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	hartrees
Energy at 0K	-307.248927
Energy at 298.15K	-307.258178
HF Energy	-307.248927
Nuclear repulsion energy	235.436600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3470	3422	12.33
2	A	3076	3033	42.29
3	A	3068	3026	32.06
4	A	3060	3017	17.13
5	A	3033	2991	0.03
6	A	2994	2953	30.46
7	A	2982	2941	1.31
8	A	2978	2937	26.90
9	A	1703	1679	225.67
10	A	1508	1487	9.33
11	A	1499	1478	9.47
12	A	1496	1476	2.43
13	A	1471	1450	4.94
14	A	1413	1393	3.86
15	A	1356	1337	3.62
16	A	1336	1318	45.08
17	A	1306	1288	4.99
18	A	1288	1270	2.86
19	A	1244	1227	1.31
20	A	1158	1142	81.59
21	A	1106	1090	9.34
22	A	1060	1045	74.21
23	A	1036	1022	78.74
24	A	914	901	4.16
25	A	884	872	4.47
26	A	839	828	21.76
27	A	755	745	7.21
28	A	690	680	75.20
29	A	612	603	80.33
30	A	551	543	42.00
31	A	420	414	3.91
32	A	331	326	1.39
33	A	238	235	0.05
34	A	188	185	0.07
35	A	90	89	0.15
36	A	32	32	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.191	-0.157	0.069
C2	-0.233	-0.460	0.459
C3	-1.283	0.275	-0.411
C4	-2.720	-0.066	0.016
O5	1.456	1.214	0.135
O6	2.061	-0.977	-0.277
H7	-0.365	-1.552	0.393
H8	-0.375	-0.164	1.516
H9	-1.132	-0.001	-1.472
H10	-1.107	1.363	-0.337
H11	-3.456	0.463	-0.614
H12	-2.918	-1.149	-0.072
H13	-2.903	0.226	1.066
H14	2.400	1.363	-0.136

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5076	2.5570	3.9126	1.3977	1.2441	2.1152	2.1325	2.7919	2.7845	4.7380	4.2295	4.2310	1.9531
C2	1.5076		1.5493	2.5566	2.3998	2.4640	1.1022	1.1072	2.1790	2.1725	3.5201	2.8221	2.8225	3.2577
C3	2.5570	1.5493		1.5374	2.9462	3.5729	2.1974	2.1757	1.1065	1.1044	2.1908	2.1948	2.1929	3.8503
C4	3.9126	2.5566	1.5374		4.3689	4.8757	2.8103	2.7859	2.1775	2.1835	1.1034	1.1049	1.1050	5.3178
O5	1.3977	2.3998	2.9462	4.3689		2.3096	3.3217	2.6750	3.2792	2.6096	5.0252	4.9754	4.5649	0.9938
O6	1.2441	2.4640	3.5729	4.8757	2.3096		2.5818	3.1321	3.5458	3.9380	5.7118	4.9861	5.2810	2.3686
H7	2.1152	1.1022	2.1974	2.8103	3.3217	2.5818		1.7863	2.5443	3.0952	3.8248	2.6259	3.1711	4.0530
H8	2.1325	1.1072	2.1757	2.7859	2.6750	3.1321	1.7863		3.0872	2.5102	3.7980	3.1559	2.5973	3.5722
H9	2.7919	2.1790	1.1065	2.1775	3.2792	3.5458	2.5443	3.0872		1.7742	2.5212	2.5441	3.1034	4.0149
H10	2.7845	2.1725	1.1044	2.1835	2.6096	3.9380	3.0952	2.5102	1.7742		2.5314	3.1082	2.5470	3.5123
H11	4.7380	3.5201	2.1908	1.1034	5.0252	5.7118	3.8248	3.7980	2.5212	2.5314		1.7838	1.7841	5.9444
H12	4.2295	2.8221	2.1948	1.1049	4.9754	4.9861	2.6259	3.1559	2.5441	3.1082	1.7838		1.7846	5.8820
H13	4.2310	2.8225	2.1929	1.1050	4.5649	5.2810	3.1711	2.5973	3.1034	2.5470	1.7841	1.7846		5.5550
H14	1.9531	3.2577	3.8503	5.3178	0.9938	2.3686	4.0530	3.5722	4.0149	3.5123	5.9444	5.8820	5.5550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.535	C1	C2	H7	107.269
C1	C2	H8	108.313	C1	O5	H14	108.328
C2	C1	O5	111.329	C2	C1	O6	126.866
C2	C3	C4	111.842	C2	C3	H9	109.130
C2	C3	H10	108.744	C3	C2	H7	110.815
C3	C2	H8	108.833	C3	C4	H11	111.046
C3	C4	H12	111.274	C3	C4	H13	111.119
C4	C3	H9	109.821	C4	C3	H10	110.416
O5	C1	O6	121.805	H7	C2	H8	107.902
H9	C3	H10	106.743	H11	C4	H12	107.753
H11	C4	H13	107.773	H12	C4	H13	107.710

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

using model chemistry: PBEPBE/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	0.415
2	C	-0.317
3	C	-0.283
4	C	-0.456
5	O	-0.515
6	O	-0.382
7	H	0.179
8	H	0.184
9	H	0.158
10	H	0.177
11	H	0.156
12	H	0.154
13	H	0.153
14	H	0.376

	x	y	z	Total
	-1.215	1.232	0.297	1.756
CHELPG
AIM
ESP

	x	y	z
x	8.815	-0.076	-0.384
y	-0.076	7.281	0.136
z	-0.384	0.136	5.662

<r²>	213.009
(<r²>)^1/2	14.595

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

using model chemistry: PBEPBE/6-31G

States and conformations

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