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	hartrees
Energy at 0K	-307.642613
Energy at 298.15K	-307.651797
HF Energy	-307.642613
Nuclear repulsion energy	235.662586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3581	3574	38.97
2	A	3042	3036	31.01
3	A	3025	3020	34.94
4	A	3020	3015	30.05
5	A	2996	2990	0.17
6	A	2985	2979	23.21
7	A	2966	2960	11.20
8	A	2954	2948	27.35
9	A	1717	1714	301.57
10	A	1447	1445	6.01
11	A	1435	1432	6.67
12	A	1431	1428	1.31
13	A	1422	1420	3.79
14	A	1353	1351	1.05
15	A	1316	1313	21.10
16	A	1303	1300	25.45
17	A	1270	1268	2.54
18	A	1239	1237	0.12
19	A	1212	1210	19.05
20	A	1145	1143	123.06
21	A	1067	1065	6.68
22	A	1023	1021	133.01
23	A	1006	1004	3.88
24	A	880	878	2.24
25	A	859	857	3.64
26	A	834	833	15.20
27	A	728	726	0.93
28	A	709	708	33.47
29	A	609	608	65.03
30	A	559	558	38.94
31	A	411	411	3.22
32	A	320	319	0.98
33	A	233	232	0.02
34	A	182	182	0.18
35	A	84	84	0.40
36	A	30	30	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	1.179	-0.130	0.116
C2	-0.243	-0.074	0.647
C3	-1.279	0.020	-0.511
C4	-2.730	0.030	0.010
O5	1.714	1.135	-0.055
O6	1.802	-1.144	-0.172
H7	-0.416	-0.998	1.226
H8	-0.353	0.797	1.317
H9	-1.130	-0.838	-1.193
H10	-1.083	0.937	-1.097
H11	-3.447	0.089	-0.830
H12	-2.956	-0.889	0.583
H13	-2.913	0.897	0.673
H14	2.609	1.003	-0.437

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5193	2.5415	3.9146	1.3835	1.2242	2.1282	2.1565	2.7476	2.7807	4.7275	4.2304	4.2559	1.9064
C2	1.5193		1.5562	2.5697	2.4051	2.4488	1.1039	1.1050	2.1806	2.1843	3.5318	2.8333	2.8412	3.2361
C3	2.5415	1.5562		1.5420	3.2258	3.3107	2.1905	2.1915	1.1063	1.1061	2.1927	2.1989	2.2000	4.0112
C4	3.9146	2.5697	1.5420		4.5799	4.6854	2.8098	2.8195	2.1820	2.1819	1.1055	1.1065	1.1066	5.4460
O5	1.3835	2.4051	3.2258	4.5799		2.2831	3.2750	2.5041	3.6431	2.9914	5.3224	5.1294	4.6898	0.9823
O6	1.2242	2.4488	3.3107	4.6854	2.2831		2.6254	3.2603	3.1196	3.6759	5.4320	4.8242	5.2067	2.3088
H7	2.1282	1.1039	2.1905	2.8098	3.2750	2.6254		1.7989	2.5272	3.0966	3.8210	2.6228	3.1837	3.9901
H8	2.1565	1.1050	2.1915	2.8195	2.5041	3.2603	1.7989		3.0949	2.5264	3.8320	3.1871	2.6417	3.4491
H9	2.7476	2.1806	1.1063	2.1820	3.6431	3.1196	2.5272	3.0949		1.7785	2.5222	2.5478	3.1097	4.2358
H10	2.7807	2.1843	1.1061	2.1819	2.9914	3.6759	3.0966	2.5264	1.7785		2.5254	3.1089	2.5459	3.7518
H11	4.7275	3.5318	2.1927	1.1055	5.3224	5.4320	3.8210	3.8320	2.5222	2.5254		1.7874	1.7874	6.1376
H12	4.2304	2.8333	2.1989	1.1065	5.1294	4.8242	2.6228	3.1871	2.5478	3.1089	1.7874		1.7888	5.9660
H13	4.2559	2.8412	2.2000	1.1066	4.6898	5.2067	3.1837	2.6417	3.1097	2.5459	1.7874	1.7888		5.6337
H14	1.9064	3.2361	4.0112	5.4460	0.9823	2.3088	3.9901	3.4491	4.2358	3.7518	6.1376	5.9660	5.6337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.448	C1	C2	H7	107.385
C1	C2	H8	109.508	C1	O5	H14	106.134
C2	C1	O5	111.814	C2	C1	O6	126.062
C2	C3	C4	112.078	C2	C3	H9	108.791
C2	C3	H10	109.089	C3	C2	H7	109.687
C3	C2	H8	109.704	C3	C4	H11	110.759
C3	C4	H12	111.187	C3	C4	H13	111.262
C4	C3	H9	109.872	C4	C3	H10	109.871
O5	C1	O6	122.096	H7	C2	H8	109.053
H9	C3	H10	106.998	H11	C4	H12	107.809
H11	C4	H13	107.811	H12	C4	H13	107.860

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

using model chemistry: BLYP/aug-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	0.789
2	C	0.990
3	C	1.033
4	C	0.961
5	O	-0.400
6	O	-0.536
7	H	-0.467
8	H	-0.495
9	H	-0.507
10	H	-0.512
11	H	-0.351
12	H	-0.314
13	H	-0.316
14	H	0.125

	x	y	z	Total
	-1.249	1.382	0.145	1.868
CHELPG
AIM
ESP

	x	y	z
x	11.319	0.002	-0.382
y	0.002	9.012	0.009
z	-0.382	0.009	7.892

<r²>	214.001
(<r²>)^1/2	14.629

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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