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	hartrees
Energy at 0K	-307.356954
Energy at 298.15K	-307.366206
HF Energy	-307.356954
Nuclear repulsion energy	237.031899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3576	3555	36.32
2	A	3056	3038	37.12
3	A	3054	3036	25.45
4	A	3044	3026	12.47
5	A	3017	3000	0.40
6	A	2977	2960	32.22
7	A	2966	2949	22.16
8	A	2965	2948	3.06
9	A	1785	1774	273.33
10	A	1432	1424	4.82
11	A	1421	1412	7.13
12	A	1417	1409	1.09
13	A	1391	1383	5.17
14	A	1348	1340	3.56
15	A	1333	1325	45.94
16	A	1321	1313	8.40
17	A	1273	1266	2.68
18	A	1232	1225	2.77
19	A	1206	1199	20.12
20	A	1161	1154	131.15
21	A	1083	1077	7.87
22	A	1051	1045	24.36
23	A	1034	1028	41.18
24	A	906	901	2.04
25	A	857	852	2.28
26	A	841	836	8.83
27	A	737	733	13.85
28	A	696	692	46.44
29	A	607	604	54.56
30	A	553	550	33.52
31	A	421	418	2.84
32	A	326	325	0.82
33	A	252	250	0.02
34	A	184	183	0.00
35	A	94	93	0.15
36	A	34	34	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.202	-0.148	0.053
C2	-0.230	-0.504	0.394
C3	-1.288	0.313	-0.368
C4	-2.715	-0.081	0.018
O5	1.424	1.199	0.146
O6	2.083	-0.932	-0.261
H7	-0.344	-1.589	0.208
H8	-0.361	-0.341	1.488
H9	-1.140	0.171	-1.460
H10	-1.119	1.392	-0.170
H11	-3.463	0.513	-0.545
H12	-2.911	-1.153	-0.192
H13	-2.901	0.084	1.100
H14	2.375	1.304	-0.092

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5150	2.5675	3.9185	1.3690	1.2200	2.1194	2.1303	2.8068	2.7950	4.7502	4.2416	4.2414	1.8720
C2	1.5150		1.5381	2.5487	2.3875	2.4419	1.1073	1.1132	2.1727	2.1683	3.5168	2.8199	2.8244	3.2078
C3	2.5675	1.5381		1.5301	2.8994	3.5949	2.2001	2.1750	1.1117	1.1096	2.1918	2.1943	2.1928	3.8044
C4	3.9185	2.5487	1.5301		4.3351	4.8810	2.8168	2.7881	2.1748	2.1797	1.1083	1.1101	1.1103	5.2762
O5	1.3690	2.3875	2.8994	4.3351		2.2680	3.3028	2.7131	3.1958	2.5705	4.9840	4.9442	4.5678	0.9851
O6	1.2200	2.4419	3.5949	4.8810	2.2680		2.5574	3.0621	3.6111	3.9577	5.7383	4.9991	5.2654	2.2618
H7	2.1194	1.1073	2.2001	2.8168	3.3028	2.5574		1.7875	2.5520	3.1033	3.8359	2.6343	3.1836	3.9815
H8	2.1303	1.1132	2.1750	2.7881	2.7131	3.0621	1.7875		3.0919	2.5157	3.8065	3.1599	2.6051	3.5615
H9	2.8068	2.1727	1.1117	2.1748	3.1958	3.6111	2.5520	3.0919		1.7764	2.5206	2.5492	3.1087	3.9381
H10	2.7950	2.1683	1.1096	2.1797	2.5705	3.9577	3.1033	2.5157	1.7764		2.5315	3.1125	2.5491	3.4960
H11	4.7502	3.5168	2.1918	1.1083	4.9840	5.7383	3.8359	3.8065	2.5206	2.5315		1.7900	1.7904	5.9089
H12	4.2416	2.8199	2.1943	1.1101	4.9442	4.9991	2.6343	3.1599	2.5492	3.1125	1.7900		1.7889	5.8299
H13	4.2414	2.8244	2.1928	1.1103	4.5678	5.2654	3.1836	2.6051	3.1087	2.5491	1.7904	1.7889		5.5446
H14	1.8720	3.2078	3.8044	5.2762	0.9851	2.2618	3.9815	3.5615	3.9381	3.4960	5.9089	5.8299	5.5446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.472	C1	C2	H7	106.815
C1	C2	H8	107.312	C1	O5	H14	104.155
C2	C1	O5	111.656	C2	C1	O6	126.121
C2	C3	C4	112.339	C2	C3	H9	109.096
C2	C3	H10	108.881	C3	C2	H7	111.499
C3	C2	H8	109.191	C3	C4	H11	111.346
C3	C4	H12	111.441	C3	C4	H13	111.307
C4	C3	H9	109.810	C4	C3	H10	110.314
O5	C1	O6	122.222	H7	C2	H8	107.227
H9	C3	H10	106.205	H11	C4	H12	107.588
H11	C4	H13	107.604	H12	C4	H13	107.348

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.095
2	C	-0.005
3	C	-0.082
4	C	-0.052
5	O	-0.149
6	O	-0.216
7	H	0.039
8	H	0.054
9	H	0.032
10	H	0.039
11	H	0.031
12	H	0.036
13	H	0.033
14	H	0.145

	x	y	z	Total
	-1.091	1.206	0.302	1.655
CHELPG
AIM
ESP

	x	y	z
x	9.457	0.047	-0.302
y	0.047	7.563	0.017
z	-0.302	0.017	6.162

<r²>	211.620
(<r²>)^1/2	14.547

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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