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	hartrees
Energy at 0K	-307.412519
Energy at 298.15K	-307.421766
HF Energy	-307.412519
Nuclear repulsion energy	237.544397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3593	3556	18.89
2	A	3053	3021	39.75
3	A	3041	3009	35.44
4	A	3034	3003	29.40
5	A	3007	2976	0.23
6	A	2984	2953	30.41
7	A	2969	2938	12.30
8	A	2965	2934	23.51
9	A	1778	1760	294.48
10	A	1476	1461	9.77
11	A	1469	1454	10.65
12	A	1461	1446	2.26
13	A	1438	1423	6.04
14	A	1377	1362	3.89
15	A	1341	1327	29.92
16	A	1335	1321	10.47
17	A	1296	1283	1.60
18	A	1255	1242	0.13
19	A	1233	1220	29.58
20	A	1172	1160	134.92
21	A	1087	1075	8.15
22	A	1049	1038	82.67
23	A	1033	1022	19.67
24	A	902	893	1.89
25	A	870	861	2.89
26	A	848	840	11.85
27	A	741	733	26.96
28	A	721	713	37.01
29	A	625	619	67.12
30	A	568	562	41.55
31	A	418	414	2.87
32	A	324	320	0.88
33	A	243	240	0.03
34	A	181	179	0.02
35	A	93	92	0.19
36	A	26	25	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.189	-0.148	0.084
C2	-0.236	-0.357	0.544
C3	-1.269	0.205	-0.452
C4	-2.708	-0.034	0.010
O5	1.525	1.179	0.099
O6	1.963	-1.010	-0.281
H7	-0.379	-1.439	0.682
H8	-0.369	0.134	1.523
H9	-1.110	-0.263	-1.439
H10	-1.087	1.284	-0.586
H11	-3.431	0.370	-0.715
H12	-2.920	-1.109	0.127
H13	-2.904	0.450	0.980
H14	2.444	1.222	-0.234

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5116	2.5400	3.8985	1.3682	1.2149	2.1167	2.1391	2.7598	2.7703	4.7168	4.2199	4.2321	1.8857
C2	1.5116		1.5413	2.5493	2.3784	2.4376	1.0997	1.1035	2.1688	2.1665	3.5104	2.8184	2.8215	3.2072
C3	2.5400	1.5413		1.5297	3.0092	3.4572	2.1868	2.1717	1.1038	1.1020	2.1843	2.1883	2.1873	3.8563
C4	3.8985	2.5493	1.5297		4.4034	4.7803	2.8019	2.7907	2.1684	2.1723	1.1008	1.1020	1.1022	5.3086
O5	1.3682	2.3784	3.0092	4.4034		2.2638	3.2883	2.5894	3.3743	2.7016	5.0869	4.9989	4.5739	0.9794
O6	1.2149	2.4376	3.4572	4.7803	2.2638		2.5678	3.1623	3.3679	3.8280	5.5847	4.9012	5.2355	2.2838
H7	2.1167	1.0997	2.1868	2.8019	3.2883	2.5678		1.7838	2.5324	3.0858	3.8134	2.6224	3.1681	3.9864
H8	2.1391	1.1035	2.1717	2.7907	2.5894	3.1623	1.7838		3.0788	2.5071	3.8003	3.1628	2.6119	3.4913
H9	2.7598	2.1688	1.1038	2.1684	3.3743	3.3679	2.5324	3.0788		1.7668	2.5122	2.5380	3.0948	4.0364
H10	2.7703	2.1665	1.1020	2.1723	2.7016	3.8280	3.0858	2.5071	1.7668		2.5197	3.0976	2.5398	3.5490
H11	4.7168	3.5104	2.1843	1.1008	5.0869	5.5847	3.8134	3.8003	2.5122	2.5197		1.7767	1.7770	5.9565
H12	4.2199	2.8184	2.1883	1.1020	4.9989	4.9012	2.6224	3.1628	2.5380	3.0976	1.7767		1.7775	5.8604
H13	4.2321	2.8215	2.1873	1.1022	4.5739	5.2355	3.1681	2.6119	3.0948	2.5398	1.7770	1.7775		5.5388
H14	1.8857	3.2072	3.8563	5.3086	0.9794	2.2838	3.9864	3.4913	4.0364	3.5490	5.9565	5.8604	5.5388

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.606	C1	C2	H7	107.254
C1	C2	H8	108.768	C1	O5	H14	105.681
C2	C1	O5	111.259	C2	C1	O6	126.424
C2	C3	C4	112.219	C2	C3	H9	109.035
C2	C3	H10	108.957	C3	C2	H7	110.683
C3	C2	H8	109.278	C3	C4	H11	111.225
C3	C4	H12	111.473	C3	C4	H13	111.389
C4	C3	H9	109.796	C4	C3	H10	110.209
O5	C1	O6	122.307	H7	C2	H8	108.127
H9	C3	H10	106.449	H11	C4	H12	107.518
H11	C4	H13	107.535	H12	C4	H13	107.494

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

using model chemistry: PBEPBEultrafine/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	0.368
2	C	-0.489
3	C	-0.436
4	C	-0.639
5	O	-0.468
6	O	-0.300
7	H	0.239
8	H	0.235
9	H	0.223
10	H	0.230
11	H	0.222
12	H	0.218
13	H	0.216
14	H	0.381

	x	y	z	Total
	-0.995	1.253	0.208	1.613
CHELPG
AIM
ESP

	x	y	z
x	9.503	0.019	-0.362
y	0.019	7.642	0.019
z	-0.362	0.019	6.411

<r²>	210.387
(<r²>)^1/2	14.505

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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