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	hartrees
Energy at 0K	-307.385734
Energy at 298.15K	-307.395170
HF Energy	-307.089187
Nuclear repulsion energy	238.488410

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3700	3509	54.51
2	A	3167	3004	36.86
3	A	3158	2995	30.16
4	A	3152	2989	22.89
5	A	3127	2966	0.55
6	A	3097	2937	22.67
7	A	3083	2924	9.79
8	A	3079	2920	21.34
9	A	1845	1749	272.31
10	A	1559	1479	4.86
11	A	1550	1470	7.13
12	A	1545	1466	1.05
13	A	1525	1446	5.23
14	A	1463	1387	2.07
15	A	1423	1350	18.64
16	A	1402	1329	47.41
17	A	1355	1285	2.69
18	A	1325	1256	1.87
19	A	1291	1224	10.64
20	A	1232	1169	141.85
21	A	1141	1082	6.35
22	A	1106	1049	93.53
23	A	1070	1015	5.99
24	A	938	890	0.91
25	A	911	864	2.61
26	A	887	841	9.14
27	A	770	731	9.68
28	A	738	700	53.56
29	A	636	603	75.15
30	A	582	552	45.13
31	A	432	410	3.04
32	A	336	318	1.24
33	A	254	241	0.05
34	A	191	181	0.04
35	A	98	93	0.23
36	A	41	39	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.184	-0.146	0.082
C2	-0.236	-0.378	0.532
C3	-1.263	0.222	-0.443
C4	-2.699	-0.040	0.008
O5	1.506	1.175	0.108
O6	1.969	-0.996	-0.285
H7	-0.376	-1.456	0.626
H8	-0.366	0.075	1.521
H9	-1.103	-0.207	-1.438
H10	-1.086	1.298	-0.530
H11	-3.416	0.390	-0.696
H12	-2.901	-1.113	0.078
H13	-2.889	0.401	0.992
H14	2.424	1.229	-0.217

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5075	2.5291	3.8847	1.3603	1.2138	2.1082	2.1266	2.7471	2.7586	4.6957	4.1979	4.2088	1.8761
C2	1.5075		1.5373	2.5402	2.3720	2.4313	1.0918	1.0952	2.1595	2.1578	3.4940	2.8017	2.8026	3.1972
C3	2.5291	1.5373		1.5277	2.9796	3.4570	2.1784	2.1637	1.0957	1.0937	2.1744	2.1767	2.1757	3.8289
C4	3.8847	2.5402	1.5277		4.3780	4.7734	2.7901	2.7826	2.1598	2.1636	1.0933	1.0942	1.0944	5.2829
O5	1.3603	2.3720	2.9796	4.3780		2.2547	3.2763	2.5911	3.3333	2.6718	5.0484	4.9660	4.5494	0.9757
O6	1.2138	2.4313	3.4570	4.7734	2.2547		2.5566	3.1400	3.3751	3.8277	5.5754	4.8848	5.2132	2.2725
H7	2.1082	1.0918	2.1784	2.7901	3.2763	2.5566		1.7736	2.5201	3.0700	3.7949	2.6071	3.1465	3.9702
H8	2.1266	1.0952	2.1637	2.7826	2.5911	3.1400	1.7736		3.0627	2.4940	3.7835	3.1494	2.5983	3.4845
H9	2.7471	2.1595	1.0957	2.1598	3.3333	3.3751	2.5201	3.0627		1.7577	2.5010	2.5204	3.0759	4.0000
H10	2.7586	2.1578	1.0937	2.1636	2.6718	3.8277	3.0700	2.4940	1.7577		2.5060	3.0786	2.5241	3.5247
H11	4.6957	3.4940	2.1744	1.0933	5.0484	5.5754	3.7949	3.7835	2.5010	2.5060		1.7677	1.7679	5.9196
H12	4.1979	2.8017	2.1767	1.0942	4.9660	4.8848	2.6071	3.1494	2.5204	3.0786	1.7677		1.7681	5.8255
H13	4.2088	2.8026	2.1757	1.0944	4.5494	5.2132	3.1465	2.5983	3.0759	2.5241	1.7679	1.7681		5.5118
H14	1.8761	3.1972	3.8289	5.2829	0.9757	2.2725	3.9702	3.4845	4.0000	3.5247	5.9196	5.8255	5.5118

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.322	C1	C2	H7	107.316
C1	C2	H8	108.544	C1	O5	H14	105.677
C2	C1	O5	111.505	C2	C1	O6	126.281
C2	C3	C4	111.944	C2	C3	H9	109.046
C2	C3	H10	109.028	C3	C2	H7	110.763
C3	C2	H8	109.404	C3	C4	H11	111.035
C3	C4	H12	111.161	C3	C4	H13	111.070
C4	C3	H9	109.732	C4	C3	H10	110.143
O5	C1	O6	122.205	H7	C2	H8	108.379
H9	C3	H10	106.805	H11	C4	H12	107.819
H11	C4	H13	107.824	H12	C4	H13	107.776

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

using model chemistry: B2PLYP=FULL/6-31G*

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/6-31G*

States and conformations

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