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	hartrees
Energy at 0K	-307.015012
Energy at 298.15K	-307.024471
HF Energy	-305.988381
Nuclear repulsion energy	239.219659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3823	3648	61.56
2	A	3159	3015	28.90
3	A	3140	2997	33.13
4	A	3136	2993	32.93
5	A	3115	2973	0.27
6	A	3089	2948	19.63
7	A	3072	2932	11.51
8	A	3060	2921	25.12
9	A	1861	1776	320.35
10	A	1533	1463	6.64
11	A	1526	1457	6.52
12	A	1519	1449	1.38
13	A	1505	1436	6.09
14	A	1451	1385	3.93
15	A	1432	1366	12.67
16	A	1403	1339	46.76
17	A	1351	1290	1.92
18	A	1327	1267	1.66
19	A	1291	1233	30.91
20	A	1242	1185	140.73
21	A	1143	1091	3.11
22	A	1110	1059	85.90
23	A	1073	1024	6.40
24	A	940	898	1.59
25	A	911	869	1.54
26	A	889	848	10.17
27	A	764	729	7.75
28	A	725	692	31.41
29	A	621	592	62.32
30	A	569	543	74.70
31	A	441	421	2.59
32	A	336	321	1.40
33	A	245	234	0.03
34	A	189	180	0.10
35	A	94	89	0.22
36	A	45	43	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.182	-0.150	0.077
C2	-0.237	-0.386	0.524
C3	-1.258	0.264	-0.418
C4	-2.692	-0.056	-0.002
O5	1.509	1.166	0.113
O6	1.956	-0.996	-0.292
H7	-0.385	-1.465	0.564
H8	-0.355	0.020	1.533
H9	-1.081	-0.097	-1.436
H10	-1.102	1.344	-0.428
H11	-3.410	0.413	-0.678
H12	-2.871	-1.134	-0.016
H13	-2.893	0.306	1.009
H14	2.421	1.228	-0.202

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5064	2.5242	3.8762	1.3564	1.2041	2.1027	2.1234	2.7224	2.7755	4.6876	4.1719	4.2051	1.8740
C2	1.5064		1.5339	2.5324	2.3716	2.4180	1.0899	1.0935	2.1532	2.1558	3.4857	2.7910	2.7871	3.1931
C3	2.5242	1.5339		1.5269	2.9583	3.4545	2.1715	2.1638	1.0942	1.0919	2.1724	2.1719	2.1706	3.8094
C4	3.8762	2.5324	1.5269		4.3766	4.7509	2.7619	2.7977	2.1572	2.1618	1.0917	1.0928	1.0931	5.2755
O5	1.3564	2.3716	2.9583	4.3766		2.2441	3.2727	2.6076	3.2708	2.6716	5.0384	4.9487	4.5736	0.9667
O6	1.2041	2.4180	3.4545	4.7509	2.2441		2.5360	3.1141	3.3672	3.8526	5.5611	4.8368	5.1864	2.2738
H7	2.1027	1.0899	2.1715	2.7619	3.2727	2.5360		1.7735	2.5206	3.0642	3.7708	2.5741	3.1025	3.9637
H8	2.1234	1.0935	2.1638	2.7977	2.6076	3.1141	1.7735		3.0583	2.4812	3.7917	3.1726	2.6077	3.4884
H9	2.7224	2.1532	1.0942	2.1572	3.2708	3.3672	2.5206	3.0583		1.7588	2.5020	2.5093	3.0701	3.9419
H10	2.7755	2.1558	1.0919	2.1618	2.6716	3.8526	3.0642	2.4812	1.7588		2.5018	3.0732	2.5206	3.5314
H11	4.6876	3.4857	2.1724	1.0917	5.0384	5.5611	3.7708	3.7917	2.5020	2.5018		1.7669	1.7678	5.9066
H12	4.1719	2.7910	2.1719	1.0928	4.9487	4.8368	2.5741	3.1726	2.5093	3.0732	1.7669		1.7682	5.7981
H13	4.2051	2.7871	2.1706	1.0931	4.5736	5.1864	3.1025	2.6077	3.0701	2.5206	1.7678	1.7682		5.5274
H14	1.8740	3.1931	3.8094	5.2755	0.9667	2.2738	3.9637	3.4884	3.9419	3.5314	5.9066	5.7981	5.5274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.244	C1	C2	H7	107.070
C1	C2	H8	108.464	C1	O5	H14	106.329
C2	C1	O5	111.767	C2	C1	O6	125.904
C2	C3	C4	111.659	C2	C3	H9	108.880
C2	C3	H10	109.219	C3	C2	H7	110.571
C3	C2	H8	109.747	C3	C4	H11	111.025
C3	C4	H12	110.917	C3	C4	H13	110.799
C4	C3	H9	109.669	C4	C3	H10	110.168
O5	C1	O6	122.321	H7	C2	H8	108.633
H9	C3	H10	107.131	H11	C4	H12	107.964
H11	C4	H13	108.027	H12	C4	H13	107.982

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

using model chemistry: CCSD/TZVP

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: CCSD/TZVP

States and conformations

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