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	hartrees
Energy at 0K	-307.644572
Energy at 298.15K	-307.654133
HF Energy	-307.644572
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3843	3843	64.87
2	A	3147	3147	31.83
3	A	3136	3136	24.35
4	A	3130	3130	25.61
5	A	3106	3106	0.28
6	A	3071	3071	22.15
7	A	3058	3058	8.27
8	A	3049	3049	24.28
9	A	1883	1883	305.75
10	A	1521	1521	5.80
11	A	1510	1510	6.87
12	A	1508	1508	1.88
13	A	1490	1490	7.82
14	A	1431	1431	4.04
15	A	1411	1411	49.71
16	A	1397	1397	26.36
17	A	1342	1342	1.41
18	A	1310	1310	1.68
19	A	1275	1275	22.34
20	A	1227	1227	136.82
21	A	1129	1129	6.58
22	A	1099	1099	71.30
23	A	1066	1066	3.65
24	A	938	938	0.66
25	A	909	909	2.58
26	A	893	893	6.14
27	A	773	773	11.36
28	A	744	744	37.07
29	A	630	630	70.60
30	A	587	587	48.15
31	A	437	437	3.19
32	A	340	340	1.03
33	A	273	273	0.05
34	A	191	191	0.03
35	A	105	105	0.23
36	A	67	67	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	1.184	-0.143	0.080
C2	-0.235	-0.374	0.533
C3	-1.260	0.210	-0.451
C4	-2.694	-0.032	0.013
O5	1.507	1.165	0.107
O6	1.958	-0.988	-0.281
H7	-0.375	-1.451	0.641
H8	-0.368	0.094	1.515
H9	-1.107	-0.243	-1.437
H10	-1.077	1.283	-0.564
H11	-3.413	0.376	-0.702
H12	-2.896	-1.103	0.121
H13	-2.876	0.441	0.984
H14	2.415	1.224	-0.214

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5077	2.5261	3.8802	1.3481	1.2014	2.1107	2.1268	2.7503	2.7506	4.6923	4.1924	4.2010	1.8627
C2	1.5077		1.5356	2.5358	2.3632	2.4190	1.0919	1.0955	2.1582	2.1582	3.4906	2.7900	2.8005	3.1830
C3	2.5261	1.5356		1.5265	2.9797	3.4380	2.1761	2.1618	1.0958	1.0943	2.1742	2.1747	2.1737	3.8190
C4	3.8802	2.5358	1.5265		4.3690	4.7581	2.7902	2.7714	2.1596	2.1624	1.0933	1.0948	1.0950	5.2653
O5	1.3481	2.3632	2.9797	4.3690		2.2344	3.2667	2.5778	3.3469	2.6727	5.0481	4.9533	4.5287	0.9644
O6	1.2014	2.4190	3.4380	4.7581	2.2344		2.5507	3.1315	3.3598	3.8018	5.5577	4.8726	5.1977	2.2600
H7	2.1107	1.0919	2.1761	2.7902	3.2667	2.5507		1.7750	2.5128	3.0697	3.7913	2.5985	3.1555	3.9581
H8	2.1268	1.0955	2.1618	2.7714	2.5778	3.1315	1.7750		3.0616	2.4982	3.7770	3.1256	2.5878	3.4652
H9	2.7503	2.1582	1.0958	2.1596	3.3469	3.3598	2.5128	3.0616		1.7583	2.4981	2.5233	3.0752	4.0065
H10	2.7506	2.1582	1.0943	2.1624	2.6727	3.8018	3.0697	2.4982	1.7583		2.5093	3.0775	2.5184	3.5099
H11	4.6923	3.4906	2.1742	1.0933	5.0481	5.5577	3.7913	3.7770	2.4981	2.5093		1.7693	1.7697	5.9091
H12	4.1924	2.7900	2.1747	1.0948	4.9533	4.8726	2.5985	3.1256	2.5233	3.0775	1.7693		1.7684	5.8080
H13	4.2010	2.8005	2.1737	1.0950	4.5287	5.1977	3.1555	2.5878	3.0752	2.5184	1.7697	1.7684		5.4811
H14	1.8627	3.1830	3.8190	5.2653	0.9644	2.2600	3.9581	3.4652	4.0065	3.5099	5.9091	5.8080	5.4811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.199	C1	C2	H7	107.490
C1	C2	H8	108.533	C1	O5	H14	106.124
C2	C1	O5	111.568	C2	C1	O6	126.108
C2	C3	C4	111.810	C2	C3	H9	109.055
C2	C3	H10	109.141	C3	C2	H7	110.692
C3	C2	H8	109.354	C3	C4	H11	111.100
C3	C4	H12	111.055	C3	C4	H13	110.962
C4	C3	H9	109.790	C4	C3	H10	110.105
O5	C1	O6	122.319	H7	C2	H8	108.473
H9	C3	H10	106.804	H11	C4	H12	107.917
H11	C4	H13	107.937	H12	C4	H13	107.722

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

using model chemistry: wB97X-D/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	0.410
2	C	-0.315
3	C	-0.226
4	C	-0.429
5	O	-0.394
6	O	-0.356
7	H	0.151
8	H	0.147
9	H	0.135
10	H	0.141
11	H	0.140
12	H	0.138
13	H	0.136
14	H	0.322

	x	y	z	Total
	-1.145	1.341	0.290	1.787
CHELPG
AIM
ESP

	x	y	z
x	8.736	-0.054	-0.277
y	-0.054	7.174	0.063
z	-0.277	0.063	6.153

<r²>	207.246
(<r²>)^1/2	14.396

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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