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	hartrees
Energy at 0K	-307.388963
Energy at 298.15K	-307.398367
HF Energy	-307.388963
Nuclear repulsion energy	239.599871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3812	3648	60.08
2	A	3150	3015	26.96
3	A	3142	3007	23.14
4	A	3135	3000	18.48
5	A	3107	2974	0.33
6	A	3072	2940	22.64
7	A	3060	2928	5.14
8	A	3054	2922	19.99
9	A	1877	1797	302.09
10	A	1504	1439	5.81
11	A	1494	1430	7.67
12	A	1489	1425	1.43
13	A	1467	1404	8.02
14	A	1409	1349	7.19
15	A	1400	1340	65.26
16	A	1379	1319	6.36
17	A	1324	1267	1.21
18	A	1287	1231	1.31
19	A	1259	1205	31.35
20	A	1217	1165	129.10
21	A	1122	1074	7.50
22	A	1087	1041	49.69
23	A	1070	1024	14.90
24	A	937	896	1.41
25	A	895	857	2.54
26	A	878	841	5.83
27	A	757	725	24.76
28	A	731	699	28.04
29	A	631	604	68.07
30	A	581	556	43.21
31	A	430	412	3.20
32	A	333	318	0.87
33	A	248	238	0.04
34	A	187	179	0.02
35	A	97	93	0.26
36	A	37	35	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	1.186	-0.145	0.070
C2	-0.232	-0.428	0.485
C3	-1.263	0.249	-0.422
C4	-2.690	-0.049	0.014
O5	1.467	1.172	0.129
O6	1.997	-0.960	-0.282
H7	-0.360	-1.513	0.484
H8	-0.364	-0.070	1.513
H9	-1.112	-0.090	-1.454
H10	-1.085	1.330	-0.420
H11	-3.415	0.436	-0.646
H12	-2.893	-1.125	-0.000
H13	-2.875	0.309	1.033
H14	2.385	1.256	-0.162

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5044	2.5293	3.8784	1.3482	1.2017	2.1053	2.1196	2.7577	2.7516	4.6928	4.1965	4.1989	1.8580
C2	1.5044		1.5309	2.5317	2.3606	2.4161	1.0926	1.0970	2.1555	2.1524	3.4868	2.7941	2.7984	3.1777
C3	2.5293	1.5309		1.5220	2.9342	3.4798	2.1771	2.1575	1.0968	1.0949	2.1716	2.1738	2.1724	3.7929
C4	3.8784	2.5317	1.5220		4.3348	4.7842	2.7916	2.7677	2.1563	2.1606	1.0939	1.0953	1.0954	5.2431
O5	1.3482	2.3606	2.9342	4.3348		2.2348	3.2668	2.6099	3.2783	2.6148	4.9978	4.9305	4.5189	0.9661
O6	1.2017	2.4161	3.4798	4.7842	2.2348		2.5389	3.0963	3.4342	3.8414	5.6009	4.9013	5.2035	2.2525
H7	2.1053	1.0926	2.1771	2.7916	3.2668	2.5389		1.7726	2.5186	3.0691	3.7956	2.6082	3.1537	3.9515
H8	2.1196	1.0970	2.1575	2.7677	2.6099	3.0963	1.7726		3.0599	2.4927	3.7721	3.1312	2.5848	3.4811
H9	2.7577	2.1555	1.0968	2.1563	3.2783	3.4342	2.5186	3.0599		1.7563	2.4968	2.5219	3.0747	3.9626
H10	2.7516	2.1524	1.0949	2.1606	2.6148	3.8414	3.0691	2.4927	1.7563		2.5061	3.0781	2.5218	3.4795
H11	4.6928	3.4868	2.1716	1.0939	4.9978	5.6009	3.7956	3.7721	2.4968	2.5061		1.7682	1.7685	5.8772
H12	4.1965	2.7941	2.1738	1.0953	4.9305	4.9013	2.6082	3.1312	2.5219	3.0781	1.7682		1.7676	5.7926
H13	4.1989	2.7984	2.1724	1.0954	4.5189	5.2035	3.1537	2.5848	3.0747	2.5218	1.7685	1.7676		5.4765
H14	1.8580	3.1777	3.7929	5.2431	0.9661	2.2525	3.9515	3.4811	3.9626	3.4795	5.8772	5.7926	5.4765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.872	C1	C2	H7	107.265
C1	C2	H8	108.111	C1	O5	H14	105.621
C2	C1	O5	111.574	C2	C1	O6	126.100
C2	C3	C4	112.047	C2	C3	H9	109.114
C2	C3	H10	108.981	C3	C2	H7	111.068
C3	C2	H8	109.260	C3	C4	H11	111.171
C3	C4	H12	111.265	C3	C4	H13	111.143
C4	C3	H9	109.787	C4	C3	H10	110.231
O5	C1	O6	122.325	H7	C2	H8	108.108
H9	C3	H10	106.518	H11	C4	H12	107.747
H11	C4	H13	107.756	H12	C4	H13	107.585

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

using model chemistry: PBE1PBE/6-31G(2df,p)

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	0.426
2	C	-0.332
3	C	-0.241
4	C	-0.450
5	O	-0.394
6	O	-0.360
7	H	0.157
8	H	0.155
9	H	0.140
10	H	0.149
11	H	0.146
12	H	0.145
13	H	0.143
14	H	0.316

	x	y	z	Total
	-1.167	1.303	0.313	1.777
CHELPG
AIM
ESP

	x	y	z
x	8.861	-0.036	-0.269
y	-0.036	7.171	0.052
z	-0.269	0.052	6.109

<r²>	207.068
(<r²>)^1/2	14.390

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

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

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