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	hartrees
Energy at 0K	-305.929158
Energy at 298.15K	-305.938776
HF Energy	-305.929158
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3606	3606	27.71
2	A	3189	3189	18.70
3	A	3167	3167	5.95
4	A	3160	3160	25.71
5	A	3141	3141	11.09
6	A	3110	3110	15.86
7	A	3099	3099	1.74
8	A	3078	3078	18.66
9	A	1834	1834	224.92
10	A	1578	1578	11.53
11	A	1575	1575	11.86
12	A	1569	1569	3.25
13	A	1537	1537	8.55
14	A	1477	1477	8.99
15	A	1422	1422	5.62
16	A	1412	1412	38.92
17	A	1371	1371	6.44
18	A	1353	1353	4.26
19	A	1313	1313	1.84
20	A	1210	1210	91.57
21	A	1157	1157	16.01
22	A	1105	1105	155.12
23	A	1051	1051	12.06
24	A	939	939	1.80
25	A	934	934	5.30
26	A	877	877	11.19
27	A	794	794	10.58
28	A	714	714	63.92
29	A	620	620	99.02
30	A	573	573	56.70
31	A	435	435	3.68
32	A	351	351	1.49
33	A	268	268	0.04
34	A	204	204	0.08
35	A	113	113	0.11
36	A	77	77	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.189	-0.162	0.058
C2	-0.226	-0.528	0.418
C3	-1.254	0.301	-0.378
C4	-2.693	-0.078	0.008
O5	1.363	1.201	0.154
O6	2.095	-0.909	-0.273
H7	-0.353	-1.596	0.232
H8	-0.369	-0.336	1.488
H9	-1.102	0.132	-1.449
H10	-1.071	1.360	-0.179
H11	-3.415	0.515	-0.561
H12	-2.881	-1.138	-0.196
H13	-2.865	0.102	1.075
H14	2.294	1.422	-0.095

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5055	2.5246	3.8831	1.3775	1.2204	2.1135	2.1221	2.7580	2.7347	4.6946	4.1935	4.1874	1.9369
C2	1.5055		1.5424	2.5409	2.3637	2.4519	1.0915	1.0966	2.1661	2.1529	3.4954	2.7928	2.7911	3.2273
C3	2.5246	1.5424		1.5371	2.8183	3.5629	2.1872	2.1615	1.0956	1.0924	2.1792	2.1800	2.1778	3.7312
C4	3.8831	2.5409	1.5371		4.2555	4.8678	2.7978	2.7674	2.1679	2.1755	1.0943	1.0954	1.0956	5.2082
O5	1.3775	2.3637	2.8183	4.2555		2.2740	3.2831	2.6728	3.1286	2.4619	4.8799	4.8590	4.4643	0.9881
O6	1.2204	2.4519	3.5629	4.8678	2.2740		2.5931	3.0830	3.5620	3.8962	5.6987	4.9825	5.2383	2.3459
H7	2.1135	1.0915	2.1872	2.7978	3.2831	2.5931		1.7798	2.5250	3.0694	3.8028	2.6046	3.1465	4.0277
H8	2.1221	1.0966	2.1615	2.7674	2.6728	3.0830	1.7798		3.0639	2.4792	3.7687	3.1293	2.5673	3.5618
H9	2.7580	2.1661	1.0956	2.1679	3.1286	3.5620	2.5250	3.0639		1.7669	2.5075	2.5204	3.0790	3.8762
H10	2.7347	2.1529	1.0924	2.1755	2.4619	3.8962	3.0694	2.4792	1.7669		2.5208	3.0847	2.5238	3.3662
H11	4.6946	3.4954	2.1792	1.0943	4.8799	5.6987	3.8028	3.7687	2.5075	2.5208		1.7750	1.7747	5.7990
H12	4.1935	2.7928	2.1800	1.0954	4.8590	4.9825	2.6046	3.1293	2.5204	3.0847	1.7750		1.7755	5.7743
H13	4.1874	2.7911	2.1778	1.0956	4.4643	5.2383	3.1465	2.5673	3.0790	2.5238	1.7747	1.7755		5.4514
H14	1.9369	3.2273	3.7312	5.2082	0.9881	2.3459	4.0277	3.5618	3.8762	3.3662	5.7990	5.7743	5.4514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.842	C1	C2	H7	107.880
C1	C2	H8	108.255	C1	O5	H14	108.810
C2	C1	O5	110.068	C2	C1	O6	127.876
C2	C3	C4	111.196	C2	C3	H9	109.219
C2	C3	H10	108.381	C3	C2	H7	111.124
C3	C2	H8	108.803	C3	C4	H11	110.698
C3	C4	H12	110.694	C3	C4	H13	110.508
C4	C3	H9	109.727	C4	C3	H10	110.518
O5	C1	O6	122.056	H7	C2	H8	108.854
H9	C3	H10	107.717	H11	C4	H12	108.315
H11	C4	H13	108.274	H12	C4	H13	108.266

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

using model chemistry: wB97X-D/3-21G

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	0.652
2	C	-0.503
3	C	-0.426
4	C	-0.610
5	O	-0.583
6	O	-0.497
7	H	0.245
8	H	0.251
9	H	0.219
10	H	0.241
11	H	0.214
12	H	0.208
13	H	0.208
14	H	0.382

	x	y	z	Total
	-1.009	1.211	0.289	1.603
CHELPG
AIM
ESP

	x	y	z
x	7.670	-0.080	-0.326
y	-0.080	6.448	0.116
z	-0.326	0.116	5.114

<r²>	207.962
(<r²>)^1/2	14.421

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

using model chemistry: wB97X-D/3-21G

States and conformations

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