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	hartrees
Energy at 0K	-304.715465
Energy at 298.15K	-304.725070
HF Energy	-304.173079
Nuclear repulsion energy	237.863859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3679	3437	29.74
2	A	3228	3016	24.75
3	A	3207	2997	3.37
4	A	3194	2984	30.87
5	A	3183	2974	15.35
6	A	3155	2948	12.95
7	A	3142	2936	5.83
8	A	3125	2920	19.47
9	A	1872	1749	229.60
10	A	1627	1520	7.19
11	A	1623	1517	8.02
12	A	1618	1512	1.93
13	A	1589	1485	5.84
14	A	1525	1425	4.34
15	A	1466	1370	1.52
16	A	1449	1354	40.30
17	A	1407	1315	5.40
18	A	1393	1301	1.77
19	A	1350	1262	2.06
20	A	1248	1166	95.18
21	A	1186	1108	18.07
22	A	1130	1056	166.73
23	A	1055	986	8.93
24	A	953	891	3.69
25	A	944	882	1.49
26	A	887	829	11.71
27	A	796	744	8.53
28	A	722	674	63.95
29	A	626	585	107.40
30	A	584	545	66.24
31	A	438	409	2.92
32	A	353	330	1.89
33	A	254	237	0.04
34	A	207	193	0.08
35	A	103	96	0.11
36	A	68	63	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.191	-0.164	0.061
C2	-0.226	-0.519	0.438
C3	-1.255	0.295	-0.384
C4	-2.702	-0.073	0.005
O5	1.380	1.202	0.152
O6	2.084	-0.917	-0.282
H7	-0.353	-1.588	0.277
H8	-0.363	-0.300	1.499
H9	-1.099	0.098	-1.447
H10	-1.069	1.353	-0.213
H11	-3.417	0.509	-0.579
H12	-2.892	-1.132	-0.175
H13	-2.877	0.133	1.063
H14	2.303	1.422	-0.105

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5088	2.5281	3.8953	1.3816	1.2174	2.1115	2.1221	2.7546	2.7364	4.7013	4.2037	4.2007	1.9438
C2	1.5088		1.5481	2.5537	2.3708	2.4521	1.0884	1.0924	2.1674	2.1544	3.5040	2.8043	2.8010	3.2337
C3	2.5281	1.5481		1.5435	2.8376	3.5537	2.1897	2.1672	1.0924	1.0885	2.1820	2.1823	2.1803	3.7427
C4	3.8953	2.5537	1.5435		4.2792	4.8693	2.8093	2.7857	2.1701	2.1791	1.0911	1.0918	1.0920	5.2252
O5	1.3816	2.3708	2.8376	4.2792		2.2747	3.2862	2.6658	3.1500	2.4809	4.9020	4.8794	4.4829	0.9833
O6	1.2174	2.4521	3.5537	4.8693	2.2747		2.5886	3.0887	3.5388	3.8867	5.6913	4.9825	5.2466	2.3560
H7	2.1115	1.0884	2.1897	2.8093	3.2862	2.5886		1.7757	2.5243	3.0668	3.8108	2.6197	3.1545	4.0321
H8	2.1221	1.0924	2.1672	2.7857	2.6658	3.0887	1.7757		3.0633	2.4829	3.7825	3.1461	2.5884	3.5558
H9	2.7546	2.1674	1.0924	2.1701	3.1500	3.5388	2.5243	3.0633		1.7612	2.5094	2.5194	3.0767	3.8900
H10	2.7364	2.1544	1.0885	2.1791	2.4809	3.8867	3.0668	2.4829	1.7612		2.5222	3.0830	2.5274	3.3750
H11	4.7013	3.5040	2.1820	1.0911	4.9020	5.6913	3.8108	3.7825	2.5094	2.5222		1.7698	1.7697	5.8125
H12	4.2037	2.8043	2.1823	1.0918	4.8794	4.9825	2.6197	3.1461	2.5194	3.0830	1.7698		1.7705	5.7900
H13	4.2007	2.8010	2.1803	1.0920	4.4829	5.2466	3.1545	2.5884	3.0767	2.5274	1.7697	1.7705		5.4647
H14	1.9438	3.2337	3.7427	5.2252	0.9833	2.3560	4.0321	3.5558	3.8900	3.3750	5.8125	5.7900	5.4647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.576	C1	C2	H7	107.676
C1	C2	H8	108.272	C1	O5	H14	109.405
C2	C1	O5	110.135	C2	C1	O6	127.851
C2	C3	C4	111.381	C2	C3	H9	109.111
C2	C3	H10	108.327	C3	C2	H7	111.109
C3	C2	H8	109.106	C3	C4	H11	110.659
C3	C4	H12	110.635	C3	C4	H13	110.467
C4	C3	H9	109.644	C4	C3	H10	110.579
O5	C1	O6	122.014	H7	C2	H8	109.025
H9	C3	H10	107.709	H11	C4	H12	108.343
H11	C4	H13	108.319	H12	C4	H13	108.336

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

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

using model chemistry: CISD/3-21G*

States and conformations

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