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	hartrees
Energy at 0K	-307.082396
Energy at 298.15K	-307.091939
HF Energy	-305.916993
Nuclear repulsion energy	240.569197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3890	3890	71.60
2	A	3215	3215	24.14
3	A	3207	3207	19.56
4	A	3203	3203	12.60
5	A	3176	3176	0.77
6	A	3144	3144	13.01
7	A	3129	3129	7.62
8	A	3121	3121	15.81
9	A	1938	1938	305.88
10	A	1558	1558	5.34
11	A	1551	1551	7.25
12	A	1544	1544	1.65
13	A	1522	1522	9.76
14	A	1459	1459	9.26
15	A	1446	1446	56.45
16	A	1421	1421	13.81
17	A	1367	1367	0.95
18	A	1328	1328	0.34
19	A	1302	1302	43.75
20	A	1255	1255	130.07
21	A	1152	1152	6.54
22	A	1121	1121	62.46
23	A	1094	1094	5.79
24	A	957	957	1.41
25	A	923	923	1.27
26	A	907	907	6.64
27	A	777	777	23.51
28	A	760	760	20.24
29	A	638	638	75.64
30	A	600	600	55.96
31	A	441	441	2.87
32	A	339	339	1.04
33	A	259	259	0.04
34	A	192	192	0.04
35	A	95	95	0.29
36	A	45	45	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	1.175	-0.144	0.084
C2	-0.233	-0.349	0.559
C3	-1.243	0.194	-0.456
C4	-2.677	-0.028	0.006
O5	1.506	1.159	0.095
O6	1.927	-0.997	-0.282
H7	-0.379	-1.415	0.712
H8	-0.358	0.166	1.511
H9	-1.082	-0.298	-1.416
H10	-1.057	1.256	-0.609
H11	-3.388	0.359	-0.722
H12	-2.884	-1.088	0.145
H13	-2.862	0.476	0.955
H14	2.405	1.209	-0.243

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5000	2.5009	3.8553	1.3442	1.1945	2.1038	2.1173	2.7151	2.7247	4.6611	4.1681	4.1767	1.8566
C2	1.5000		1.5317	2.5269	2.3479	2.4065	1.0870	1.0899	2.1505	2.1494	3.4780	2.7832	2.7842	3.1660
C3	2.5009	1.5317		1.5235	2.9654	3.3910	2.1686	2.1576	1.0907	1.0891	2.1676	2.1676	2.1663	3.7920
C4	3.8553	2.5269	1.5235		4.3497	4.7143	2.7764	2.7718	2.1544	2.1570	1.0884	1.0893	1.0894	5.2361
O5	1.3442	2.3479	2.9654	4.3497		2.2287	3.2495	2.5428	3.3330	2.6600	5.0259	4.9321	4.5045	0.9610
O6	1.1945	2.4065	3.3910	4.7143	2.2287		2.5455	3.1285	3.2912	3.7536	5.5029	4.8307	5.1610	2.2571
H7	2.1038	1.0870	2.1686	2.7764	3.2495	2.5455		1.7716	2.5046	3.0565	3.7763	2.5894	3.1309	3.9424
H8	2.1173	1.0899	2.1576	2.7718	2.5428	3.1285	1.7716		3.0512	2.4844	3.7689	3.1337	2.5842	3.4342
H9	2.7151	2.1505	1.0907	2.1544	3.3330	3.2912	2.5046	3.0512		1.7520	2.4960	2.5113	3.0641	3.9757
H10	2.7247	2.1494	1.0891	2.1570	2.6600	3.7536	3.0565	2.4844	1.7520		2.5001	3.0663	2.5126	3.4811
H11	4.6611	3.4780	2.1676	1.0884	5.0259	5.5029	3.7763	3.7689	2.4960	2.5001		1.7608	1.7609	5.8739
H12	4.1681	2.7832	2.1676	1.0893	4.9321	4.8307	2.5894	3.1337	2.5113	3.0663	1.7608		1.7611	5.7787
H13	4.1767	2.7842	2.1663	1.0894	4.5045	5.1610	3.1309	2.5842	3.0641	2.5126	1.7609	1.7611		5.4508
H14	1.8566	3.1660	3.7920	5.2361	0.9610	2.2571	3.9424	3.4342	3.9757	3.4811	5.8739	5.7787	5.4508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.158	C1	C2	H7	107.752
C1	C2	H8	108.643	C1	O5	H14	106.110
C2	C1	O5	111.165	C2	C1	O6	126.157
C2	C3	C4	111.602	C2	C3	H9	109.025
C2	C3	H10	109.025	C3	C2	H7	110.662
C3	C2	H8	109.626	C3	C4	H11	111.078
C3	C4	H12	111.026	C3	C4	H13	110.913
C4	C3	H9	109.892	C4	C3	H10	110.196
O5	C1	O6	122.669	H7	C2	H8	108.937
H9	C3	H10	106.980	H11	C4	H12	107.910
H11	C4	H13	107.908	H12	C4	H13	107.865

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

using model chemistry: MP3=FULL/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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All results from a given calculation for C4H8O2 (Butanoic acid)

using model chemistry: MP3=FULL/6-31G(2df,p)

States and conformations

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