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	hartrees
Energy at 0K	-305.600495
Energy at 298.15K	-305.609992
HF Energy	-305.390478
Nuclear repulsion energy	237.127327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3491	3324	15.92
2	A	3172	3020	26.91
3	A	3151	3000	3.74
4	A	3142	2992	30.56
5	A	3130	2979	12.47
6	A	3097	2949	18.50
7	A	3085	2937	1.71
8	A	3072	2925	19.39
9	A	1767	1682	183.04
10	A	1592	1515	6.93
11	A	1588	1512	8.08
12	A	1580	1504	2.27
13	A	1549	1475	5.09
14	A	1482	1411	4.10
15	A	1418	1350	1.43
16	A	1400	1333	24.05
17	A	1363	1298	11.49
18	A	1350	1286	2.04
19	A	1313	1250	0.42
20	A	1204	1146	58.40
21	A	1154	1098	13.13
22	A	1082	1030	167.43
23	A	1032	983	18.80
24	A	927	883	3.93
25	A	922	878	3.62
26	A	852	812	15.70
27	A	781	744	7.23
28	A	700	667	70.16
29	A	616	587	86.28
30	A	563	536	46.64
31	A	425	405	2.71
32	A	346	329	1.50
33	A	254	242	0.04
34	A	204	194	0.07
35	A	100	95	0.08
36	A	63	60	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.194	-0.165	0.059
C2	-0.225	-0.539	0.417
C3	-1.258	0.295	-0.380
C4	-2.703	-0.078	0.009
O5	1.352	1.216	0.155
O6	2.117	-0.906	-0.272
H7	-0.346	-1.606	0.224
H8	-0.370	-0.354	1.487
H9	-1.108	0.125	-1.451
H10	-1.066	1.351	-0.182
H11	-3.422	0.520	-0.558
H12	-2.899	-1.135	-0.196
H13	-2.872	0.102	1.075
H14	2.291	1.435	-0.093

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5107	2.5331	3.8987	1.3931	1.2288	2.1159	2.1260	2.7678	2.7318	4.7077	4.2138	4.1998	1.9454
C2	1.5107		1.5479	2.5535	2.3737	2.4683	1.0910	1.0956	2.1693	2.1532	3.5063	2.8067	2.8020	3.2383
C3	2.5331	1.5479		1.5421	2.8187	3.5835	2.1932	2.1662	1.0949	1.0913	2.1834	2.1837	2.1813	3.7388
C4	3.8987	2.5535	1.5421		4.2588	4.8986	2.8176	2.7758	2.1718	2.1812	1.0935	1.0942	1.0944	5.2194
O5	1.3931	2.3737	2.8187	4.2588		2.2959	3.2942	2.6833	3.1335	2.4447	4.8770	4.8696	4.4639	0.9960
O6	1.2288	2.4683	3.5835	4.8986	2.2959		2.6079	3.0952	3.5842	3.9025	5.7268	5.0209	5.2648	2.3541
H7	2.1159	1.0910	2.1932	2.8176	3.2942	2.6079		1.7783	2.5260	3.0702	3.8206	2.6294	3.1660	4.0376
H8	2.1260	1.0956	2.1662	2.7758	2.6833	3.0952	1.7783		3.0660	2.4847	3.7765	3.1361	2.5766	3.5740
H9	2.7678	2.1693	1.0949	2.1718	3.1335	3.5842	2.5260	3.0660		1.7649	2.5123	2.5234	3.0810	3.8875
H10	2.7318	2.1532	1.0913	2.1812	2.4447	3.9025	3.0702	2.4847	1.7649		2.5267	3.0880	2.5300	3.3594
H11	4.7077	3.5063	2.1834	1.0935	4.8770	5.7268	3.8206	3.7765	2.5123	2.5267		1.7731	1.7731	5.8050
H12	4.2138	2.8067	2.1837	1.0942	4.8696	5.0209	2.6294	3.1361	2.5234	3.0880	1.7731		1.7737	5.7919
H13	4.1998	2.8020	2.1813	1.0944	4.4639	5.2648	3.1660	2.5766	3.0810	2.5300	1.7731	1.7737		5.4588
H14	1.9454	3.2383	3.7388	5.2194	0.9960	2.3541	4.0376	3.5740	3.8875	3.3594	5.8050	5.7919	5.4588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.821	C1	C2	H7	107.744
C1	C2	H8	108.267	C1	O5	H14	107.877
C2	C1	O5	109.594	C2	C1	O6	128.286
C2	C3	C4	111.454	C2	C3	H9	109.128
C2	C3	H10	108.095	C3	C2	H7	111.236
C3	C2	H8	108.851	C3	C4	H11	110.721
C3	C4	H12	110.701	C3	C4	H13	110.500
C4	C3	H9	109.725	C4	C3	H10	110.675
O5	C1	O6	122.120	H7	C2	H8	108.837
H9	C3	H10	107.665	H11	C4	H12	108.287
H11	C4	H13	108.273	H12	C4	H13	108.270

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/3-21G

States and conformations

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