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	hartrees
Energy at 0K	-307.471733
Energy at 298.15K	-307.480927
HF Energy	-307.471733
Nuclear repulsion energy	237.334541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3632	3588	40.50
2	A	3042	3005	29.08
3	A	3035	2999	48.20
4	A	3012	2975	0.09
5	A	2989	2953	1.74
6	A	2983	2947	21.18
7	A	2964	2928	11.60
8	A	2963	2927	18.13
9	A	1758	1737	251.97
10	A	1457	1439	7.45
11	A	1450	1432	7.78
12	A	1439	1421	3.22
13	A	1402	1385	15.54
14	A	1366	1349	14.18
15	A	1362	1346	37.93
16	A	1309	1293	20.47
17	A	1283	1267	0.01
18	A	1243	1228	2.98
19	A	1210	1195	0.12
20	A	1122	1109	123.64
21	A	1084	1071	1.14
22	A	1074	1061	131.68
23	A	1032	1020	20.67
24	A	913	902	8.92
25	A	856	845	1.10
26	A	842	832	9.55
27	A	727	718	15.98
28	A	645	638	70.01
29	A	611	604	22.94
30	A	509	503	21.95
31	A	437	431	13.54
32	A	335	331	2.68
33	A	244	241	0.07
34	A	171	169	2.09
35	A	93	92	0.19
36	A	37	37	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.166	0.112	0.122
C2	0.241	-0.103	0.631
C3	1.273	0.092	-0.496
C4	2.708	-0.062	0.004
O5	-1.795	-1.073	-0.147
O6	-1.689	1.188	-0.068
H7	0.419	0.639	1.423
H8	0.339	-1.108	1.063
H9	1.130	1.091	-0.935
H10	1.075	-0.637	-1.296
H11	3.429	0.091	-0.810
H12	2.935	0.670	0.794
H13	2.881	-1.065	0.420
H14	-2.673	-0.832	-0.503

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5109	2.5155	3.8793	1.3685	1.2117	2.1170	2.1533	2.7103	2.7552	4.6885	4.1925	4.2251	1.8851
C2	1.5109		1.5405	2.5462	2.3857	2.4246	1.0993	1.0986	2.1609	2.1672	3.5047	2.8076	2.8185	3.2107
C3	2.5155	1.5405		1.5276	3.3002	3.1872	2.1696	2.1780	1.1004	1.1012	2.1792	2.1813	2.1831	4.0531
C4	3.8793	2.5462	1.5276		4.6176	4.5722	2.7824	2.7981	2.1686	2.1657	1.0986	1.0999	1.0998	5.4598
O5	1.3685	2.3857	3.3002	4.6176		2.2650	3.2092	2.4533	3.7228	3.1218	5.3932	5.1279	4.7104	0.9780
O6	1.2117	2.4246	3.1872	4.5722	2.2650		2.6399	3.2654	2.9513	3.5326	5.2873	4.7324	5.1191	2.2881
H7	2.1170	1.0993	2.1696	2.7824	3.2092	2.6399		1.7853	2.5038	3.0743	3.7877	2.5934	3.1577	3.9286
H8	2.1533	1.0986	2.1780	2.7981	2.4533	3.2654	1.7853		3.0750	2.5163	3.8077	3.1580	2.6229	3.4060
H9	2.7103	2.1609	1.1004	2.1686	3.7228	2.9513	2.5038	3.0750		1.7661	2.5105	2.5347	3.0910	4.2836
H10	2.7552	2.1672	1.1012	2.1657	3.1218	3.5326	3.0743	2.5163	1.7661		2.5120	3.0881	2.5286	3.8362
H11	4.6885	3.5047	2.1792	1.0986	5.3932	5.2873	3.7877	3.8077	2.5105	2.5120		1.7752	1.7752	6.1797
H12	4.1925	2.8076	2.1813	1.0999	5.1279	4.7324	2.5934	3.1580	2.5347	3.0881	1.7752		1.7755	5.9488
H13	4.2251	2.8185	2.1831	1.0998	4.7104	5.1191	3.1577	2.6229	3.0910	2.5286	1.7752	1.7755		5.6356
H14	1.8851	3.2107	4.0531	5.4598	0.9780	2.2881	3.9286	3.4060	4.2836	3.8362	6.1797	5.9488	5.6356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.046	C1	C2	H7	107.351
C1	C2	H8	110.215	C1	O5	H14	105.693
C2	C1	O5	111.800	C2	C1	O6	125.530
C2	C3	C4	112.171	C2	C3	H9	108.668
C2	C3	H10	109.116	C3	C2	H7	109.410
C3	C2	H8	110.102	C3	C4	H11	111.103
C3	C4	H12	111.189	C3	C4	H13	111.340
C4	C3	H9	110.154	C4	C3	H10	109.885
O5	C1	O6	122.646	H7	C2	H8	108.643
H9	C3	H10	106.683	H11	C4	H12	107.698
H11	C4	H13	107.695	H12	C4	H13	107.638

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.214
2	C	-0.139
3	C	-0.062
4	C	-0.252
5	O	-0.236
6	O	-0.276
7	H	0.087
8	H	0.087
9	H	0.068
10	H	0.067
11	H	0.085
12	H	0.075
13	H	0.075
14	H	0.206

	x	y	z	Total
	0.418	-1.431	-0.000	1.491
CHELPG
AIM
ESP

	x	y	z
x	10.569	0.004	0.000
y	0.004	8.620	0.000
z	0.000	0.000	6.802

<r²>	215.040
(<r²>)^1/2	14.664

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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