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	hartrees
Energy at 0K	-307.704032
Energy at 298.15K	-307.713599
HF Energy	-307.704032
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3841	3674	69.99
2	A	3140	3004	31.51
3	A	3125	2989	29.82
4	A	3120	2984	33.78
5	A	3097	2962	0.16
6	A	3067	2934	23.04
7	A	3053	2920	10.33
8	A	3043	2911	27.39
9	A	1873	1791	343.25
10	A	1519	1453	9.57
11	A	1509	1443	6.62
12	A	1507	1442	4.81
13	A	1490	1426	10.01
14	A	1432	1370	7.36
15	A	1410	1349	31.90
16	A	1395	1334	43.07
17	A	1343	1284	2.23
18	A	1311	1254	1.36
19	A	1276	1220	34.69
20	A	1228	1175	144.92
21	A	1130	1081	7.14
22	A	1101	1053	78.12
23	A	1065	1019	3.91
24	A	938	897	0.96
25	A	911	871	2.29
26	A	893	854	8.48
27	A	775	741	11.82
28	A	744	712	40.87
29	A	632	604	76.04
30	A	588	563	53.82
31	A	440	421	2.95
32	A	341	326	1.19
33	A	266	254	0.03
34	A	192	183	0.02
35	A	103	99	0.22
36	A	64	61	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	1.183	-0.144	0.081
C2	-0.235	-0.371	0.532
C3	-1.260	0.215	-0.448
C4	-2.693	-0.034	0.012
O5	1.512	1.163	0.106
O6	1.953	-0.991	-0.282
H7	-0.375	-1.448	0.636
H8	-0.365	0.092	1.515
H9	-1.106	-0.231	-1.436
H10	-1.081	1.289	-0.554
H11	-3.412	0.378	-0.699
H12	-2.894	-1.105	0.111
H13	-2.878	0.431	0.985
H14	2.419	1.223	-0.215

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5053	2.5253	3.8777	1.3487	1.2010	2.1061	2.1232	2.7470	2.7535	4.6899	4.1881	4.1999	1.8672
C2	1.5053		1.5345	2.5342	2.3645	2.4157	1.0911	1.0947	2.1561	2.1564	3.4883	2.7894	2.7989	3.1856
C3	2.5253	1.5345		1.5253	2.9822	3.4365	2.1741	2.1607	1.0950	1.0933	2.1728	2.1734	2.1722	3.8222
C4	3.8777	2.5342	1.5253		4.3733	4.7527	2.7858	2.7730	2.1576	2.1605	1.0924	1.0939	1.0941	5.2693
O5	1.3487	2.3645	2.9822	4.3733		2.2332	3.2656	2.5797	3.3435	2.6792	5.0516	4.9555	4.5369	0.9643
O6	1.2010	2.4157	3.4365	4.7527	2.2332		2.5438	3.1267	3.3567	3.8053	5.5532	4.8640	5.1932	2.2638
H7	2.1061	1.0911	2.1741	2.7858	3.2656	2.5438		1.7741	2.5114	3.0670	3.7870	2.5955	3.1498	3.9585
H8	2.1232	1.0947	2.1607	2.7730	2.5797	3.1267	1.7741		3.0592	2.4946	3.7770	3.1298	2.5902	3.4678
H9	2.7470	2.1561	1.0950	2.1576	3.3435	3.3567	2.5114	3.0592		1.7575	2.4969	2.5204	3.0727	4.0039
H10	2.7535	2.1564	1.0933	2.1605	2.6792	3.8053	3.0670	2.4946	1.7575		2.5070	3.0751	2.5166	3.5175
H11	4.6899	3.4883	2.1728	1.0924	5.0516	5.5532	3.7870	3.7770	2.4969	2.5070		1.7673	1.7676	5.9125
H12	4.1881	2.7894	2.1734	1.0939	4.9555	4.8640	2.5955	3.1298	2.5204	3.0751	1.7673		1.7675	5.8097
H13	4.1999	2.7989	2.1722	1.0941	4.5369	5.1932	3.1498	2.5902	3.0727	2.5166	1.7676	1.7675		5.4891
H14	1.8672	3.1856	3.8222	5.2693	0.9643	2.2638	3.9585	3.4678	4.0039	3.5175	5.9125	5.8097	5.4891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.350	C1	C2	H7	107.343
C1	C2	H8	108.465	C1	O5	H14	106.470
C2	C1	O5	111.768	C2	C1	O6	126.034
C2	C3	C4	111.831	C2	C3	H9	109.018
C2	C3	H10	109.138	C3	C2	H7	110.664
C3	C2	H8	109.399	C3	C4	H11	111.122
C3	C4	H12	111.082	C3	C4	H13	110.977
C4	C3	H9	109.766	C4	C3	H10	110.095
O5	C1	O6	122.191	H7	C2	H8	108.514
H9	C3	H10	106.860	H11	C4	H12	107.865
H11	C4	H13	107.876	H12	C4	H13	107.767

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

using model chemistry: wB97X-D/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	0.325
2	C	-0.252
3	C	-0.271
4	C	-0.319
5	O	-0.332
6	O	-0.341
7	H	0.151
8	H	0.146
9	H	0.131
10	H	0.140
11	H	0.125
12	H	0.118
13	H	0.116
14	H	0.263

	x	y	z	Total
	-1.148	1.341	0.283	1.788
CHELPG
AIM
ESP

	x	y	z
x	8.874	-0.094	-0.314
y	-0.094	7.325	0.051
z	-0.314	0.051	6.268

<r²>	207.580
(<r²>)^1/2	14.408

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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