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	hartrees
Energy at 0K	-307.708953
Energy at 298.15K	-307.718312
HF Energy	-307.708953
Nuclear repulsion energy	238.022796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3685	3530	43.74
2	A	3131	2999	36.88
3	A	3118	2987	33.06
4	A	3112	2981	30.31
5	A	3087	2958	0.35
6	A	3061	2932	28.03
7	A	3047	2919	9.32
8	A	3045	2917	21.20
9	A	1850	1773	295.00
10	A	1539	1475	4.51
11	A	1529	1465	6.86
12	A	1524	1460	1.04
13	A	1505	1441	4.38
14	A	1443	1382	1.36
15	A	1403	1344	16.46
16	A	1386	1328	46.23
17	A	1340	1284	1.62
18	A	1311	1256	2.28
19	A	1276	1222	18.24
20	A	1220	1169	143.66
21	A	1125	1077	6.40
22	A	1091	1045	92.04
23	A	1051	1006	3.57
24	A	924	886	0.57
25	A	899	862	2.84
26	A	876	839	8.26
27	A	763	731	10.83
28	A	731	700	51.31
29	A	629	603	72.34
30	A	577	553	43.92
31	A	429	411	3.17
32	A	331	317	1.07
33	A	249	238	0.05
34	A	188	180	0.04
35	A	93	89	0.23
36	A	35	33	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.191	-0.147	0.078
C2	-0.235	-0.390	0.519
C3	-1.272	0.234	-0.436
C4	-2.709	-0.044	0.011
O5	1.510	1.175	0.114
O6	1.980	-0.991	-0.285
H7	-0.373	-1.473	0.587
H8	-0.365	0.035	1.523
H9	-1.115	-0.165	-1.447
H10	-1.098	1.315	-0.495
H11	-3.430	0.406	-0.682
H12	-2.913	-1.121	0.052
H13	-2.902	0.370	1.008
H14	2.431	1.236	-0.201

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5120	2.5440	3.9020	1.3604	1.2109	2.1121	2.1309	2.7638	2.7757	4.7149	4.2174	4.2288	1.8782
C2	1.5120		1.5419	2.5499	2.3783	2.4318	1.0936	1.0976	2.1655	2.1636	3.5046	2.8149	2.8160	3.2044
C3	2.5440	1.5419		1.5312	2.9871	3.4780	2.1836	2.1680	1.0978	1.0959	2.1788	2.1834	2.1825	3.8428
C4	3.9020	2.5499	1.5312		4.3927	4.7933	2.7988	2.7912	2.1637	2.1673	1.0956	1.0966	1.0968	5.3015
O5	1.3604	2.3783	2.9871	4.3927		2.2517	3.2828	2.6069	3.3346	2.6818	5.0618	4.9830	4.5728	0.9757
O6	1.2109	2.4318	3.4780	4.7933	2.2517		2.5551	3.1335	3.4070	3.8517	5.6011	4.9062	5.2305	2.2729
H7	2.1121	1.0936	2.1836	2.7988	3.2828	2.5551		1.7749	2.5286	3.0769	3.8055	2.6195	3.1574	3.9770
H8	2.1309	1.0976	2.1680	2.7912	2.6069	3.1335	1.7749		3.0693	2.4996	3.7937	3.1612	2.6106	3.4968
H9	2.7638	2.1655	1.0978	2.1637	3.3346	3.4070	2.5286	3.0693		1.7596	2.5041	2.5279	3.0833	4.0108
H10	2.7757	2.1636	1.0959	2.1673	2.6818	3.8517	3.0769	2.4996	1.7596		2.5093	3.0858	2.5312	3.5425
H11	4.7149	3.5046	2.1788	1.0956	5.0618	5.6011	3.8055	3.7937	2.5041	2.5093		1.7705	1.7707	5.9387
H12	4.2174	2.8149	2.1834	1.0966	4.9830	4.9062	2.6195	3.1612	2.5279	3.0858	1.7705		1.7708	5.8456
H13	4.2288	2.8160	2.1825	1.0968	4.5728	5.2305	3.1574	2.6106	3.0833	2.5312	1.7707	1.7708		5.5366
H14	1.8782	3.2044	3.8428	5.3015	0.9757	2.2729	3.9770	3.4968	4.0108	3.5425	5.9387	5.8456	5.5366

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.820	C1	C2	H7	107.218
C1	C2	H8	108.437	C1	O5	H14	105.847
C2	C1	O5	111.673	C2	C1	O6	126.173
C2	C3	C4	112.143	C2	C3	H9	109.081
C2	C3	H10	109.039	C3	C2	H7	110.747
C3	C2	H8	109.286	C3	C4	H11	111.002
C3	C4	H12	111.307	C3	C4	H13	111.220
C4	C3	H9	109.675	C4	C3	H10	110.072
O5	C1	O6	122.149	H7	C2	H8	108.196
H9	C3	H10	106.674	H11	C4	H12	107.734
H11	C4	H13	107.734	H12	C4	H13	107.673

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

using model chemistry: B3LYPultrafine/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	-0.321
3	C	-0.263
4	C	-0.444
5	O	-0.563
6	O	-0.459
7	H	0.168
8	H	0.165
9	H	0.149
10	H	0.160
11	H	0.150
12	H	0.148
13	H	0.146
14	H	0.407

	x	y	z	Total
	-1.126	1.285	0.284	1.732
CHELPG
AIM
ESP

	x	y	z
x	8.486	-0.067	-0.326
y	-0.067	6.986	0.104
z	-0.326	0.104	5.764

<r²>	209.783
(<r²>)^1/2	14.484

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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