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	hartrees
Energy at 0K	-307.334606
Energy at 298.15K	-307.343832
HF Energy	-307.334606
Nuclear repulsion energy	237.021112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3559	3500	28.10
2	A	3067	3017	38.34
3	A	3062	3012	27.15
4	A	3054	3004	18.73
5	A	3026	2977	0.64
6	A	2993	2943	32.50
7	A	2982	2932	15.68
8	A	2980	2931	7.82
9	A	1794	1765	265.07
10	A	1490	1465	5.53
11	A	1481	1457	7.94
12	A	1475	1451	1.35
13	A	1451	1427	4.48
14	A	1391	1368	2.08
15	A	1350	1328	22.30
16	A	1342	1320	32.82
17	A	1298	1276	1.60
18	A	1261	1240	1.50
19	A	1233	1213	15.23
20	A	1177	1157	132.73
21	A	1092	1074	7.58
22	A	1056	1039	70.00
23	A	1037	1020	17.82
24	A	907	892	1.43
25	A	869	855	2.80
26	A	850	836	9.36
27	A	741	729	15.42
28	A	710	698	49.60
29	A	617	607	59.38
30	A	558	549	38.76
31	A	417	410	3.18
32	A	324	318	0.90
33	A	246	241	0.05
34	A	182	179	0.03
35	A	93	92	0.19
36	A	32	31	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.195	-0.148	0.072
C2	-0.235	-0.427	0.488
C3	-1.278	0.257	-0.421
C4	-2.714	-0.056	0.011
O5	1.480	1.191	0.128
O6	2.019	-0.977	-0.284
H7	-0.368	-1.520	0.485
H8	-0.371	-0.071	1.527
H9	-1.120	-0.074	-1.464
H10	-1.105	1.348	-0.407
H11	-3.445	0.438	-0.651
H12	-2.914	-1.142	-0.018
H13	-2.906	0.291	1.042
H14	2.417	1.258	-0.172

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5153	2.5539	3.9106	1.3705	1.2212	2.1202	2.1389	2.7798	2.7853	4.7326	4.2287	4.2375	1.8785
C2	1.5153		1.5429	2.5512	2.3851	2.4454	1.1018	1.1065	2.1724	2.1693	3.5139	2.8188	2.8207	3.2101
C3	2.5539	1.5429		1.5321	2.9627	3.5229	2.1926	2.1734	1.1059	1.1041	2.1869	2.1904	2.1893	3.8353
C4	3.9106	2.5512	1.5321		4.3771	4.8307	2.8056	2.7907	2.1717	2.1762	1.1032	1.1044	1.1046	5.2992
O5	1.3705	2.3851	2.9627	4.3771		2.2711	3.3006	2.6413	3.3006	2.6442	5.0428	4.9773	4.5704	0.9855
O6	1.2212	2.4454	3.5229	4.8307	2.2711		2.5659	3.1323	3.4735	3.8957	5.6561	4.9432	5.2559	2.2721
H7	2.1202	1.1018	2.1926	2.8056	3.3006	2.5659		1.7855	2.5410	3.0926	3.8200	2.6229	3.1677	3.9878
H8	2.1389	1.1065	2.1734	2.7907	2.6413	3.1323	1.7855		3.0836	2.5085	3.8018	3.1630	2.6067	3.5245
H9	2.7798	2.1724	1.1059	2.1717	3.3006	3.4735	2.5410	3.0836		1.7712	2.5152	2.5396	3.0990	3.9938
H10	2.7853	2.1693	1.1041	2.1762	2.6442	3.8957	3.0926	2.5085	1.7712		2.5228	3.1022	2.5425	3.5302
H11	4.7326	3.5139	2.1869	1.1032	5.0428	5.6561	3.8200	3.8018	2.5152	2.5228		1.7825	1.7829	5.9379
H12	4.2287	2.8188	2.1904	1.1044	4.9773	4.9432	2.6229	3.1630	2.5396	3.1022	1.7825		1.7824	5.8480
H13	4.2375	2.8207	2.1893	1.1046	4.5704	5.2559	3.1677	2.6067	3.0990	2.5425	1.7829	1.7824		5.5447
H14	1.8785	3.2101	3.8353	5.2992	0.9855	2.2721	3.9878	3.5245	3.9938	3.5302	5.9379	5.8480	5.5447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.252	C1	C2	H7	107.158
C1	C2	H8	108.327	C1	O5	H14	104.565
C2	C1	O5	111.377	C2	C1	O6	126.331
C2	C3	C4	112.129	C2	C3	H9	109.084
C2	C3	H10	108.951	C3	C2	H7	110.900
C3	C2	H8	109.128	C3	C4	H11	111.123
C3	C4	H12	111.325	C3	C4	H13	111.230
C4	C3	H9	109.760	C4	C3	H10	110.217
O5	C1	O6	122.290	H7	C2	H8	107.905
H9	C3	H10	106.534	H11	C4	H12	107.692
H11	C4	H13	107.709	H12	C4	H13	107.582

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

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	0.509
2	C	-0.357
3	C	-0.293
4	C	-0.485
5	O	-0.525
6	O	-0.428
7	H	0.181
8	H	0.179
9	H	0.163
10	H	0.173
11	H	0.164
12	H	0.162
13	H	0.160
14	H	0.397

	x	y	z	Total
	-1.092	1.244	0.276	1.679
CHELPG
AIM
ESP

	x	y	z
x	8.949	-0.028	-0.339
y	-0.028	7.224	0.089
z	-0.339	0.089	5.891

<r²>	210.920
(<r²>)^1/2	14.523

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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