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	hartrees
Energy at 0K	-307.708965
Energy at 298.15K	-307.718355
HF Energy	-307.708965
Nuclear repulsion energy	238.030386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3686	3540	43.61
2	A	3132	3008	36.00
3	A	3118	2995	33.34
4	A	3113	2989	30.94
5	A	3088	2965	0.47
6	A	3062	2941	27.03
7	A	3048	2927	10.29
8	A	3045	2925	21.13
9	A	1850	1777	294.40
10	A	1540	1479	4.51
11	A	1530	1469	6.88
12	A	1525	1464	0.98
13	A	1505	1445	4.48
14	A	1444	1387	1.38
15	A	1403	1348	16.92
16	A	1386	1331	46.94
17	A	1340	1287	1.69
18	A	1312	1260	2.32
19	A	1276	1225	17.55
20	A	1220	1172	142.84
21	A	1125	1080	6.64
22	A	1091	1047	93.02
23	A	1051	1009	3.52
24	A	924	888	0.58
25	A	901	865	3.12
26	A	877	842	8.04
27	A	764	734	10.25
28	A	732	703	51.38
29	A	631	606	72.31
30	A	578	555	44.53
31	A	429	412	3.17
32	A	332	318	1.07
33	A	250	241	0.05
34	A	189	181	0.04
35	A	100	96	0.23
36	A	41	39	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	1.190	-0.146	0.080
C2	-0.235	-0.376	0.531
C3	-1.270	0.224	-0.443
C4	-2.709	-0.039	0.010
O5	1.518	1.173	0.108
O6	1.970	-0.997	-0.284
H7	-0.375	-1.457	0.626
H8	-0.365	0.076	1.522
H9	-1.113	-0.204	-1.442
H10	-1.095	1.302	-0.531
H11	-3.428	0.392	-0.695
H12	-2.914	-1.114	0.081
H13	-2.902	0.402	0.995
H14	2.437	1.226	-0.215

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5119	2.5418	3.9006	1.3603	1.2110	2.1125	2.1320	2.7605	2.7730	4.7128	4.2162	4.2281	1.8783
C2	1.5119		1.5422	2.5501	2.3778	2.4318	1.0936	1.0975	2.1654	2.1637	3.5049	2.8147	2.8164	3.2041
C3	2.5418	1.5422		1.5311	2.9968	3.4663	2.1831	2.1683	1.0978	1.0959	2.1788	2.1833	2.1824	3.8474
C4	3.9006	2.5501	1.5311		4.3987	4.7851	2.7988	2.7914	2.1639	2.1673	1.0956	1.0966	1.0968	5.3044
O5	1.3603	2.3778	2.9968	4.3987		2.2518	3.2817	2.5981	3.3497	2.6931	5.0714	4.9879	4.5736	0.9758
O6	1.2110	2.4318	3.4663	4.7851	2.2518		2.5572	3.1416	3.3871	3.8394	5.5888	4.8991	5.2279	2.2732
H7	2.1125	1.0936	2.1831	2.7988	3.2817	2.5572		1.7755	2.5273	3.0765	3.8051	2.6191	3.1582	3.9767
H8	2.1320	1.0975	2.1683	2.7914	2.5981	3.1416	1.7755		3.0693	2.4999	3.7941	3.1607	2.6110	3.4921
H9	2.7605	2.1654	1.0978	2.1639	3.3497	3.3871	2.5273	3.0693		1.7598	2.5042	2.5282	3.0834	4.0191
H10	2.7730	2.1637	1.0959	2.1673	2.6931	3.8394	3.0765	2.4999	1.7598		2.5096	3.0858	2.5308	3.5471
H11	4.7128	3.5049	2.1788	1.0956	5.0714	5.5888	3.8051	3.7941	2.5042	2.5096		1.7705	1.7708	5.9436
H12	4.2162	2.8147	2.1833	1.0966	4.9879	4.8991	2.6191	3.1607	2.5282	3.0858	1.7705		1.7708	5.8483
H13	4.2281	2.8164	2.1824	1.0968	4.5736	5.2279	3.1582	2.6110	3.0834	2.5308	1.7708	1.7708		5.5363
H14	1.8783	3.2041	3.8474	5.3044	0.9758	2.2732	3.9767	3.4921	4.0191	3.5471	5.9436	5.8483	5.5363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.666	C1	C2	H7	107.258
C1	C2	H8	108.541	C1	O5	H14	105.858
C2	C1	O5	111.657	C2	C1	O6	126.178
C2	C3	C4	112.146	C2	C3	H9	109.060
C2	C3	H10	109.030	C3	C2	H7	110.693
C3	C2	H8	109.297	C3	C4	H11	111.004
C3	C4	H12	111.303	C3	C4	H13	111.216
C4	C3	H9	109.695	C4	C3	H10	110.070
O5	C1	O6	122.159	H7	C2	H8	108.261
H9	C3	H10	106.682	H11	C4	H12	107.731
H11	C4	H13	107.744	H12	C4	H13	107.673

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

using model chemistry: B3LYP/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	0.555
2	C	-0.320
3	C	-0.263
4	C	-0.444
5	O	-0.563
6	O	-0.458
7	H	0.168
8	H	0.164
9	H	0.149
10	H	0.159
11	H	0.150
12	H	0.148
13	H	0.146
14	H	0.407

	x	y	z	Total
	-1.119	1.290	0.275	1.729
CHELPG
AIM
ESP

	x	y	z
x	8.481	-0.066	-0.329
y	-0.066	6.986	0.102
z	-0.329	0.102	5.771

<r²>	209.692
(<r²>)^1/2	14.481

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

using model chemistry: B3LYP/6-31G*

States and conformations

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