C3	C2	H7	110.730
C3	C2	H8	108.923	C3	C4	H11	110.832
C3	C4	H12	111.168	C3	C4	H13	111.015
C4	C3	H9	109.773	C4	C3	H10	110.329
O5	C1	O6	121.648	H7	C2	H8	108.376
H9	C3	H10	107.114	H11	C4	H12	107.885
H11	C4	H13	107.890	H12	C4	H13	107.910

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

using model chemistry: TPSSh/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	0.480
2	C	-0.324
3	C	-0.292
4	C	-0.450
5	O	-0.559
6	O	-0.422
7	H	0.186
8	H	0.188
9	H	0.162
10	H	0.181
11	H	0.156
12	H	0.153
13	H	0.152
14	H	0.389

	x	y	z	Total
	-1.289	1.255	0.302	1.824
CHELPG
AIM
ESP

	x	y	z
x	8.543	-0.126	-0.380
y	-0.126	7.125	0.149
z	-0.380	0.149	5.594

<r²>	211.672
(<r²>)^1/2	14.549

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

using model chemistry: TPSSh/6-31G

States and conformations

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